3-(4-amino-3-fluorophenyl)butan-2-one;4-[4-(aminomethyl)-3-fluorophenyl]-1-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]pentan-3-one;tert-butyl N-[2-[4-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]-2-fluorophenyl]ethylsulfonyl]carbamate;tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;4-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]-2-fluorobenzonitrile;2-[4-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]-2-fluorophenyl]ethanesulfonamide;2-(4-cyano-3-fluorophenyl)propanoic acid;3-(3-fluoro-4-iodophenyl)butan-2-one;3-(3-fluoro-4-nitrophenyl)butan-2-one;2-(3-fluoro-4-nitrophenyl)propanoic acid;2-fluoro-4-(3-oxobutan-2-yl)benzonitrile;methane;N-(oxomethylidene)sulfamoyl chloride

C181H198Cl6F10IN24O29S4+ — CID 158783843

IUPAC3-(4-amino-3-fluorophenyl)butan-2-one;4-[4-(aminomethyl)-3-fluorophenyl]-1-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]pentan-3-one;tert-butyl N-[2-[4-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]-2-fluorophenyl]ethylsulfonyl]carbamate;tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;4-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]-2-fluorobenzonitrile;2-[4-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]-2-fluorophenyl]ethanesulfonamide;2-(4-cyano-3-fluorophenyl)propanoic acid;3-(3-fluoro-4-iodophenyl)butan-2-one;3-(3-fluoro-4-nitrophenyl)butan-2-one;2-(3-fluoro-4-nitrophenyl)propanoic acid;2-fluoro-4-(3-oxobutan-2-yl)benzonitrile;methane;N-(oxomethylidene)sulfamoyl chloride
SMILESC.C.CC(=O)C(C)c1ccc(C#N)c(F)c1.CC(=O)C(C)c1ccc(I)c(F)c1.CC(=O)C(C)c1ccc(N)c(F)c1.CC(=O)C(C)c1ccc([N+](=O)[O-])c(F)c1.CC(C(=O)O)c1ccc(C#N)c(F)c1.CC(C(=O)O)c1ccc([N+](=O)[O-])c(F)c1.CN(C)c1cc[n+](S(=O)(=O)NC(=O)OC(C)(C)C)cc1.Cc1cc(CCC(=O)C(C)c2ccc(C#N)c(F)c2)n(-c2cccc(Cl)c2)n1.Cc1cc(CCC(=O)C(C)c2ccc(CCS(=O)(=O)NC(=O)OC(C)(C)C)c(F)c2)n(-c2cccc(Cl)c2)n1.Cc1cc(CCC(=O)C(C)c2ccc(CCS(N)(=O)=O)c(F)c2)n(-c2cccc(Cl)c2)n1.Cc1cc(CCC(=O)C(C)c2ccc(CN)c(F)c2)n(-c2cccc(Cl)c2)n1.Cc1cc(CN)n(-c2cccc(Cl)c2)n1.O=C=NS(=O)(=O)Cl
InChIInChI=1S/C28H33ClFN3O5S.C23H25ClFN3O3S.C22H23ClFN3O.C22H19ClFN3O.C12H19N3O4S.C11H12ClN3.C11H10FNO.C10H10FIO.C10H10FNO3.C10H8FNO2.C10H12FNO.C9H8FNO4.CClNO3S.2CH4/c1-18-15-24(33(31-18)23-8-6-7-22(29)17-23)11-12-26(34)19(2)21-10-9-20(25(30)16-21)13-14-39(36,37)32-27(35)38-28(3,4)5;1-15-12-21(28(27-15)20-5-3-4-19(24)14-20)8-9-23(29)16(2)18-7-6-17(22(25)13-18)10-11-32(26,30)31;2*1-14-10-20(27(26-14)19-5-3-4-18(23)12-19)8-9-22(28)15(2)16-6-7-17(13-25)21(24)11-16;1-12(2,3)19-11(16)13-20(17,18)15-8-6-10(7-9-15)14(4)5;1-8-5-11(7-13)15(14-8)10-4-2-3-9(12)6-10;1-7(8(2)14)9-3-4-10(6-13)11(12)5-9;1-6(7(2)13)8-3-4-10(12)9(11)5-8;1-6(7(2)13)8-3-4-10(12(14)15)9(11)5-8;1-6(10(13)14)7-2-3-8(5-12)9(11)4-7;1-6(7(2)13)8-3-4-10(12)9(11)5-8;1-5(9(12)13)6-2-3-8(11(14)15)7(10)4-6;2-7(5,6)3-1-4;;/h6-10,15-17,19H,11-14H2,1-5H3,(H,32,35);3-7,12-14,16H,8-11H2,1-2H3,(H2,26,30,31);3-7,10-12,15H,8-9,13,25H2,1-2H3;3-7,10-12,15H,8-9H2,1-2H3;6-9H,1-5H3;2-6H,7,13H2,1H3;3-5,7H,1-2H3;3-6H,1-2H3;3-6H,1-2H3;2-4,6H,1H3,(H,13,14);3-6H,12H2,1-2H3;2-5H,1H3,(H,12,13);;2*1H4/p+1
