2-[2-[4-[(4-acetylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid;2-[2-[4-(ethylsulfonylamino)phenyl]ethyl]benzoic acid;2-[2-[4-[(4-phenylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid

C67H63N3O13S3 — CID 160944784

IUPAC2-[2-[4-[(4-acetylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid;2-[2-[4-(ethylsulfonylamino)phenyl]ethyl]benzoic acid;2-[2-[4-[(4-phenylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid
SMILESCC(=O)c1ccc(S(=O)(=O)Nc2ccc(CCc3ccccc3C(=O)O)cc2)cc1.CCS(=O)(=O)Nc1ccc(CCc2ccccc2C(=O)O)cc1.O=C(O)c1ccccc1CCc1ccc(NS(=O)(=O)c2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C27H23NO4S.C23H21NO5S.C17H19NO4S/c29-27(30)26-9-5-4-8-23(26)13-10-20-11-16-24(17-12-20)28-33(31,32)25-18-14-22(15-19-25)21-6-2-1-3-7-21;1-16(25)18-10-14-21(15-11-18)30(28,29)24-20-12-7-17(8-13-20)6-9-19-4-2-3-5-22(19)23(26)27;1-2-23(21,22)18-15-11-8-13(9-12-15)7-10-14-5-3-4-6-16(14)17(19)20/h1-9,11-12,14-19,28H,10,13H2,(H,29,30);2-5,7-8,10-15,24H,6,9H2,1H3,(H,26,27);3-6,8-9,11-12,18H,2,7,10H2,1H3,(H,19,20)
InChIKeySUYWRQNKYXFWCB-UHFFFAOYSA-N
MW1214.45 g/mol
LogP12.74
Rot. Bonds23

About 2-[2-[4-[(4-acetylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid;2-[2-[4-(ethylsulfonylamino)phenyl]ethyl]benzoic acid;2-[2-[4-[(4-phenylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid

2-[2-[4-[(4-acetylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid;2-[2-[4-(ethylsulfonylamino)phenyl]ethyl]benzoic acid;2-[2-[4-[(4-phenylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid (PubChem CID 160944784) has the molecular formula C67H63N3O13S3 and a molecular weight of 1214.45 g/mol. Its IUPAC name is 2-[2-[4-[(4-acetylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid;2-[2-[4-(ethylsulfonylamino)phenyl]ethyl]benzoic acid;2-[2-[4-[(4-phenylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid.

Molecular Properties

Compound Name2-[2-[4-[(4-acetylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid;2-[2-[4-(ethylsulfonylamino)phenyl]ethyl]benzoic acid;2-[2-[4-[(4-phenylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid
PubChem CID160944784
Molecular FormulaC67H63N3O13S3
Molecular Weight1214.45 g/mol
Exact Mass1213.35
IUPAC Name2-[2-[4-[(4-acetylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid;2-[2-[4-(ethylsulfonylamino)phenyl]ethyl]benzoic acid;2-[2-[4-[(4-phenylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid
SMILESCC(=O)c1ccc(S(=O)(=O)Nc2ccc(CCc3ccccc3C(=O)O)cc2)cc1.CCS(=O)(=O)Nc1ccc(CCc2ccccc2C(=O)O)cc1.O=C(O)c1ccccc1CCc1ccc(NS(=O)(=O)c2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C27H23NO4S.C23H21NO5S.C17H19NO4S/c29-27(30)26-9-5-4-8-23(26)13-10-20-11-16-24(17-12-20)28-33(31,32)25-18-14-22(15-19-25)21-6-2-1-3-7-21;1-16(25)18-10-14-21(15-11-18)30(28,29)24-20-12-7-17(8-13-20)6-9-19-4-2-3-5-22(19)23(26)27;1-2-23(21,22)18-15-11-8-13(9-12-15)7-10-14-5-3-4-6-16(14)17(19)20/h1-9,11-12,14-19,28H,10,13H2,(H,29,30);2-5,7-8,10-15,24H,6,9H2,1H3,(H,26,27);3-6,8-9,11-12,18H,2,7,10H2,1H3,(H,19,20)
InChIKeySUYWRQNKYXFWCB-UHFFFAOYSA-N
XLogP12.74
TPSA267.48 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds23
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001214.45
LogP ≤ 512.74
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze 2-[2-[4-[(4-acetylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid;2-[2-[4-(ethylsulfonylamino)phenyl]ethyl]benzoic acid;2-[2-[4-[(4-phenylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid with MolForge

