2-(benzenesulfonyl)-1-(2-propan-2-ylphenyl)ethanone;2-cyclopropylsulfonyl-1-(2-propan-2-ylphenyl)ethanone;1,1-dimethyl-3-(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)urea;3-methylbutanoic acid;4-methylpentanoic acid;2-methylpropanoic acid;N-methyl-1-(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methanamine;1-methyl-3-(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)urea;bis(2-(2-methylpropyl)benzoic acid);2-(2-methylpropyl)phenol;[2-(2-methylpropyl)phenyl] sulfamate;2-methylsulfonyl-1-(2-propan-2-ylphenyl)ethanone;4-propan-2-ylbenzoic acid;5-propan-2-yl-1H-imidazole;3-propan-2-ylpyrazine-2-carboxylic acid;5-propan-2-yl-1H-pyrazole;3-propan-2-ylpyridazine-4-carboxylic acid

C172H239N23O31S4 — CID 161215145

IUPAC2-(benzenesulfonyl)-1-(2-propan-2-ylphenyl)ethanone;2-cyclopropylsulfonyl-1-(2-propan-2-ylphenyl)ethanone;1,1-dimethyl-3-(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)urea;3-methylbutanoic acid;4-methylpentanoic acid;2-methylpropanoic acid;N-methyl-1-(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methanamine;1-methyl-3-(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)urea;bis(2-(2-methylpropyl)benzoic acid);2-(2-methylpropyl)phenol;[2-(2-methylpropyl)phenyl] sulfamate;2-methylsulfonyl-1-(2-propan-2-ylphenyl)ethanone;4-propan-2-ylbenzoic acid;5-propan-2-yl-1H-imidazole;3-propan-2-ylpyrazine-2-carboxylic acid;5-propan-2-yl-1H-pyrazole;3-propan-2-ylpyridazine-4-carboxylic acid
SMILESCC(C)C(=O)O.CC(C)CC(=O)O.CC(C)CCC(=O)O.CC(C)Cc1ccccc1C(=O)O.CC(C)Cc1ccccc1C(=O)O.CC(C)Cc1ccccc1O.CC(C)Cc1ccccc1OS(N)(=O)=O.CC(C)c1ccc(C(=O)O)cc1.CC(C)c1ccccc1C(=O)CS(=O)(=O)C1CC1.CC(C)c1ccccc1C(=O)CS(=O)(=O)c1ccccc1.CC(C)c1ccccc1C(=O)CS(C)(=O)=O.CC(C)c1ccn[nH]1.CC(C)c1cnc[nH]1.CC(C)c1nccnc1C(=O)O.CC(C)c1nnc2ccc(NC(=O)N(C)C)cn12.CC(C)c1nnccc1C(=O)O.CNC(=O)Nc1ccc2nnc(C(C)C)n2c1.CNCc1ccc2nnc(C(C)C)n2c1
InChIInChI=1S/C17H18O3S.C14H18O3S.C12H17N5O.C12H16O3S.C11H15N5O.C11H16N4.2C11H14O2.C10H15NO3S.C10H12O2.C10H14O.2C8H10N2O2.2C6H10N2.C6H12O2.C5H10O2.C4H8O2/c1-13(2)15-10-6-7-11-16(15)17(18)12-21(19,20)14-8-4-3-5-9-14;1-10(2)12-5-3-4-6-13(12)14(15)9-18(16,17)11-7-8-11;1-8(2)11-15-14-10-6-5-9(7-17(10)11)13-12(18)16(3)4;1-9(2)10-6-4-5-7-11(10)12(13)8-16(3,14)15;1-7(2)10-15-14-9-5-4-8(6-16(9)10)13-11(17)12-3;1-8(2)11-14-13-10-5-4-9(6-12-3)7-15(10)11;2*1-8(2)7-9-5-3-4-6-10(9)11(12)13;1-8(2)7-9-5-3-4-6-10(9)14-15(11,12)13;1-7(2)8-3-5-9(6-4-8)10(11)12;1-8(2)7-9-5-3-4-6-10(9)11;1-5(2)6-7(8(11)12)10-4-3-9-6;1-5(2)7-6(8(11)12)3-4-9-10-7;1-5(2)6-3-7-4-8-6;1-5(2)6-3-4-7-8-6;1-5(2)3-4-6(7)8;1-4(2)3-5(6)7;1-3(2)4(5)6/h3-11,13H,12H2,1-2H3;3-6,10-11H,7-9H2,1-2H3;5-8H,1-4H3,(H,13,18);4-7,9H,8H2,1-3H3;4-7H,1-3H3,(H2,12,13,17);4-5,7-8,12H,6H2,1-3H3;2*3-6,8H,7H2,1-2H3,(H,12,13);3-6,8H,7H2,1-2H3,(H2,11,12,13);3-7H,1-2H3,(H,11,12);3-6,8,11H,7H2,1-2H3;2*3-5H,1-2H3,(H,11,12);2*3-5H,1-2H3,(H,7,8);5H,3-4H2,1-2H3,(H,7,8);4H,3H2,1-2H3,(H,6,7);3H,1-2H3,(H,5,6)
