4-[2-[3-[[5-(benzenesulfonyl)thiophen-2-yl]sulfonylamino]phenyl]ethyl]benzoic acid;4-[2-[3-[(4-butoxyphenyl)sulfonylamino]phenyl]ethyl]benzoic acid;4-[2-[3-(propan-2-ylsulfonylamino)phenyl]ethyl]benzoic acid

C68H69N3O15S5 — CID 161374791

About 4-[2-[3-[[5-(benzenesulfonyl)thiophen-2-yl]sulfonylamino]phenyl]ethyl]benzoic acid;4-[2-[3-[(4-butoxyphenyl)sulfonylamino]phenyl]ethyl]benzoic acid;4-[2-[3-(propan-2-ylsulfonylamino)phenyl]ethyl]benzoic acid

4-[2-[3-[[5-(benzenesulfonyl)thiophen-2-yl]sulfonylamino]phenyl]ethyl]benzoic acid;4-[2-[3-[(4-butoxyphenyl)sulfonylamino]phenyl]ethyl]benzoic acid;4-[2-[3-(propan-2-ylsulfonylamino)phenyl]ethyl]benzoic acid (PubChem CID 161374791) has the molecular formula C68H69N3O15S5 and a molecular weight of 1328.64 g/mol. Its IUPAC name is 4-[2-[3-[[5-(benzenesulfonyl)thiophen-2-yl]sulfonylamino]phenyl]ethyl]benzoic acid;4-[2-[3-[(4-butoxyphenyl)sulfonylamino]phenyl]ethyl]benzoic acid;4-[2-[3-(propan-2-ylsulfonylamino)phenyl]ethyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[2-[3-[[5-(benzenesulfonyl)thiophen-2-yl]sulfonylamino]phenyl]ethyl]benzoic acid;4-[2-[3-[(4-butoxyphenyl)sulfonylamino]phenyl]ethyl]benzoic acid;4-[2-[3-(propan-2-ylsulfonylamino)phenyl]ethyl]benzoic acid
• PubChem CID: 161374791
• Molecular Formula: C68H69N3O15S5
• Molecular Weight: 1328.64 g/mol
• Exact Mass: 1327.33
• IUPAC Name: 4-[2-[3-[[5-(benzenesulfonyl)thiophen-2-yl]sulfonylamino]phenyl]ethyl]benzoic acid;4-[2-[3-[(4-butoxyphenyl)sulfonylamino]phenyl]ethyl]benzoic acid;4-[2-[3-(propan-2-ylsulfonylamino)phenyl]ethyl]benzoic acid
• SMILES: CC(C)S(=O)(=O)Nc1cccc(CCc2ccc(C(=O)O)cc2)c1.CCCCOc1ccc(S(=O)(=O)Nc2cccc(CCc3ccc(C(=O)O)cc3)c2)cc1.O=C(O)c1ccc(CCc2cccc(NS(=O)(=O)c3ccc(S(=O)(=O)c4ccccc4)s3)c2)cc1
• InChI: InChI=1S/C25H21NO6S3.C25H27NO5S.C18H21NO4S/c27-25(28)20-13-11-18(12-14-20)9-10-19-5-4-6-21(17-19)26-35(31,32)24-16-15-23(33-24)34(29,30)22-7-2-1-3-8-22;1-2-3-17-31-23-13-15-24(16-14-23)32(29,30)26-22-6-4-5-20(18-22)8-7-19-9-11-21(12-10-19)25(27)28;1-13(2)24(22,23)19-17-5-3-4-15(12-17)7-6-14-8-10-16(11-9-14)18(20)21/h1-8,11-17,26H,9-10H2,(H,27,28);4-6,9-16,18,26H,2-3,7-8,17H2,1H3,(H,27,28);3-5,8-13,19H,6-7H2,1-2H3,(H,20,21)
• InChIKey: VQXXCTQPQCXGSB-UHFFFAOYSA-N
• XLogP: 13.33
• TPSA: 293.78 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 27
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1328.64
LogP ≤ 5	13.33
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-[[5-(benzenesulfonyl)thiophen-2-yl]sulfonylamino]phenyl]ethyl]benzoic acid;4-[2-[3-[(4-butoxyphenyl)sulfonylamino]phenyl]ethyl]benzoic acid;4-[2-[3-(propan-2-ylsulfonylamino)phenyl]ethyl]benzoic acid?