InChIKeyVAMLJYGEQAGUQK-UHFFFAOYSA-O
MW3831.58 g/mol
LogP37.55
Rot. Bonds52

About 3-(4-amino-3-fluorophenyl)butan-2-one;4-[4-(aminomethyl)-3-fluorophenyl]-1-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]pentan-3-one;tert-butyl N-[2-[4-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]-2-fluorophenyl]ethylsulfonyl]carbamate;tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;4-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]-2-fluorobenzonitrile;2-[4-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]-2-fluorophenyl]ethanesulfonamide;2-(4-cyano-3-fluorophenyl)propanoic acid;3-(3-fluoro-4-iodophenyl)butan-2-one;3-(3-fluoro-4-nitrophenyl)butan-2-one;2-(3-fluoro-4-nitrophenyl)propanoic acid;2-fluoro-4-(3-oxobutan-2-yl)benzonitrile;methane;N-(oxomethylidene)sulfamoyl chloride

3-(4-amino-3-fluorophenyl)butan-2-one;4-[4-(aminomethyl)-3-fluorophenyl]-1-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]pentan-3-one;tert-butyl N-[2-[4-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]-2-fluorophenyl]ethylsulfonyl]carbamate;tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;4-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]-2-fluorobenzonitrile;2-[4-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]-2-fluorophenyl]ethanesulfonamide;2-(4-cyano-3-fluorophenyl)propanoic acid;3-(3-fluoro-4-iodophenyl)butan-2-one;3-(3-fluoro-4-nitrophenyl)butan-2-one;2-(3-fluoro-4-nitrophenyl)propanoic acid;2-fluoro-4-(3-oxobutan-2-yl)benzonitrile;methane;N-(oxomethylidene)sulfamoyl chloride (PubChem CID 158783843) has the molecular formula C181H198Cl6F10IN24O29S4+ and a molecular weight of 3831.58 g/mol. Its IUPAC name is 3-(4-amino-3-fluorophenyl)butan-2-one;4-[4-(aminomethyl)-3-fluorophenyl]-1-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]pentan-3-one;tert-butyl N-[2-[4-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]-2-fluorophenyl]ethylsulfonyl]carbamate;tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;4-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]-2-fluorobenzonitrile;2-[4-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]-2-fluorophenyl]ethanesulfonamide;2-(4-cyano-3-fluorophenyl)propanoic acid;3-(3-fluoro-4-iodophenyl)butan-2-one;3-(3-fluoro-4-nitrophenyl)butan-2-one;2-(3-fluoro-4-nitrophenyl)propanoic acid;2-fluoro-4-(3-oxobutan-2-yl)benzonitrile;methane;N-(oxomethylidene)sulfamoyl chloride.