InChIKeyUWTKGSQOMQAGQB-UHFFFAOYSA-N
MW3253.20 g/mol
LogP33.94
Rot. Bonds47

About 2-(benzenesulfonyl)-1-(2-propan-2-ylphenyl)ethanone;2-cyclopropylsulfonyl-1-(2-propan-2-ylphenyl)ethanone;1,1-dimethyl-3-(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)urea;3-methylbutanoic acid;4-methylpentanoic acid;2-methylpropanoic acid;N-methyl-1-(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methanamine;1-methyl-3-(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)urea;bis(2-(2-methylpropyl)benzoic acid);2-(2-methylpropyl)phenol;[2-(2-methylpropyl)phenyl] sulfamate;2-methylsulfonyl-1-(2-propan-2-ylphenyl)ethanone;4-propan-2-ylbenzoic acid;5-propan-2-yl-1H-imidazole;3-propan-2-ylpyrazine-2-carboxylic acid;5-propan-2-yl-1H-pyrazole;3-propan-2-ylpyridazine-4-carboxylic acid

2-(benzenesulfonyl)-1-(2-propan-2-ylphenyl)ethanone;2-cyclopropylsulfonyl-1-(2-propan-2-ylphenyl)ethanone;1,1-dimethyl-3-(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)urea;3-methylbutanoic acid;4-methylpentanoic acid;2-methylpropanoic acid;N-methyl-1-(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methanamine;1-methyl-3-(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)urea;bis(2-(2-methylpropyl)benzoic acid);2-(2-methylpropyl)phenol;[2-(2-methylpropyl)phenyl] sulfamate;2-methylsulfonyl-1-(2-propan-2-ylphenyl)ethanone;4-propan-2-ylbenzoic acid;5-propan-2-yl-1H-imidazole;3-propan-2-ylpyrazine-2-carboxylic acid;5-propan-2-yl-1H-pyrazole;3-propan-2-ylpyridazine-4-carboxylic acid (PubChem CID 161215145) has the molecular formula C172H239N23O31S4 and a molecular weight of 3253.20 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-1-(2-propan-2-ylphenyl)ethanone;2-cyclopropylsulfonyl-1-(2-propan-2-ylphenyl)ethanone;1,1-dimethyl-3-(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)urea;3-methylbutanoic acid;4-methylpentanoic acid;2-methylpropanoic acid;N-methyl-1-(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methanamine;1-methyl-3-(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)urea;bis(2-(2-methylpropyl)benzoic acid);2-(2-methylpropyl)phenol;[2-(2-methylpropyl)phenyl] sulfamate;2-methylsulfonyl-1-(2-propan-2-ylphenyl)ethanone;4-propan-2-ylbenzoic acid;5-propan-2-yl-1H-imidazole;3-propan-2-ylpyrazine-2-carboxylic acid;5-propan-2-yl-1H-pyrazole;3-propan-2-ylpyridazine-4-carboxylic acid.

