N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-N-(3-chlorophenyl)methanesulfonamide;N-[2-[4-[(3-chloro-N-methylsulfonylanilino)methyl]-3-fluorophenyl]-2-oxoethyl]-2,2,2-trifluoroacetamide

C34H31Cl2F5N4O7S2 — CID 158855035

IUPACN-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-N-(3-chlorophenyl)methanesulfonamide;N-[2-[4-[(3-chloro-N-methylsulfonylanilino)methyl]-3-fluorophenyl]-2-oxoethyl]-2,2,2-trifluoroacetamide
SMILESCS(=O)(=O)N(Cc1ccc(C(=O)CN)cc1F)c1cccc(Cl)c1.CS(=O)(=O)N(Cc1ccc(C(=O)CNC(=O)C(F)(F)F)cc1F)c1cccc(Cl)c1
InChIInChI=1S/C18H15ClF4N2O4S.C16H16ClFN2O3S/c1-30(28,29)25(14-4-2-3-13(19)8-14)10-12-6-5-11(7-15(12)20)16(26)9-24-17(27)18(21,22)23;1-24(22,23)20(14-4-2-3-13(17)8-14)10-12-6-5-11(7-15(12)18)16(21)9-19/h2-8H,9-10H2,1H3,(H,24,27);2-8H,9-10,19H2,1H3
InChIKeyIZYBWJAEHLLLQN-UHFFFAOYSA-N
MW837.67 g/mol
LogP5.89
Rot. Bonds13

About N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-N-(3-chlorophenyl)methanesulfonamide;N-[2-[4-[(3-chloro-N-methylsulfonylanilino)methyl]-3-fluorophenyl]-2-oxoethyl]-2,2,2-trifluoroacetamide

N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-N-(3-chlorophenyl)methanesulfonamide;N-[2-[4-[(3-chloro-N-methylsulfonylanilino)methyl]-3-fluorophenyl]-2-oxoethyl]-2,2,2-trifluoroacetamide (PubChem CID 158855035) has the molecular formula C34H31Cl2F5N4O7S2 and a molecular weight of 837.67 g/mol. Its IUPAC name is N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-N-(3-chlorophenyl)methanesulfonamide;N-[2-[4-[(3-chloro-N-methylsulfonylanilino)methyl]-3-fluorophenyl]-2-oxoethyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-N-(3-chlorophenyl)methanesulfonamide;N-[2-[4-[(3-chloro-N-methylsulfonylanilino)methyl]-3-fluorophenyl]-2-oxoethyl]-2,2,2-trifluoroacetamide
PubChem CID158855035
Molecular FormulaC34H31Cl2F5N4O7S2
Molecular Weight837.67 g/mol
Exact Mass836.09
IUPAC NameN-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-N-(3-chlorophenyl)methanesulfonamide;N-[2-[4-[(3-chloro-N-methylsulfonylanilino)methyl]-3-fluorophenyl]-2-oxoethyl]-2,2,2-trifluoroacetamide
SMILESCS(=O)(=O)N(Cc1ccc(C(=O)CN)cc1F)c1cccc(Cl)c1.CS(=O)(=O)N(Cc1ccc(C(=O)CNC(=O)C(F)(F)F)cc1F)c1cccc(Cl)c1
InChIInChI=1S/C18H15ClF4N2O4S.C16H16ClFN2O3S/c1-30(28,29)25(14-4-2-3-13(19)8-14)10-12-6-5-11(7-15(12)20)16(26)9-24-17(27)18(21,22)23;1-24(22,23)20(14-4-2-3-13(17)8-14)10-12-6-5-11(7-15(12)18)16(21)9-19/h2-8H,9-10H2,1H3,(H,24,27);2-8H,9-10,19H2,1H3
InChIKeyIZYBWJAEHLLLQN-UHFFFAOYSA-N
XLogP5.89
TPSA164.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500837.67
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-(3-chloro-4-fluorophenyl)-4-[2-(methanesulfonamido)ethyl]benzamide
CID 41519655
N-(3-acetylphenyl)-N~2~-(3-chloro-4-fluorophenyl)-N~2~-(methylsulfonyl)glycinamide
CID 1249597
N-(3-chloro-4-fluorophenyl)-4-[(4-methylbenzyl)(methylsulfonyl)amino]benzamide
CID 1320355
4-{[(3-Chlorophenyl)(methanesulfonyl)amino]methyl}-N-[3-(trifluoromethyl)phenyl]benzamide
CID 1351237
N-(3-chloro-4-fluorophenyl)-4-{[(methylsulfonyl)(phenyl)amino]methyl}benzamide
CID 2262339
N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(methanesulfonamido)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-4-(trifluoromethyl)benzamide
CID 10304327
N-[3-(4-chlorophenyl)-1-[4-[2-(methanesulfonamido)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-4-(trifluoromethyl)benzamide
CID 21935138
1-N-[(1R)-1-(3-chlorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]-3-N-[(2S)-1-[[(2S)-1-[[(2S)-3-methyl-1-oxo-1-[[4-(trifluoromethyl)phenyl]methylamino]butan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]benzene-1,3-dicarboxamide
CID 59297710
2-(3-chloro-N-methylsulfonylanilino)-N-[(2S,3R)-1-phenyl-3-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide
CID 69610560
2-[[4-[3-[3-chloro-4-[2-chloro-4-(trifluoromethyl)phenyl]anilino]-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid
CID 88866863
2-[[4-[3-[3-[3,5-bis(trifluoromethyl)phenyl]-5-chloroanilino]-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid
CID 88866900
2-[[4-[3-[3-chloro-5-(4-fluorophenyl)anilino]-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid
CID 88866901