Molecular Properties

Compound Name3-(4-amino-3-fluorophenyl)butan-2-one;4-[4-(aminomethyl)-3-fluorophenyl]-1-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]pentan-3-one;tert-butyl N-[2-[4-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]-2-fluorophenyl]ethylsulfonyl]carbamate;tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;4-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]-2-fluorobenzonitrile;2-[4-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]-2-fluorophenyl]ethanesulfonamide;2-(4-cyano-3-fluorophenyl)propanoic acid;3-(3-fluoro-4-iodophenyl)butan-2-one;3-(3-fluoro-4-nitrophenyl)butan-2-one;2-(3-fluoro-4-nitrophenyl)propanoic acid;2-fluoro-4-(3-oxobutan-2-yl)benzonitrile;methane;N-(oxomethylidene)sulfamoyl chloride
PubChem CID158783843
Molecular FormulaC181H198Cl6F10IN24O29S4+
Molecular Weight3831.58 g/mol
Exact Mass3826.07
IUPAC Name3-(4-amino-3-fluorophenyl)butan-2-one;4-[4-(aminomethyl)-3-fluorophenyl]-1-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]pentan-3-one;tert-butyl N-[2-[4-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]-2-fluorophenyl]ethylsulfonyl]carbamate;tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;4-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]-2-fluorobenzonitrile;2-[4-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]-2-fluorophenyl]ethanesulfonamide;2-(4-cyano-3-fluorophenyl)propanoic acid;3-(3-fluoro-4-iodophenyl)butan-2-one;3-(3-fluoro-4-nitrophenyl)butan-2-one;2-(3-fluoro-4-nitrophenyl)propanoic acid;2-fluoro-4-(3-oxobutan-2-yl)benzonitrile;methane;N-(oxomethylidene)sulfamoyl chloride
SMILESC.C.CC(=O)C(C)c1ccc(C#N)c(F)c1.CC(=O)C(C)c1ccc(I)c(F)c1.CC(=O)C(C)c1ccc(N)c(F)c1.CC(=O)C(C)c1ccc([N+](=O)[O-])c(F)c1.CC(C(=O)O)c1ccc(C#N)c(F)c1.CC(C(=O)O)c1ccc([N+](=O)[O-])c(F)c1.CN(C)c1cc[n+](S(=O)(=O)NC(=O)OC(C)(C)C)cc1.Cc1cc(CCC(=O)C(C)c2ccc(C#N)c(F)c2)n(-c2cccc(Cl)c2)n1.Cc1cc(CCC(=O)C(C)c2ccc(CCS(=O)(=O)NC(=O)OC(C)(C)C)c(F)c2)n(-c2cccc(Cl)c2)n1.Cc1cc(CCC(=O)C(C)c2ccc(CCS(N)(=O)=O)c(F)c2)n(-c2cccc(Cl)c2)n1.Cc1cc(CCC(=O)C(C)c2ccc(CN)c(F)c2)n(-c2cccc(Cl)c2)n1.Cc1cc(CN)n(-c2cccc(Cl)c2)n1.O=C=NS(=O)(=O)Cl
InChIInChI=1S/C28H33ClFN3O5S.C23H25ClFN3O3S.C22H23ClFN3O.C22H19ClFN3O.C12H19N3O4S.C11H12ClN3.C11H10FNO.C10H10FIO.C10H10FNO3.C10H8FNO2.C10H12FNO.C9H8FNO4.CClNO3S.2CH4/c1-18-15-24(33(31-18)23-8-6-7-22(29)17-23)11-12-26(34)19(2)21-10-9-20(25(30)16-21)13-14-39(36,37)32-27(35)38-28(3,4)5;1-15-12-21(28(27-15)20-5-3-4-19(24)14-20)8-9-23(29)16(2)18-7-6-17(22(25)13-18)10-11-32(26,30)31;2*1-14-10-20(27(26-14)19-5-3-4-18(23)12-19)8-9-22(28)15(2)16-6-7-17(13-25)21(24)11-16;1-12(2,3)19-11(16)13-20(17,18)15-8-6-10(7-9-15)14(4)5;1-8-5-11(7-13)15(14-8)10-4-2-3-9(12)6-10;1-7(8(2)14)9-3-4-10(6-13)11(12)5-9;1-6(7(2)13)8-3-4-10(12)9(11)5-8;1-6(7(2)13)8-3-4-10(12(14)15)9(11)5-8;1-6(10(13)14)7-2-3-8(5-12)9(11)4-7;1-6(7(2)13)8-3-4-10(12)9(11)5-8;1-5(9(12)13)6-2-3-8(11(14)15)7(10)4-6;2-7(5,6)3-1-4;;/h6-10,15-17,19H,11-14H2,1-5H3,(H,32,35);3-7,12-14,16H,8-11H2,1-2H3,(H2,26,30,31);3-7,10-12,15H,8-9,13,25H2,1-2H3;3-7,10-12,15H,8-9H2,1-2H3;6-9H,1-5H3;2-6H,7,13H2,1H3;3-5,7H,1-2H3;3-6H,1-2H3;3-6H,1-2H3;2-4,6H,1H3,(H,13,14);3-6H,12H2,1-2H3;2-5H,1H3,(H,12,13);;2*1H4/p+1
InChIKeyVAMLJYGEQAGUQK-UHFFFAOYSA-O
XLogP37.55
TPSA811.76 Ų
H-Bond Donors8
H-Bond Acceptors44
Rotatable Bonds52
Heavy Atoms255
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003831.58