Molecular Properties

Compound Name2-(benzenesulfonyl)-1-(2-propan-2-ylphenyl)ethanone;2-cyclopropylsulfonyl-1-(2-propan-2-ylphenyl)ethanone;1,1-dimethyl-3-(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)urea;3-methylbutanoic acid;4-methylpentanoic acid;2-methylpropanoic acid;N-methyl-1-(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methanamine;1-methyl-3-(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)urea;bis(2-(2-methylpropyl)benzoic acid);2-(2-methylpropyl)phenol;[2-(2-methylpropyl)phenyl] sulfamate;2-methylsulfonyl-1-(2-propan-2-ylphenyl)ethanone;4-propan-2-ylbenzoic acid;5-propan-2-yl-1H-imidazole;3-propan-2-ylpyrazine-2-carboxylic acid;5-propan-2-yl-1H-pyrazole;3-propan-2-ylpyridazine-4-carboxylic acid
PubChem CID161215145
Molecular FormulaC172H239N23O31S4
Molecular Weight3253.20 g/mol
Exact Mass3250.67
IUPAC Name2-(benzenesulfonyl)-1-(2-propan-2-ylphenyl)ethanone;2-cyclopropylsulfonyl-1-(2-propan-2-ylphenyl)ethanone;1,1-dimethyl-3-(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)urea;3-methylbutanoic acid;4-methylpentanoic acid;2-methylpropanoic acid;N-methyl-1-(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methanamine;1-methyl-3-(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)urea;bis(2-(2-methylpropyl)benzoic acid);2-(2-methylpropyl)phenol;[2-(2-methylpropyl)phenyl] sulfamate;2-methylsulfonyl-1-(2-propan-2-ylphenyl)ethanone;4-propan-2-ylbenzoic acid;5-propan-2-yl-1H-imidazole;3-propan-2-ylpyrazine-2-carboxylic acid;5-propan-2-yl-1H-pyrazole;3-propan-2-ylpyridazine-4-carboxylic acid
SMILESCC(C)C(=O)O.CC(C)CC(=O)O.CC(C)CCC(=O)O.CC(C)Cc1ccccc1C(=O)O.CC(C)Cc1ccccc1C(=O)O.CC(C)Cc1ccccc1O.CC(C)Cc1ccccc1OS(N)(=O)=O.CC(C)c1ccc(C(=O)O)cc1.CC(C)c1ccccc1C(=O)CS(=O)(=O)C1CC1.CC(C)c1ccccc1C(=O)CS(=O)(=O)c1ccccc1.CC(C)c1ccccc1C(=O)CS(C)(=O)=O.CC(C)c1ccn[nH]1.CC(C)c1cnc[nH]1.CC(C)c1nccnc1C(=O)O.CC(C)c1nnc2ccc(NC(=O)N(C)C)cn12.CC(C)c1nnccc1C(=O)O.CNC(=O)Nc1ccc2nnc(C(C)C)n2c1.CNCc1ccc2nnc(C(C)C)n2c1
InChIInChI=1S/C17H18O3S.C14H18O3S.C12H17N5O.C12H16O3S.C11H15N5O.C11H16N4.2C11H14O2.C10H15NO3S.C10H12O2.C10H14O.2C8H10N2O2.2C6H10N2.C6H12O2.C5H10O2.C4H8O2/c1-13(2)15-10-6-7-11-16(15)17(18)12-21(19,20)14-8-4-3-5-9-14;1-10(2)12-5-3-4-6-13(12)14(15)9-18(16,17)11-7-8-11;1-8(2)11-15-14-10-6-5-9(7-17(10)11)13-12(18)16(3)4;1-9(2)10-6-4-5-7-11(10)12(13)8-16(3,14)15;1-7(2)10-15-14-9-5-4-8(6-16(9)10)13-11(17)12-3;1-8(2)11-14-13-10-5-4-9(6-12-3)7-15(10)11;2*1-8(2)7-9-5-3-4-6-10(9)11(12)13;1-8(2)7-9-5-3-4-6-10(9)14-15(11,12)13;1-7(2)8-3-5-9(6-4-8)10(11)12;1-8(2)7-9-5-3-4-6-10(9)11;1-5(2)6-7(8(11)12)10-4-3-9-6;1-5(2)7-6(8(11)12)3-4-9-10-7;1-5(2)6-3-7-4-8-6;1-5(2)6-3-4-7-8-6;1-5(2)3-4-6(7)8;1-4(2)3-5(6)7;1-3(2)4(5)6/h3-11,13H,12H2,1-2H3;3-6,10-11H,7-9H2,1-2H3;5-8H,1-4H3,(H,13,18);4-7,9H,8H2,1-3H3;4-7H,1-3H3,(H2,12,13,17);4-5,7-8,12H,6H2,1-3H3;2*3-6,8H,7H2,1-2H3,(H,12,13);3-6,8H,7H2,1-2H3,(H2,11,12,13);3-7H,1-2H3,(H,11,12);3-6,8,11H,7H2,1-2H3;2*3-5H,1-2H3,(H,11,12);2*3-5H,1-2H3,(H,7,8);5H,3-4H2,1-2H3,(H,7,8);4H,3H2,1-2H3,(H,6,7);3H,1-2H3,(H,5,6)
InChIKeyUWTKGSQOMQAGQB-UHFFFAOYSA-N