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-N-(3-chlorophenyl)methanesulfonamide;N-[2-[4-[(3-chloro-N-methylsulfonylanilino)methyl]-3-fluorophenyl]-2-oxoethyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-N-(3-chlorophenyl)methanesulfonamide;N-[2-[4-[(3-chloro-N-methylsulfonylanilino)methyl]-3-fluorophenyl]-2-oxoethyl]-2,2,2-trifluoroacetamide (CID 158855035) is N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-N-(3-chlorophenyl)methanesulfonamide;N-[2-[4-[(3-chloro-N-methylsulfonylanilino)methyl]-3-fluorophenyl]-2-oxoethyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-N-(3-chlorophenyl)methanesulfonamide;N-[2-[4-[(3-chloro-N-methylsulfonylanilino)methyl]-3-fluorophenyl]-2-oxoethyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-N-(3-chlorophenyl)methanesulfonamide;N-[2-[4-[(3-chloro-N-methylsulfonylanilino)methyl]-3-fluorophenyl]-2-oxoethyl]-2,2,2-trifluoroacetamide is CS(=O)(=O)N(Cc1ccc(C(=O)CN)cc1F)c1cccc(Cl)c1.CS(=O)(=O)N(Cc1ccc(C(=O)CNC(=O)C(F)(F)F)cc1F)c1cccc(Cl)c1.
What is the InChIKey of N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-N-(3-chlorophenyl)methanesulfonamide;N-[2-[4-[(3-chloro-N-methylsulfonylanilino)methyl]-3-fluorophenyl]-2-oxoethyl]-2,2,2-trifluoroacetamide?
The InChIKey is IZYBWJAEHLLLQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClF4N2O4S.C16H16ClFN2O3S/c1-30(28,29)25(14-4-2-3-13(19)8-14)10-12-6-5-11(7-15(12)20)16(26)9-24-17(27)18(21,22)23;1-24(22,23)20(14-4-2-3-13(17)8-14)10-12-6-5-11(7-15(12)18)16(21)9-19/h2-8H,9-10H2,1H3,(H,24,27);2-8H,9-10,19H2,1H3.
What are the key properties of N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-N-(3-chlorophenyl)methanesulfonamide;N-[2-[4-[(3-chloro-N-methylsulfonylanilino)methyl]-3-fluorophenyl]-2-oxoethyl]-2,2,2-trifluoroacetamide?
N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-N-(3-chlorophenyl)methanesulfonamide;N-[2-[4-[(3-chloro-N-methylsulfonylanilino)methyl]-3-fluorophenyl]-2-oxoethyl]-2,2,2-trifluoroacetamide has a molecular weight of 837.67 g/mol, XLogP of 5.89, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-N-(3-chlorophenyl)methanesulfonamide;N-[2-[4-[(3-chloro-N-methylsulfonylanilino)methyl]-3-fluorophenyl]-2-oxoethyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 158855035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).