LogP ≤ 537.55
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1044

Analyze 3-(4-amino-3-fluorophenyl)butan-2-one;4-[4-(aminomethyl)-3-fluorophenyl]-1-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]pentan-3-one;tert-butyl N-[2-[4-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]-2-fluorophenyl]ethylsulfonyl]carbamate;tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;4-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]-2-fluorobenzonitrile;2-[4-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]-2-fluorophenyl]ethanesulfonamide;2-(4-cyano-3-fluorophenyl)propanoic acid;3-(3-fluoro-4-iodophenyl)butan-2-one;3-(3-fluoro-4-nitrophenyl)butan-2-one;2-(3-fluoro-4-nitrophenyl)propanoic acid;2-fluoro-4-(3-oxobutan-2-yl)benzonitrile;methane;N-(oxomethylidene)sulfamoyl chloride with MolForge

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Related Compounds

4-[4-(aminomethyl)-3-chlorophenyl]-1-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]pentan-3-one;tert-butyl N-[[2-chloro-4-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]phenyl]methyl]carbamate;4-[3-chloro-4-(2-methylsulfonylethyl)phenyl]-1-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]pentan-3-one
CID 158258043
1-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-4-[3-fluoro-4-(2-hydroxyethyl)phenyl]pentan-3-one
CID 158798054
5-bromopyridine-2-carboxylic acid;1-(5-bromo-2-pyridinyl)-2-phenylethanone;[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;1-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-4-[6-(2-phenylacetyl)-3-pyridinyl]pentan-3-one;2,5-dibromopyridine;3-[6-(2-phenylacetyl)-3-pyridinyl]butan-2-one;2-[6-(2-phenylacetyl)-3-pyridinyl]propanoic acid
CID 159963883
[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methanamine;N-[5-[5-[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-3-oxopentan-2-yl]-3-fluoro-2-pyridinyl]methanesulfonamide;ethyl 2-(6-amino-5-fluoro-3-pyridinyl)propanoate;ethyl 2-chloropropanoate;ethyl 2-[5-fluoro-6-(methanesulfonamido)-3-pyridinyl]propanoate;ethyl 2-(5-fluoro-6-nitro-3-pyridinyl)propanoate;2-[5-fluoro-6-(methanesulfonamido)-3-pyridinyl]propanoic acid;3-fluoro-2-nitropyridine
CID 162076575
tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;tert-butyl N-[(3-nitrophenyl)methylsulfamoyl]carbamate;dichloromethane;N,N-diethylethanamine;methane;(3-nitrophenyl)methanamine
CID 160972862
1-(bromomethyl)-2-fluoro-4-nitrobenzene;tert-butyl N-[2-(4-amino-2-fluorophenyl)ethylsulfonyl]carbamate;tert-butyl N-[2-(2-fluoro-4-nitrophenyl)ethylsulfonyl]carbamate;tert-butyl N-[2-[2-fluoro-4-[2-oxo-4-[2-pyrrolidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]butyl]phenyl]ethylsulfonyl]carbamate;2-fluoro-1-methyl-4-nitrobenzene;(2-fluoro-4-nitrophenyl)methanamine;2-[(2-fluoro-4-nitrophenyl)methyl]isoindole-1,3-dione;2-[2-fluoro-4-[2-oxo-4-[2-pyrrolidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]butyl]phenyl]ethanesulfonamide;phenyl 2-[3-fluoro-4-[2-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]ethyl]phenyl]acetate;[2-pyrrolidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]methanamine
CID 161316533
4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-1-[3-fluoro-4-(2-methoxyethoxy)phenyl]butan-2-one;[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methanamine;1,2-difluoro-4-nitrobenzene;3-fluoro-4-(2-methoxyethoxy)aniline;2-fluoro-1-(2-methoxyethoxy)-4-nitrobenzene;phenyl N-[3-fluoro-4-(2-methoxyethoxy)phenyl]carbamate;hydrochloride