XLogP33.94
TPSA826.64 Ų
H-Bond Donors16
H-Bond Acceptors39
Rotatable Bonds47
Heavy Atoms230
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003253.20
LogP ≤ 533.94
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1039

Analyze 2-(benzenesulfonyl)-1-(2-propan-2-ylphenyl)ethanone;2-cyclopropylsulfonyl-1-(2-propan-2-ylphenyl)ethanone;1,1-dimethyl-3-(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)urea;3-methylbutanoic acid;4-methylpentanoic acid;2-methylpropanoic acid;N-methyl-1-(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methanamine;1-methyl-3-(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)urea;bis(2-(2-methylpropyl)benzoic acid);2-(2-methylpropyl)phenol;[2-(2-methylpropyl)phenyl] sulfamate;2-methylsulfonyl-1-(2-propan-2-ylphenyl)ethanone;4-propan-2-ylbenzoic acid;5-propan-2-yl-1H-imidazole;3-propan-2-ylpyrazine-2-carboxylic acid;5-propan-2-yl-1H-pyrazole;3-propan-2-ylpyridazine-4-carboxylic acid with MolForge

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Related Compounds

2-(benzenesulfonyl)-1-(2-propan-2-ylphenyl)ethanone;2-cyclopropylsulfonyl-1-(2-propan-2-ylphenyl)ethanone;1,1-dimethyl-3-(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)urea;3-methylbutanoic acid;4-methylpentanoic acid;2-methylpropanoic acid;N-methyl-1-(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methanamine;1-methyl-3-(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)urea;2-(2-methylpropyl)benzoic acid;2-(2-methylpropyl)phenol;2-methylsulfonyl-1-(2-propan-2-ylphenyl)ethanone;3-propan-2-ylbenzoic acid;4-propan-2-ylbenzoic acid;5-propan-2-yl-1H-imidazole;3-propan-2-ylpyrazine-2-carboxylic acid;5-propan-2-yl-1H-pyrazole;3-propan-2-ylpyridazine-4-carboxylic acid
CID 157334559
1,1-dimethyl-3-(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)urea;3-methylbutanoic acid;4-methylpentanoic acid;2-methylpropanoic acid;N-methyl-1-(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methanamine;1-methyl-3-(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)urea;bis(2-(2-methylpropyl)benzoic acid);2-(2-methylpropyl)phenol;[2-(2-methylpropyl)phenyl] sulfamate;5-propan-2-yl-1H-imidazole;5-propan-2-yl-1H-pyrazole
CID 157570287
2-(benzenesulfonyl)-1-(2-propan-2-ylphenyl)ethanone;2-cyclopropylsulfonyl-1-(2-propan-2-ylphenyl)ethanone;1,1-dimethyl-3-(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)urea;N-methyl-1-(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methanamine;1-methyl-3-(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)urea;2-methylsulfonyl-1-(2-propan-2-ylphenyl)ethanone;2-propan-2-ylbenzamide;3-propan-2-ylbenzamide;3-propan-2-ylbenzoic acid;4-propan-2-ylbenzoic acid;5-propan-2-yl-1H-imidazole;3-propan-2-ylpyrazine-2-carboxylic acid;3-propan-2-yl-2H-pyrazolo[3,4-b]pyridine;3-propan-2-yl-2H-pyrazolo[3,4-c]pyridine;3-propan-2-ylpyridazine-4-carboxylic acid
CID 157715606
