3-[3-[2-(benzylsulfonylamino)phenyl]propyl]benzoic acid;3-[3-[2-[(2,5-dimethoxyphenyl)sulfonylamino]phenyl]propyl]benzoic acid;3-[3-[2-[(2,4-dimethylphenyl)sulfonylamino]phenyl]propyl]benzoic acid

C71H73N3O14S3 — CID 159074823

IUPAC3-[3-[2-(benzylsulfonylamino)phenyl]propyl]benzoic acid;3-[3-[2-[(2,5-dimethoxyphenyl)sulfonylamino]phenyl]propyl]benzoic acid;3-[3-[2-[(2,4-dimethylphenyl)sulfonylamino]phenyl]propyl]benzoic acid
SMILESCOc1ccc(OC)c(S(=O)(=O)Nc2ccccc2CCCc2cccc(C(=O)O)c2)c1.Cc1ccc(S(=O)(=O)Nc2ccccc2CCCc2cccc(C(=O)O)c2)c(C)c1.O=C(O)c1cccc(CCCc2ccccc2NS(=O)(=O)Cc2ccccc2)c1
InChIInChI=1S/C24H25NO6S.C24H25NO4S.C23H23NO4S/c1-30-20-13-14-22(31-2)23(16-20)32(28,29)25-21-12-4-3-9-18(21)10-5-7-17-8-6-11-19(15-17)24(26)27;1-17-13-14-23(18(2)15-17)30(28,29)25-22-12-4-3-9-20(22)10-5-7-19-8-6-11-21(16-19)24(26)27;25-23(26)21-14-7-11-18(16-21)10-6-13-20-12-4-5-15-22(20)24-29(27,28)17-19-8-2-1-3-9-19/h3-4,6,8-9,11-16,25H,5,7,10H2,1-2H3,(H,26,27);3-4,6,8-9,11-16,25H,5,7,10H2,1-2H3,(H,26,27);1-5,7-9,11-12,14-16,24H,6,10,13,17H2,(H,25,26)
InChIKeyKACQEMQAEHCRSB-UHFFFAOYSA-N
MW1288.57 g/mol
LogP13.86
Rot. Bonds27

About 3-[3-[2-(benzylsulfonylamino)phenyl]propyl]benzoic acid;3-[3-[2-[(2,5-dimethoxyphenyl)sulfonylamino]phenyl]propyl]benzoic acid;3-[3-[2-[(2,4-dimethylphenyl)sulfonylamino]phenyl]propyl]benzoic acid

3-[3-[2-(benzylsulfonylamino)phenyl]propyl]benzoic acid;3-[3-[2-[(2,5-dimethoxyphenyl)sulfonylamino]phenyl]propyl]benzoic acid;3-[3-[2-[(2,4-dimethylphenyl)sulfonylamino]phenyl]propyl]benzoic acid (PubChem CID 159074823) has the molecular formula C71H73N3O14S3 and a molecular weight of 1288.57 g/mol. Its IUPAC name is 3-[3-[2-(benzylsulfonylamino)phenyl]propyl]benzoic acid;3-[3-[2-[(2,5-dimethoxyphenyl)sulfonylamino]phenyl]propyl]benzoic acid;3-[3-[2-[(2,4-dimethylphenyl)sulfonylamino]phenyl]propyl]benzoic acid.