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Related Compounds

2-[2-[4-[(4-butylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid
CID 68690589
2-[2-[4-[(4-propylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid;2-[2-[4-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]phenyl]ethyl]benzoic acid
CID 158704786
2-[2-[3-[(4-acetamidophenyl)sulfonylamino]phenyl]ethyl]benzoic acid
CID 68686933
N-[4-(ethylsulfonylamino)phenyl]-2-(2-phenylethyl)benzamide
CID 60556640
4-[2-[4-[(4-methylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid
CID 68689392
N-(4-acetylphenyl)ethanesulfonamide
CID 1219330
3-[4-[(4-phenylphenyl)sulfamoyl]phenyl]propanoate
CID 8009335
2-[2-[3-[(4-chlorophenyl)sulfonylamino]phenyl]ethyl]benzoic acid
CID 68688369
2-[2-[3-[(4-propan-2-ylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid
CID 68691582
4-[(4-phenylphenyl)sulfamoylmethyl]benzoic acid
CID 130247707
3-[2-[4-[(4-butylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid
CID 68688780
2-[2-[3-[(4-butylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid;2-[2-[3-[(3-methoxyphenyl)sulfonylamino]phenyl]ethyl]benzoic acid
CID 158194945

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[(4-acetylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid;2-[2-[4-(ethylsulfonylamino)phenyl]ethyl]benzoic acid;2-[2-[4-[(4-phenylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid?
The IUPAC name of 2-[2-[4-[(4-acetylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid;2-[2-[4-(ethylsulfonylamino)phenyl]ethyl]benzoic acid;2-[2-[4-[(4-phenylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid (CID 160944784) is 2-[2-[4-[(4-acetylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid;2-[2-[4-(ethylsulfonylamino)phenyl]ethyl]benzoic acid;2-[2-[4-[(4-phenylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid.
What is the SMILES notation for 2-[2-[4-[(4-acetylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid;2-[2-[4-(ethylsulfonylamino)phenyl]ethyl]benzoic acid;2-[2-[4-[(4-phenylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid?
The canonical SMILES for 2-[2-[4-[(4-acetylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid;2-[2-[4-(ethylsulfonylamino)phenyl]ethyl]benzoic acid;2-[2-[4-[(4-phenylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid is CC(=O)c1ccc(S(=O)(=O)Nc2ccc(CCc3ccccc3C(=O)O)cc2)cc1.CCS(=O)(=O)Nc1ccc(CCc2ccccc2C(=O)O)cc1.O=C(O)c1ccccc1CCc1ccc(NS(=O)(=O)c2ccc(-c3ccccc3)cc2)cc1.
What is the InChIKey of 2-[2-[4-[(4-acetylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid;2-[2-[4-(ethylsulfonylamino)phenyl]ethyl]benzoic acid;2-[2-[4-[(4-phenylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid?
The InChIKey is SUYWRQNKYXFWCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23NO4S.C23H21NO5S.C17H19NO4S/c29-27(30)26-9-5-4-8-23(26)13-10-20-11-16-24(17-12-20)28-33(31,32)25-18-14-22(15-19-25)21-6-2-1-3-7-21;1-16(25)18-10-14-21(15-11-18)30(28,29)24-20-12-7-17(8-13-20)6-9-19-4-2-3-5-22(19)23(26)27;1-2-23(21,22)18-15-11-8-13(9-12-15)7-10-14-5-3-4-6-16(14)17(19)20/h1-9,11-12,14-19,28H,10,13H2,(H,29,30);2-5,7-8,10-15,24H,6,9H2,1H3,(H,26,27);3-6,8-9,11-12,18H,2,7,10H2,1H3,(H,19,20).
What are the key properties of 2-[2-[4-[(4-acetylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid;2-[2-[4-(ethylsulfonylamino)phenyl]ethyl]benzoic acid;2-[2-[4-[(4-phenylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid?
2-[2-[4-[(4-acetylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid;2-[2-[4-(ethylsulfonylamino)phenyl]ethyl]benzoic acid;2-[2-[4-[(4-phenylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid has a molecular weight of 1214.45 g/mol, XLogP of 12.74, 23 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[(4-acetylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid;2-[2-[4-(ethylsulfonylamino)phenyl]ethyl]benzoic acid;2-[2-[4-[(4-phenylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid is sourced from PubChem (CID 160944784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).