2-(benzenesulfonyl)-1-(2-propan-2-ylphenyl)ethanone;2-cyclopropylsulfonyl-1-(2-propan-2-ylphenyl)ethanone;1,1-dimethyl-3-(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)urea;3-methylbutanoic acid;4-methylpentanoic acid;2-methylpropanoic acid;N-methyl-1-(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methanamine;1-methyl-3-(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)urea;bis(2-(2-methylpropyl)benzoic acid);2-(2-methylpropyl)phenol;[2-(2-methylpropyl)phenyl] sulfamate;5-propan-2-yl-1H-imidazole;3-propan-2-ylpyrazine-2-carboxylic acid;5-propan-2-yl-1H-pyrazole;3-propan-2-ylpyridazine-4-carboxylic acid
CID 158930435
2-(benzenesulfonyl)-1-(2-propan-2-ylphenyl)ethanone;2-cyclopropylsulfonyl-1-(2-propan-2-ylphenyl)ethanone;1,1-dimethyl-3-(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)urea;3-methylbutanoic acid;4-methylpentanoic acid;2-methylpropanoic acid;N-methyl-1-(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methanamine;1-methyl-3-(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)urea;2-(2-methylpropyl)benzoic acid;2-(2-methylpropyl)phenol;[2-(2-methylpropyl)phenyl] sulfamate;2-methylsulfonyl-1-(2-propan-2-ylphenyl)ethanone;4-propan-2-ylbenzoic acid;3-propan-2-yl-1H-indole;3-propan-2-ylpyrazine-2-carboxylic acid;3-propan-2-yl-2H-pyrazolo[3,4-b]pyridine;3-propan-2-ylpyridazine-4-carboxylic acid
CID 159046995
3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-[1-(4-methylphenyl)sulfonylpyrazol-3-yl]pyrrolo[2,3-b]pyridine;3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(1H-pyrazol-5-yl)pyrrolo[2,3-b]pyridine;3-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-1-(4-methylphenyl)sulfonylpyrazole-5-carboxamide;3-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-1-(4-methylphenyl)sulfonylpyrazole-5-carboxylic acid;3-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-1H-pyrazole-5-carboxamide
CID 159058323
2-(benzenesulfonyl)-1-(2-propan-2-ylphenyl)ethanone;2-cyclopropylsulfonyl-1-(2-propan-2-ylphenyl)ethanone;1,1-dimethyl-3-(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)urea;N-methyl-1-(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methanamine;1-methyl-3-(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)urea;2-methylsulfonyl-1-(2-propan-2-ylphenyl)ethanone;4-propan-2-ylbenzoic acid;5-propan-2-yl-1H-imidazole;3-propan-2-ylpyrazine-2-carboxylic acid;3-propan-2-yl-2H-pyrazolo[3,4-b]pyridine;3-propan-2-yl-2H-pyrazolo[3,4-c]pyridine;3-propan-2-ylpyridazine-4-carboxylic acid
CID 159964654

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-1-(2-propan-2-ylphenyl)ethanone;2-cyclopropylsulfonyl-1-(2-propan-2-ylphenyl)ethanone;1,1-dimethyl-3-(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)urea;3-methylbutanoic acid;4-methylpentanoic acid;2-methylpropanoic acid;N-methyl-1-(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methanamine;1-methyl-3-(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)urea;bis(2-(2-methylpropyl)benzoic acid);2-(2-methylpropyl)phenol;[2-(2-methylpropyl)phenyl] sulfamate;2-methylsulfonyl-1-(2-propan-2-ylphenyl)ethanone;4-propan-2-ylbenzoic acid;5-propan-2-yl-1H-imidazole;3-propan-2-ylpyrazine-2-carboxylic acid;5-propan-2-yl-1H-pyrazole;3-propan-2-ylpyridazine-4-carboxylic acid?