CID 161018803
2-[(5-amino-2-pyridinyl)amino]ethanol;2-chloro-5-nitropyridine;4-[2-(3,4-difluorophenyl)-5-methylpyrazol-3-yl]-1-[6-(2-hydroxyethylamino)-3-pyridinyl]butan-2-one;[2-(3,4-difluorophenyl)-5-methylpyrazol-3-yl]methanamine;1-[6-(2-hydroxyethylamino)-3-pyridinyl]propan-2-one;2-[(5-nitro-2-pyridinyl)amino]ethanol;hydrochloride
CID 157461240
N-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-2-[4-[(dimethylamino)methyl]-3-fluorophenyl]propanamide
CID 70817048
3-(3-fluoro-4-nitrophenyl)butan-2-one
CID 70847643
(2R)-2-(3-fluoro-4-nitrophenyl)propanoic acid
CID 131301299
(2-amino-5-chlorophenyl)-phenylmethanone;2-(2-benzoyl-4-chlorophenyl)-4-(diethylamino)benzenesulfonamide;2-(2-benzoyl-4-chlorophenyl)-4-nitrobenzenesulfonamide;2-(2-benzoyl-4-iodophenyl)-4-propan-2-yloxybenzenesulfonamide;2-[4-chloro-2-(3-chlorobenzoyl)phenyl]-4-propan-2-ylbenzenesulfonamide;2-[4-chloro-2-(3-fluorobenzoyl)phenyl]-4-methylbenzenesulfonamide
CID 173111623

Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-3-fluorophenyl)butan-2-one;4-[4-(aminomethyl)-3-fluorophenyl]-1-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]pentan-3-one;tert-butyl N-[2-[4-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]-2-fluorophenyl]ethylsulfonyl]carbamate;tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;4-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]-2-fluorobenzonitrile;2-[4-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]-2-fluorophenyl]ethanesulfonamide;2-(4-cyano-3-fluorophenyl)propanoic acid;3-(3-fluoro-4-iodophenyl)butan-2-one;3-(3-fluoro-4-nitrophenyl)butan-2-one;2-(3-fluoro-4-nitrophenyl)propanoic acid;2-fluoro-4-(3-oxobutan-2-yl)benzonitrile;methane;N-(oxomethylidene)sulfamoyl chloride?
The IUPAC name of 3-(4-amino-3-fluorophenyl)butan-2-one;4-[4-(aminomethyl)-3-fluorophenyl]-1-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]pentan-3-one;tert-butyl N-[2-[4-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]-2-fluorophenyl]ethylsulfonyl]carbamate;tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;4-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]-2-fluorobenzonitrile;2-[4-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]-2-fluorophenyl]ethanesulfonamide;2-(4-cyano-3-fluorophenyl)propanoic acid;3-(3-fluoro-4-iodophenyl)butan-2-one;3-(3-fluoro-4-nitrophenyl)butan-2-one;2-(3-fluoro-4-nitrophenyl)propanoic acid;2-fluoro-4-(3-oxobutan-2-yl)benzonitrile;methane;N-(oxomethylidene)sulfamoyl chloride (CID 158783843) is 3-(4-amino-3-fluorophenyl)butan-2-one;4-[4-(aminomethyl)-3-fluorophenyl]-1-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]pentan-3-one;tert-butyl N-[2-[4-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]-2-fluorophenyl]ethylsulfonyl]carbamate;tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;4-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]-2-fluorobenzonitrile;2-[4-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]-2-fluorophenyl]ethanesulfonamide;2-(4-cyano-3-fluorophenyl)propanoic acid;3-(3-fluoro-4-iodophenyl)butan-2-one;3-(3-fluoro-4-nitrophenyl)butan-2-one;2-(3-fluoro-4-nitrophenyl)propanoic acid;2-fluoro-4-(3-oxobutan-2-yl)benzonitrile;methane;N-(oxomethylidene)sulfamoyl chloride.
