2-chloro-5-[2-[3-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[(4-phenylphenyl)methyl]amino]methyl]phenyl]ethylsulfonyl]-4-fluorobenzoic acid

C35H27Cl3FNO7S2 — CID 58531694

About 2-chloro-5-[2-[3-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[(4-phenylphenyl)methyl]amino]methyl]phenyl]ethylsulfonyl]-4-fluorobenzoic acid

2-chloro-5-[2-[3-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[(4-phenylphenyl)methyl]amino]methyl]phenyl]ethylsulfonyl]-4-fluorobenzoic acid (PubChem CID 58531694) has the molecular formula C35H27Cl3FNO7S2 and a molecular weight of 763.09 g/mol. Its IUPAC name is 2-chloro-5-[2-[3-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[(4-phenylphenyl)methyl]amino]methyl]phenyl]ethylsulfonyl]-4-fluorobenzoic acid.

Molecular Properties

• Compound Name: 2-chloro-5-[2-[3-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[(4-phenylphenyl)methyl]amino]methyl]phenyl]ethylsulfonyl]-4-fluorobenzoic acid
• PubChem CID: 58531694
• Molecular Formula: C35H27Cl3FNO7S2
• Molecular Weight: 763.09 g/mol
• Exact Mass: 761.03
• IUPAC Name: 2-chloro-5-[2-[3-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[(4-phenylphenyl)methyl]amino]methyl]phenyl]ethylsulfonyl]-4-fluorobenzoic acid
• SMILES: O=C(O)c1cc(S(=O)(=O)CCc2cccc(CN(Cc3ccc(-c4ccccc4)cc3)S(=O)(=O)c3cc(Cl)cc(Cl)c3O)c2)c(F)cc1Cl
• InChI: InChI=1S/C35H27Cl3FNO7S2/c36-27-16-30(38)34(41)33(17-27)49(46,47)40(20-23-9-11-26(12-10-23)25-7-2-1-3-8-25)21-24-6-4-5-22(15-24)13-14-48(44,45)32-18-28(35(42)43)29(37)19-31(32)39/h1-12,15-19,41H,13-14,20-21H2,(H,42,43)
• InChIKey: AZAKLHQMBCTZLF-UHFFFAOYSA-N
• XLogP: 8.26
• TPSA: 129.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	763.09
LogP ≤ 5	8.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulfonamide_A(43)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[2-[3-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[(4-phenylphenyl)methyl]amino]methyl]phenyl]ethylsulfonyl]-4-fluorobenzoic acid?

The IUPAC name of 2-chloro-5-[2-[3-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[(4-phenylphenyl)methyl]amino]methyl]phenyl]ethylsulfonyl]-4-fluorobenzoic acid (CID 58531694) is 2-chloro-5-[2-[3-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[(4-phenylphenyl)methyl]amino]methyl]phenyl]ethylsulfonyl]-4-fluorobenzoic acid.

What is the SMILES notation for 2-chloro-5-[2-[3-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[(4-phenylphenyl)methyl]amino]methyl]phenyl]ethylsulfonyl]-4-fluorobenzoic acid?

The canonical SMILES for 2-chloro-5-[2-[3-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[(4-phenylphenyl)methyl]amino]methyl]phenyl]ethylsulfonyl]-4-fluorobenzoic acid is O=C(O)c1cc(S(=O)(=O)CCc2cccc(CN(Cc3ccc(-c4ccccc4)cc3)S(=O)(=O)c3cc(Cl)cc(Cl)c3O)c2)c(F)cc1Cl.

What is the InChIKey of 2-chloro-5-[2-[3-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[(4-phenylphenyl)methyl]amino]methyl]phenyl]ethylsulfonyl]-4-fluorobenzoic acid?

The InChIKey is AZAKLHQMBCTZLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H27Cl3FNO7S2/c36-27-16-30(38)34(41)33(17-27)49(46,47)40(20-23-9-11-26(12-10-23)25-7-2-1-3-8-25)21-24-6-4-5-22(15-24)13-14-48(44,45)32-18-28(35(42)43)29(37)19-31(32)39/h1-12,15-19,41H,13-14,20-21H2,(H,42,43).

What are the key properties of 2-chloro-5-[2-[3-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[(4-phenylphenyl)methyl]amino]methyl]phenyl]ethylsulfonyl]-4-fluorobenzoic acid?

2-chloro-5-[2-[3-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[(4-phenylphenyl)methyl]amino]methyl]phenyl]ethylsulfonyl]-4-fluorobenzoic acid has a molecular weight of 763.09 g/mol, XLogP of 8.26, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-5-[2-[3-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[(4-phenylphenyl)methyl]amino]methyl]phenyl]ethylsulfonyl]-4-fluorobenzoic acid is sourced from PubChem (CID 58531694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).