The IUPAC name of 2-(benzenesulfonyl)-1-(2-propan-2-ylphenyl)ethanone;2-cyclopropylsulfonyl-1-(2-propan-2-ylphenyl)ethanone;1,1-dimethyl-3-(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)urea;3-methylbutanoic acid;4-methylpentanoic acid;2-methylpropanoic acid;N-methyl-1-(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methanamine;1-methyl-3-(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)urea;bis(2-(2-methylpropyl)benzoic acid);2-(2-methylpropyl)phenol;[2-(2-methylpropyl)phenyl] sulfamate;2-methylsulfonyl-1-(2-propan-2-ylphenyl)ethanone;4-propan-2-ylbenzoic acid;5-propan-2-yl-1H-imidazole;3-propan-2-ylpyrazine-2-carboxylic acid;5-propan-2-yl-1H-pyrazole;3-propan-2-ylpyridazine-4-carboxylic acid (CID 161215145) is 2-(benzenesulfonyl)-1-(2-propan-2-ylphenyl)ethanone;2-cyclopropylsulfonyl-1-(2-propan-2-ylphenyl)ethanone;1,1-dimethyl-3-(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)urea;3-methylbutanoic acid;4-methylpentanoic acid;2-methylpropanoic acid;N-methyl-1-(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methanamine;1-methyl-3-(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)urea;bis(2-(2-methylpropyl)benzoic acid);2-(2-methylpropyl)phenol;[2-(2-methylpropyl)phenyl] sulfamate;2-methylsulfonyl-1-(2-propan-2-ylphenyl)ethanone;4-propan-2-ylbenzoic acid;5-propan-2-yl-1H-imidazole;3-propan-2-ylpyrazine-2-carboxylic acid;5-propan-2-yl-1H-pyrazole;3-propan-2-ylpyridazine-4-carboxylic acid.
What is the SMILES notation for 2-(benzenesulfonyl)-1-(2-propan-2-ylphenyl)ethanone;2-cyclopropylsulfonyl-1-(2-propan-2-ylphenyl)ethanone;1,1-dimethyl-3-(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)urea;3-methylbutanoic acid;4-methylpentanoic acid;2-methylpropanoic acid;N-methyl-1-(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methanamine;1-methyl-3-(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)urea;bis(2-(2-methylpropyl)benzoic acid);2-(2-methylpropyl)phenol;[2-(2-methylpropyl)phenyl] sulfamate;2-methylsulfonyl-1-(2-propan-2-ylphenyl)ethanone;4-propan-2-ylbenzoic acid;5-propan-2-yl-1H-imidazole;3-propan-2-ylpyrazine-2-carboxylic acid;5-propan-2-yl-1H-pyrazole;3-propan-2-ylpyridazine-4-carboxylic acid?