The IUPAC name of 4-[2-[3-[[5-(benzenesulfonyl)thiophen-2-yl]sulfonylamino]phenyl]ethyl]benzoic acid;4-[2-[3-[(4-butoxyphenyl)sulfonylamino]phenyl]ethyl]benzoic acid;4-[2-[3-(propan-2-ylsulfonylamino)phenyl]ethyl]benzoic acid (CID 161374791) is 4-[2-[3-[[5-(benzenesulfonyl)thiophen-2-yl]sulfonylamino]phenyl]ethyl]benzoic acid;4-[2-[3-[(4-butoxyphenyl)sulfonylamino]phenyl]ethyl]benzoic acid;4-[2-[3-(propan-2-ylsulfonylamino)phenyl]ethyl]benzoic acid.

What is the SMILES notation for 4-[2-[3-[[5-(benzenesulfonyl)thiophen-2-yl]sulfonylamino]phenyl]ethyl]benzoic acid;4-[2-[3-[(4-butoxyphenyl)sulfonylamino]phenyl]ethyl]benzoic acid;4-[2-[3-(propan-2-ylsulfonylamino)phenyl]ethyl]benzoic acid?

The canonical SMILES for 4-[2-[3-[[5-(benzenesulfonyl)thiophen-2-yl]sulfonylamino]phenyl]ethyl]benzoic acid;4-[2-[3-[(4-butoxyphenyl)sulfonylamino]phenyl]ethyl]benzoic acid;4-[2-[3-(propan-2-ylsulfonylamino)phenyl]ethyl]benzoic acid is CC(C)S(=O)(=O)Nc1cccc(CCc2ccc(C(=O)O)cc2)c1.CCCCOc1ccc(S(=O)(=O)Nc2cccc(CCc3ccc(C(=O)O)cc3)c2)cc1.O=C(O)c1ccc(CCc2cccc(NS(=O)(=O)c3ccc(S(=O)(=O)c4ccccc4)s3)c2)cc1.

What is the InChIKey of 4-[2-[3-[[5-(benzenesulfonyl)thiophen-2-yl]sulfonylamino]phenyl]ethyl]benzoic acid;4-[2-[3-[(4-butoxyphenyl)sulfonylamino]phenyl]ethyl]benzoic acid;4-[2-[3-(propan-2-ylsulfonylamino)phenyl]ethyl]benzoic acid?

The InChIKey is VQXXCTQPQCXGSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21NO6S3.C25H27NO5S.C18H21NO4S/c27-25(28)20-13-11-18(12-14-20)9-10-19-5-4-6-21(17-19)26-35(31,32)24-16-15-23(33-24)34(29,30)22-7-2-1-3-8-22;1-2-3-17-31-23-13-15-24(16-14-23)32(29,30)26-22-6-4-5-20(18-22)8-7-19-9-11-21(12-10-19)25(27)28;1-13(2)24(22,23)19-17-5-3-4-15(12-17)7-6-14-8-10-16(11-9-14)18(20)21/h1-8,11-17,26H,9-10H2,(H,27,28);4-6,9-16,18,26H,2-3,7-8,17H2,1H3,(H,27,28);3-5,8-13,19H,6-7H2,1-2H3,(H,20,21).

What are the key properties of 4-[2-[3-[[5-(benzenesulfonyl)thiophen-2-yl]sulfonylamino]phenyl]ethyl]benzoic acid;4-[2-[3-[(4-butoxyphenyl)sulfonylamino]phenyl]ethyl]benzoic acid;4-[2-[3-(propan-2-ylsulfonylamino)phenyl]ethyl]benzoic acid?

4-[2-[3-[[5-(benzenesulfonyl)thiophen-2-yl]sulfonylamino]phenyl]ethyl]benzoic acid;4-[2-[3-[(4-butoxyphenyl)sulfonylamino]phenyl]ethyl]benzoic acid;4-[2-[3-(propan-2-ylsulfonylamino)phenyl]ethyl]benzoic acid has a molecular weight of 1328.64 g/mol, XLogP of 13.33, 27 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[3-[[5-(benzenesulfonyl)thiophen-2-yl]sulfonylamino]phenyl]ethyl]benzoic acid;4-[2-[3-[(4-butoxyphenyl)sulfonylamino]phenyl]ethyl]benzoic acid;4-[2-[3-(propan-2-ylsulfonylamino)phenyl]ethyl]benzoic acid is sourced from PubChem (CID 161374791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).