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

C34H27Cl3N2O7S2 — CID 66616696

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

4-chloro-3-[[3-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[(4-phenylphenyl)methyl]amino]methyl]phenyl]methylsulfamoyl]benzoic acid (PubChem CID 66616696) has the molecular formula C34H27Cl3N2O7S2 and a molecular weight of 746.09 g/mol. Its IUPAC name is 4-chloro-3-[[3-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[(4-phenylphenyl)methyl]amino]methyl]phenyl]methylsulfamoyl]benzoic acid.

Molecular Properties

• Compound Name: 4-chloro-3-[[3-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[(4-phenylphenyl)methyl]amino]methyl]phenyl]methylsulfamoyl]benzoic acid
• PubChem CID: 66616696
• Molecular Formula: C34H27Cl3N2O7S2
• Molecular Weight: 746.09 g/mol
• Exact Mass: 744.03
• IUPAC Name: 4-chloro-3-[[3-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[(4-phenylphenyl)methyl]amino]methyl]phenyl]methylsulfamoyl]benzoic acid
• SMILES: O=C(O)c1ccc(Cl)c(S(=O)(=O)NCc2cccc(CN(Cc3ccc(-c4ccccc4)cc3)S(=O)(=O)c3cc(Cl)cc(Cl)c3O)c2)c1
• InChI: InChI=1S/C34H27Cl3N2O7S2/c35-28-17-30(37)33(40)32(18-28)48(45,46)39(20-22-9-11-26(12-10-22)25-7-2-1-3-8-25)21-24-6-4-5-23(15-24)19-38-47(43,44)31-16-27(34(41)42)13-14-29(31)36/h1-18,38,40H,19-21H2,(H,41,42)
• InChIKey: SOHQMIFKKORLCJ-UHFFFAOYSA-N
• XLogP: 7.59
• TPSA: 141.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.09
LogP ≤ 5	7.59
H-Bond Donors ≤ 5	3
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 4-chloro-3-[[3-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[(4-phenylphenyl)methyl]amino]methyl]phenyl]methylsulfamoyl]benzoic acid?

The IUPAC name of 4-chloro-3-[[3-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[(4-phenylphenyl)methyl]amino]methyl]phenyl]methylsulfamoyl]benzoic acid (CID 66616696) is 4-chloro-3-[[3-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[(4-phenylphenyl)methyl]amino]methyl]phenyl]methylsulfamoyl]benzoic acid.

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

The canonical SMILES for 4-chloro-3-[[3-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[(4-phenylphenyl)methyl]amino]methyl]phenyl]methylsulfamoyl]benzoic acid is O=C(O)c1ccc(Cl)c(S(=O)(=O)NCc2cccc(CN(Cc3ccc(-c4ccccc4)cc3)S(=O)(=O)c3cc(Cl)cc(Cl)c3O)c2)c1.

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

The InChIKey is SOHQMIFKKORLCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27Cl3N2O7S2/c35-28-17-30(37)33(40)32(18-28)48(45,46)39(20-22-9-11-26(12-10-22)25-7-2-1-3-8-25)21-24-6-4-5-23(15-24)19-38-47(43,44)31-16-27(34(41)42)13-14-29(31)36/h1-18,38,40H,19-21H2,(H,41,42).

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

4-chloro-3-[[3-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[(4-phenylphenyl)methyl]amino]methyl]phenyl]methylsulfamoyl]benzoic acid has a molecular weight of 746.09 g/mol, XLogP of 7.59, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-3-[[3-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[(4-phenylphenyl)methyl]amino]methyl]phenyl]methylsulfamoyl]benzoic acid is sourced from PubChem (CID 66616696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).