The canonical SMILES for 2-(benzenesulfonyl)-1-(2-propan-2-ylphenyl)ethanone;2-cyclopropylsulfonyl-1-(2-propan-2-ylphenyl)ethanone;1,1-dimethyl-3-(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)urea;3-methylbutanoic acid;4-methylpentanoic acid;2-methylpropanoic acid;N-methyl-1-(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methanamine;1-methyl-3-(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)urea;bis(2-(2-methylpropyl)benzoic acid);2-(2-methylpropyl)phenol;[2-(2-methylpropyl)phenyl] sulfamate;2-methylsulfonyl-1-(2-propan-2-ylphenyl)ethanone;4-propan-2-ylbenzoic acid;5-propan-2-yl-1H-imidazole;3-propan-2-ylpyrazine-2-carboxylic acid;5-propan-2-yl-1H-pyrazole;3-propan-2-ylpyridazine-4-carboxylic acid is CC(C)C(=O)O.CC(C)CC(=O)O.CC(C)CCC(=O)O.CC(C)Cc1ccccc1C(=O)O.CC(C)Cc1ccccc1C(=O)O.CC(C)Cc1ccccc1O.CC(C)Cc1ccccc1OS(N)(=O)=O.CC(C)c1ccc(C(=O)O)cc1.CC(C)c1ccccc1C(=O)CS(=O)(=O)C1CC1.CC(C)c1ccccc1C(=O)CS(=O)(=O)c1ccccc1.CC(C)c1ccccc1C(=O)CS(C)(=O)=O.CC(C)c1ccn[nH]1.CC(C)c1cnc[nH]1.CC(C)c1nccnc1C(=O)O.CC(C)c1nnc2ccc(NC(=O)N(C)C)cn12.CC(C)c1nnccc1C(=O)O.CNC(=O)Nc1ccc2nnc(C(C)C)n2c1.CNCc1ccc2nnc(C(C)C)n2c1.
What is the InChIKey of 2-(benzenesulfonyl)-1-(2-propan-2-ylphenyl)ethanone;2-cyclopropylsulfonyl-1-(2-propan-2-ylphenyl)ethanone;1,1-dimethyl-3-(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)urea;3-methylbutanoic acid;4-methylpentanoic acid;2-methylpropanoic acid;N-methyl-1-(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methanamine;1-methyl-3-(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)urea;bis(2-(2-methylpropyl)benzoic acid);2-(2-methylpropyl)phenol;[2-(2-methylpropyl)phenyl] sulfamate;2-methylsulfonyl-1-(2-propan-2-ylphenyl)ethanone;4-propan-2-ylbenzoic acid;5-propan-2-yl-1H-imidazole;3-propan-2-ylpyrazine-2-carboxylic acid;5-propan-2-yl-1H-pyrazole;3-propan-2-ylpyridazine-4-carboxylic acid?
The InChIKey is UWTKGSQOMQAGQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O3S.C14H18O3S.C12H17N5O.C12H16O3S.C11H15N5O.C11H16N4.2C11H14O2.C10H15NO3S.C10H12O2.C10H14O.2C8H10N2O2.2C6H10N2.C6H12O2.C5H10O2.C4H8O2/c1-13(2)15-10-6-7-11-16(15)17(18)12-21(19,20)14-8-4-3-5-9-14;1-10(2)12-5-3-4-6-13(12)14(15)9-18(16,17)11-7-8-11;1-8(2)11-15-14-10-6-5-9(7-17(10)11)13-12(18)16(3)4;1-9(2)10-6-4-5-7-11(10)12(13)8-16(3,14)15;1-7(2)10-15-14-9-5-4-8(6-16(9)10)13-11(17)12-3;1-8(2)11-14-13-10-5-4-9(6-12-3)7-15(10)11;2*1-8(2)7-9-5-3-4-6-10(9)11(12)13;1-8(2)7-9-5-3-4-6-10(9)14-15(11,12)13;1-7(2)8-3-5-9(6-4-8)10(11)12;1-8(2)7-9-5-3-4-6-10(9)11;1-5(2)6-7(8(11)12)10-4-3-9-6;1-5(2)7-6(8(11)12)3-4-9-10-7;1-5(2)6-3-7-4-8-6;1-5(2)6-3-4-7-8-6;1-5(2)3-4-6(7)8;1-4(2)3-5(6)7;1-3(2)4(5)6/h3-11,13H,12H2,1-2H3;3-6,10-11H,7-9H2,1-2H3;5-8H,1-4H3,(H,13,18);4-7,9H,8H2,1-3H3;4-7H,1-3H3,(H2,12,13,17);4-5,7-8,12H,6H2,1-3H3;2*3-6,8H,7H2,1-2H3,(H,12,13);3-6,8H,7H2,1-2H3,(H2,11,12,13);3-7H,1-2H3,(H,11,12);3-6,8,11H,7H2,1-2H3;2*3-5H,1-2H3,(H,11,12);2*3-5H,1-2H3,(H,7,8);5H,3-4H2,1-2H3,(H,7,8);4H,3H2,1-2H3,(H,6,7);3H,1-2H3,(H,5,6).