Molecular Properties

Compound Name3-[3-[2-(benzylsulfonylamino)phenyl]propyl]benzoic acid;3-[3-[2-[(2,5-dimethoxyphenyl)sulfonylamino]phenyl]propyl]benzoic acid;3-[3-[2-[(2,4-dimethylphenyl)sulfonylamino]phenyl]propyl]benzoic acid
PubChem CID159074823
Molecular FormulaC71H73N3O14S3
Molecular Weight1288.57 g/mol
Exact Mass1287.43
IUPAC Name3-[3-[2-(benzylsulfonylamino)phenyl]propyl]benzoic acid;3-[3-[2-[(2,5-dimethoxyphenyl)sulfonylamino]phenyl]propyl]benzoic acid;3-[3-[2-[(2,4-dimethylphenyl)sulfonylamino]phenyl]propyl]benzoic acid
SMILESCOc1ccc(OC)c(S(=O)(=O)Nc2ccccc2CCCc2cccc(C(=O)O)c2)c1.Cc1ccc(S(=O)(=O)Nc2ccccc2CCCc2cccc(C(=O)O)c2)c(C)c1.O=C(O)c1cccc(CCCc2ccccc2NS(=O)(=O)Cc2ccccc2)c1
InChIInChI=1S/C24H25NO6S.C24H25NO4S.C23H23NO4S/c1-30-20-13-14-22(31-2)23(16-20)32(28,29)25-21-12-4-3-9-18(21)10-5-7-17-8-6-11-19(15-17)24(26)27;1-17-13-14-23(18(2)15-17)30(28,29)25-22-12-4-3-9-20(22)10-5-7-19-8-6-11-21(16-19)24(26)27;25-23(26)21-14-7-11-18(16-21)10-6-13-20-12-4-5-15-22(20)24-29(27,28)17-19-8-2-1-3-9-19/h3-4,6,8-9,11-16,25H,5,7,10H2,1-2H3,(H,26,27);3-4,6,8-9,11-16,25H,5,7,10H2,1-2H3,(H,26,27);1-5,7-9,11-12,14-16,24H,6,10,13,17H2,(H,25,26)
InChIKeyKACQEMQAEHCRSB-UHFFFAOYSA-N
XLogP13.86
TPSA268.87 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds27
Heavy Atoms91
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001288.57
LogP ≤ 513.86
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Analyze 3-[3-[2-(benzylsulfonylamino)phenyl]propyl]benzoic acid;3-[3-[2-[(2,5-dimethoxyphenyl)sulfonylamino]phenyl]propyl]benzoic acid;3-[3-[2-[(2,4-dimethylphenyl)sulfonylamino]phenyl]propyl]benzoic acid with MolForge

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Related Compounds

3-[2-[3-[(2,5-dimethoxyphenyl)sulfonylamino]phenyl]ethyl]benzoic acid;3-[2-[3-[(2,4-dimethylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid
CID 157484364
3-[3-[2-[(2,4-difluorophenyl)sulfonylamino]phenyl]propyl]benzoic acid
CID 68691946
3-[3-[2-[(4-ethylphenyl)sulfonylamino]phenyl]propyl]benzoic acid
CID 68688402
4-[(2,5-dimethoxyphenyl)sulfonylamino]-3-hydroxybenzoic acid
CID 7720378
N-(2-benzylphenyl)-2,4-dimethoxybenzenesulfonamide
CID 22204397
N-(4-butyl-2-methylphenyl)-2,5-dimethoxybenzenesulfonamide
CID 3875911
4-methoxy-3-[(2-methoxyphenyl)sulfamoyl]benzoic acid
CID 777278
3-[(2,4-dimethoxyphenyl)sulfonylamino]-4-methylbenzoic acid
CID 45330107
3-[(2,4-dimethylphenyl)sulfonylamino]-4-[4-(2-methoxyphenyl)piperazin-1-yl]benzoic acid
CID 46291928
N-[2-[(2,4-dimethylphenyl)sulfonylamino]-4-methoxyphenyl]acetamide
CID 60579365
2-[(2,5-dimethoxyphenyl)sulfonylamino]-N-(2,4-dimethylphenyl)acetamide
CID 112996416
3-[2-[2-[(2,6-difluorophenyl)sulfonylamino]phenyl]ethyl]benzoic acid;3-[2-[2-[(5-fluoro-2-methylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid
CID 158528595