What is the SMILES notation for 3-(4-amino-3-fluorophenyl)butan-2-one;4-[4-(aminomethyl)-3-fluorophenyl]-1-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]pentan-3-one;tert-butyl N-[2-[4-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]-2-fluorophenyl]ethylsulfonyl]carbamate;tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;4-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]-2-fluorobenzonitrile;2-[4-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]-2-fluorophenyl]ethanesulfonamide;2-(4-cyano-3-fluorophenyl)propanoic acid;3-(3-fluoro-4-iodophenyl)butan-2-one;3-(3-fluoro-4-nitrophenyl)butan-2-one;2-(3-fluoro-4-nitrophenyl)propanoic acid;2-fluoro-4-(3-oxobutan-2-yl)benzonitrile;methane;N-(oxomethylidene)sulfamoyl chloride?
The canonical SMILES for 3-(4-amino-3-fluorophenyl)butan-2-one;4-[4-(aminomethyl)-3-fluorophenyl]-1-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]pentan-3-one;tert-butyl N-[2-[4-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]-2-fluorophenyl]ethylsulfonyl]carbamate;tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;4-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]-2-fluorobenzonitrile;2-[4-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]-2-fluorophenyl]ethanesulfonamide;2-(4-cyano-3-fluorophenyl)propanoic acid;3-(3-fluoro-4-iodophenyl)butan-2-one;3-(3-fluoro-4-nitrophenyl)butan-2-one;2-(3-fluoro-4-nitrophenyl)propanoic acid;2-fluoro-4-(3-oxobutan-2-yl)benzonitrile;methane;N-(oxomethylidene)sulfamoyl chloride is C.C.CC(=O)C(C)c1ccc(C#N)c(F)c1.CC(=O)C(C)c1ccc(I)c(F)c1.CC(=O)C(C)c1ccc(N)c(F)c1.CC(=O)C(C)c1ccc([N+](=O)[O-])c(F)c1.CC(C(=O)O)c1ccc(C#N)c(F)c1.CC(C(=O)O)c1ccc([N+](=O)[O-])c(F)c1.CN(C)c1cc[n+](S(=O)(=O)NC(=O)OC(C)(C)C)cc1.Cc1cc(CCC(=O)C(C)c2ccc(C#N)c(F)c2)n(-c2cccc(Cl)c2)n1.Cc1cc(CCC(=O)C(C)c2ccc(CCS(=O)(=O)NC(=O)OC(C)(C)C)c(F)c2)n(-c2cccc(Cl)c2)n1.Cc1cc(CCC(=O)C(C)c2ccc(CCS(N)(=O)=O)c(F)c2)n(-c2cccc(Cl)c2)n1.Cc1cc(CCC(=O)C(C)c2ccc(CN)c(F)c2)n(-c2cccc(Cl)c2)n1.Cc1cc(CN)n(-c2cccc(Cl)c2)n1.O=C=NS(=O)(=O)Cl.
What is the InChIKey of 3-(4-amino-3-fluorophenyl)butan-2-one;4-[4-(aminomethyl)-3-fluorophenyl]-1-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]pentan-3-one;tert-butyl N-[2-[4-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]-2-fluorophenyl]ethylsulfonyl]carbamate;tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;4-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]-2-fluorobenzonitrile;2-[4-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]-2-fluorophenyl]ethanesulfonamide;2-(4-cyano-3-fluorophenyl)propanoic acid;3-(3-fluoro-4-iodophenyl)butan-2-one;3-(3-fluoro-4-nitrophenyl)butan-2-one;2-(3-fluoro-4-nitrophenyl)propanoic acid;2-fluoro-4-(3-oxobutan-2-yl)benzonitrile;methane;N-(oxomethylidene)sulfamoyl chloride?