What are the key properties of 2-(benzenesulfonyl)-1-(2-propan-2-ylphenyl)ethanone;2-cyclopropylsulfonyl-1-(2-propan-2-ylphenyl)ethanone;1,1-dimethyl-3-(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)urea;3-methylbutanoic acid;4-methylpentanoic acid;2-methylpropanoic acid;N-methyl-1-(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methanamine;1-methyl-3-(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)urea;bis(2-(2-methylpropyl)benzoic acid);2-(2-methylpropyl)phenol;[2-(2-methylpropyl)phenyl] sulfamate;2-methylsulfonyl-1-(2-propan-2-ylphenyl)ethanone;4-propan-2-ylbenzoic acid;5-propan-2-yl-1H-imidazole;3-propan-2-ylpyrazine-2-carboxylic acid;5-propan-2-yl-1H-pyrazole;3-propan-2-ylpyridazine-4-carboxylic acid?
2-(benzenesulfonyl)-1-(2-propan-2-ylphenyl)ethanone;2-cyclopropylsulfonyl-1-(2-propan-2-ylphenyl)ethanone;1,1-dimethyl-3-(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)urea;3-methylbutanoic acid;4-methylpentanoic acid;2-methylpropanoic acid;N-methyl-1-(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methanamine;1-methyl-3-(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)urea;bis(2-(2-methylpropyl)benzoic acid);2-(2-methylpropyl)phenol;[2-(2-methylpropyl)phenyl] sulfamate;2-methylsulfonyl-1-(2-propan-2-ylphenyl)ethanone;4-propan-2-ylbenzoic acid;5-propan-2-yl-1H-imidazole;3-propan-2-ylpyrazine-2-carboxylic acid;5-propan-2-yl-1H-pyrazole;3-propan-2-ylpyridazine-4-carboxylic acid has a molecular weight of 3253.20 g/mol, XLogP of 33.94, 47 rotatable bonds, 16 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-1-(2-propan-2-ylphenyl)ethanone;2-cyclopropylsulfonyl-1-(2-propan-2-ylphenyl)ethanone;1,1-dimethyl-3-(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)urea;3-methylbutanoic acid;4-methylpentanoic acid;2-methylpropanoic acid;N-methyl-1-(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methanamine;1-methyl-3-(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)urea;bis(2-(2-methylpropyl)benzoic acid);2-(2-methylpropyl)phenol;[2-(2-methylpropyl)phenyl] sulfamate;2-methylsulfonyl-1-(2-propan-2-ylphenyl)ethanone;4-propan-2-ylbenzoic acid;5-propan-2-yl-1H-imidazole;3-propan-2-ylpyrazine-2-carboxylic acid;5-propan-2-yl-1H-pyrazole;3-propan-2-ylpyridazine-4-carboxylic acid is sourced from PubChem (CID 161215145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).