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-(benzylsulfonylamino)phenyl]propyl]benzoic acid;3-[3-[2-[(2,5-dimethoxyphenyl)sulfonylamino]phenyl]propyl]benzoic acid;3-[3-[2-[(2,4-dimethylphenyl)sulfonylamino]phenyl]propyl]benzoic acid?
The IUPAC name of 3-[3-[2-(benzylsulfonylamino)phenyl]propyl]benzoic acid;3-[3-[2-[(2,5-dimethoxyphenyl)sulfonylamino]phenyl]propyl]benzoic acid;3-[3-[2-[(2,4-dimethylphenyl)sulfonylamino]phenyl]propyl]benzoic acid (CID 159074823) is 3-[3-[2-(benzylsulfonylamino)phenyl]propyl]benzoic acid;3-[3-[2-[(2,5-dimethoxyphenyl)sulfonylamino]phenyl]propyl]benzoic acid;3-[3-[2-[(2,4-dimethylphenyl)sulfonylamino]phenyl]propyl]benzoic acid.
What is the SMILES notation for 3-[3-[2-(benzylsulfonylamino)phenyl]propyl]benzoic acid;3-[3-[2-[(2,5-dimethoxyphenyl)sulfonylamino]phenyl]propyl]benzoic acid;3-[3-[2-[(2,4-dimethylphenyl)sulfonylamino]phenyl]propyl]benzoic acid?
The canonical SMILES for 3-[3-[2-(benzylsulfonylamino)phenyl]propyl]benzoic acid;3-[3-[2-[(2,5-dimethoxyphenyl)sulfonylamino]phenyl]propyl]benzoic acid;3-[3-[2-[(2,4-dimethylphenyl)sulfonylamino]phenyl]propyl]benzoic acid is COc1ccc(OC)c(S(=O)(=O)Nc2ccccc2CCCc2cccc(C(=O)O)c2)c1.Cc1ccc(S(=O)(=O)Nc2ccccc2CCCc2cccc(C(=O)O)c2)c(C)c1.O=C(O)c1cccc(CCCc2ccccc2NS(=O)(=O)Cc2ccccc2)c1.
What is the InChIKey of 3-[3-[2-(benzylsulfonylamino)phenyl]propyl]benzoic acid;3-[3-[2-[(2,5-dimethoxyphenyl)sulfonylamino]phenyl]propyl]benzoic acid;3-[3-[2-[(2,4-dimethylphenyl)sulfonylamino]phenyl]propyl]benzoic acid?
The InChIKey is KACQEMQAEHCRSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO6S.C24H25NO4S.C23H23NO4S/c1-30-20-13-14-22(31-2)23(16-20)32(28,29)25-21-12-4-3-9-18(21)10-5-7-17-8-6-11-19(15-17)24(26)27;1-17-13-14-23(18(2)15-17)30(28,29)25-22-12-4-3-9-20(22)10-5-7-19-8-6-11-21(16-19)24(26)27;25-23(26)21-14-7-11-18(16-21)10-6-13-20-12-4-5-15-22(20)24-29(27,28)17-19-8-2-1-3-9-19/h3-4,6,8-9,11-16,25H,5,7,10H2,1-2H3,(H,26,27);3-4,6,8-9,11-16,25H,5,7,10H2,1-2H3,(H,26,27);1-5,7-9,11-12,14-16,24H,6,10,13,17H2,(H,25,26).
What are the key properties of 3-[3-[2-(benzylsulfonylamino)phenyl]propyl]benzoic acid;3-[3-[2-[(2,5-dimethoxyphenyl)sulfonylamino]phenyl]propyl]benzoic acid;3-[3-[2-[(2,4-dimethylphenyl)sulfonylamino]phenyl]propyl]benzoic acid?
3-[3-[2-(benzylsulfonylamino)phenyl]propyl]benzoic acid;3-[3-[2-[(2,5-dimethoxyphenyl)sulfonylamino]phenyl]propyl]benzoic acid;3-[3-[2-[(2,4-dimethylphenyl)sulfonylamino]phenyl]propyl]benzoic acid has a molecular weight of 1288.57 g/mol, XLogP of 13.86, 27 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-(benzylsulfonylamino)phenyl]propyl]benzoic acid;3-[3-[2-[(2,5-dimethoxyphenyl)sulfonylamino]phenyl]propyl]benzoic acid;3-[3-[2-[(2,4-dimethylphenyl)sulfonylamino]phenyl]propyl]benzoic acid is sourced from PubChem (CID 159074823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).