The InChIKey is VAMLJYGEQAGUQK-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H33ClFN3O5S.C23H25ClFN3O3S.C22H23ClFN3O.C22H19ClFN3O.C12H19N3O4S.C11H12ClN3.C11H10FNO.C10H10FIO.C10H10FNO3.C10H8FNO2.C10H12FNO.C9H8FNO4.CClNO3S.2CH4/c1-18-15-24(33(31-18)23-8-6-7-22(29)17-23)11-12-26(34)19(2)21-10-9-20(25(30)16-21)13-14-39(36,37)32-27(35)38-28(3,4)5;1-15-12-21(28(27-15)20-5-3-4-19(24)14-20)8-9-23(29)16(2)18-7-6-17(22(25)13-18)10-11-32(26,30)31;2*1-14-10-20(27(26-14)19-5-3-4-18(23)12-19)8-9-22(28)15(2)16-6-7-17(13-25)21(24)11-16;1-12(2,3)19-11(16)13-20(17,18)15-8-6-10(7-9-15)14(4)5;1-8-5-11(7-13)15(14-8)10-4-2-3-9(12)6-10;1-7(8(2)14)9-3-4-10(6-13)11(12)5-9;1-6(7(2)13)8-3-4-10(12)9(11)5-8;1-6(7(2)13)8-3-4-10(12(14)15)9(11)5-8;1-6(10(13)14)7-2-3-8(5-12)9(11)4-7;1-6(7(2)13)8-3-4-10(12)9(11)5-8;1-5(9(12)13)6-2-3-8(11(14)15)7(10)4-6;2-7(5,6)3-1-4;;/h6-10,15-17,19H,11-14H2,1-5H3,(H,32,35);3-7,12-14,16H,8-11H2,1-2H3,(H2,26,30,31);3-7,10-12,15H,8-9,13,25H2,1-2H3;3-7,10-12,15H,8-9H2,1-2H3;6-9H,1-5H3;2-6H,7,13H2,1H3;3-5,7H,1-2H3;3-6H,1-2H3;3-6H,1-2H3;2-4,6H,1H3,(H,13,14);3-6H,12H2,1-2H3;2-5H,1H3,(H,12,13);;2*1H4/p+1.
What are the key properties of 3-(4-amino-3-fluorophenyl)butan-2-one;4-[4-(aminomethyl)-3-fluorophenyl]-1-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]pentan-3-one;tert-butyl N-[2-[4-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]-2-fluorophenyl]ethylsulfonyl]carbamate;tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;4-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]-2-fluorobenzonitrile;2-[4-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]-2-fluorophenyl]ethanesulfonamide;2-(4-cyano-3-fluorophenyl)propanoic acid;3-(3-fluoro-4-iodophenyl)butan-2-one;3-(3-fluoro-4-nitrophenyl)butan-2-one;2-(3-fluoro-4-nitrophenyl)propanoic acid;2-fluoro-4-(3-oxobutan-2-yl)benzonitrile;methane;N-(oxomethylidene)sulfamoyl chloride?
3-(4-amino-3-fluorophenyl)butan-2-one;4-[4-(aminomethyl)-3-fluorophenyl]-1-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]pentan-3-one;tert-butyl N-[2-[4-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]-2-fluorophenyl]ethylsulfonyl]carbamate;tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;4-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]-2-fluorobenzonitrile;2-[4-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]-2-fluorophenyl]ethanesulfonamide;2-(4-cyano-3-fluorophenyl)propanoic acid;3-(3-fluoro-4-iodophenyl)butan-2-one;3-(3-fluoro-4-nitrophenyl)butan-2-one;2-(3-fluoro-4-nitrophenyl)propanoic acid;2-fluoro-4-(3-oxobutan-2-yl)benzonitrile;methane;N-(oxomethylidene)sulfamoyl chloride has a molecular weight of 3831.58 g/mol, XLogP of 37.55, 52 rotatable bonds, 8 hydrogen bond donors, and 44 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-3-fluorophenyl)butan-2-one;4-[4-(aminomethyl)-3-fluorophenyl]-1-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]pentan-3-one;tert-butyl N-[2-[4-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]-2-fluorophenyl]ethylsulfonyl]carbamate;tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;4-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]-2-fluorobenzonitrile;2-[4-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]-2-fluorophenyl]ethanesulfonamide;2-(4-cyano-3-fluorophenyl)propanoic acid;3-(3-fluoro-4-iodophenyl)butan-2-one;3-(3-fluoro-4-nitrophenyl)butan-2-one;2-(3-fluoro-4-nitrophenyl)propanoic acid;2-fluoro-4-(3-oxobutan-2-yl)benzonitrile;methane;N-(oxomethylidene)sulfamoyl chloride is sourced from PubChem (CID 158783843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).