4-[4-[(2,6-dichlorophenyl)sulfonyl-(2-methylpropyl)amino]phenyl]benzoic acid

C23H21Cl2NO4S — CID 177371407

IUPAC4-[4-[(2,6-dichlorophenyl)sulfonyl-(2-methylpropyl)amino]phenyl]benzoic acid
SMILESCC(C)CN(c1ccc(-c2ccc(C(=O)O)cc2)cc1)S(=O)(=O)c1c(Cl)cccc1Cl
InChIInChI=1S/C23H21Cl2NO4S/c1-15(2)14-26(31(29,30)22-20(24)4-3-5-21(22)25)19-12-10-17(11-13-19)16-6-8-18(9-7-16)23(27)28/h3-13,15H,14H2,1-2H3,(H,27,28)
InChIKeyCFVDODQRBRPWLM-UHFFFAOYSA-N
MW478.40 g/mol
LogP6.21
Rot. Bonds7

About 4-[4-[(2,6-dichlorophenyl)sulfonyl-(2-methylpropyl)amino]phenyl]benzoic acid

4-[4-[(2,6-dichlorophenyl)sulfonyl-(2-methylpropyl)amino]phenyl]benzoic acid (PubChem CID 177371407) has the molecular formula C23H21Cl2NO4S and a molecular weight of 478.40 g/mol. Its IUPAC name is 4-[4-[(2,6-dichlorophenyl)sulfonyl-(2-methylpropyl)amino]phenyl]benzoic acid.

Molecular Properties

Compound Name4-[4-[(2,6-dichlorophenyl)sulfonyl-(2-methylpropyl)amino]phenyl]benzoic acid
PubChem CID177371407
Molecular FormulaC23H21Cl2NO4S
Molecular Weight478.40 g/mol
Exact Mass477.06
IUPAC Name4-[4-[(2,6-dichlorophenyl)sulfonyl-(2-methylpropyl)amino]phenyl]benzoic acid
SMILESCC(C)CN(c1ccc(-c2ccc(C(=O)O)cc2)cc1)S(=O)(=O)c1c(Cl)cccc1Cl
InChIInChI=1S/C23H21Cl2NO4S/c1-15(2)14-26(31(29,30)22-20(24)4-3-5-21(22)25)19-12-10-17(11-13-19)16-6-8-18(9-7-16)23(27)28/h3-13,15H,14H2,1-2H3,(H,27,28)
InChIKeyCFVDODQRBRPWLM-UHFFFAOYSA-N
XLogP6.21
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.40
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[4-[(2,6-dichlorophenyl)sulfonyl-(2-methylpropyl)amino]phenyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[Benzyl(4-chlorophenyl)sulfamoyl]-4-chlorobenzoic acid
CID 2357151
3-[Benzyl(4-fluorophenyl)sulfamoyl]-4-chlorobenzoic acid
CID 3688235
3-[Benzyl(2-chlorophenyl)sulfamoyl]benzoic acid
CID 2385977
3-[Benzyl(phenyl)sulfamoyl]-4-chlorobenzoic acid
CID 2440137
3-[Benzyl(4-chlorophenyl)sulfamoyl]benzoic acid
CID 2428434
5-[Benzyl(4-chlorophenyl)sulfamoyl]-2-chlorobenzoic acid
CID 3739036
3-[Benzyl(2-chlorophenyl)sulfamoyl]-4-chlorobenzoic acid
CID 3866743
4-([(3-Chloro-2-methylphenyl)(phenylsulfonyl)amino]methyl)benzoic acid
CID 1314337
2-{(4-Chlorobenzyl)[(4-methylphenyl)sulfonyl]amino}benzoic acid
CID 1884252
3-[(4-Chlorophenyl)(prop-2-en-1-yl)sulfamoyl]benzoic acid
CID 2344576
4-{[Phenyl(phenylsulfonyl)amino]methyl}benzoic acid
CID 1105773
5-[Benzyl(phenyl)sulfamoyl]-2-chlorobenzoic acid
CID 2389317

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2,6-dichlorophenyl)sulfonyl-(2-methylpropyl)amino]phenyl]benzoic acid?
The IUPAC name of 4-[4-[(2,6-dichlorophenyl)sulfonyl-(2-methylpropyl)amino]phenyl]benzoic acid (CID 177371407) is 4-[4-[(2,6-dichlorophenyl)sulfonyl-(2-methylpropyl)amino]phenyl]benzoic acid.
What is the SMILES notation for 4-[4-[(2,6-dichlorophenyl)sulfonyl-(2-methylpropyl)amino]phenyl]benzoic acid?
The canonical SMILES for 4-[4-[(2,6-dichlorophenyl)sulfonyl-(2-methylpropyl)amino]phenyl]benzoic acid is CC(C)CN(c1ccc(-c2ccc(C(=O)O)cc2)cc1)S(=O)(=O)c1c(Cl)cccc1Cl.
What is the InChIKey of 4-[4-[(2,6-dichlorophenyl)sulfonyl-(2-methylpropyl)amino]phenyl]benzoic acid?
The InChIKey is CFVDODQRBRPWLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl2NO4S/c1-15(2)14-26(31(29,30)22-20(24)4-3-5-21(22)25)19-12-10-17(11-13-19)16-6-8-18(9-7-16)23(27)28/h3-13,15H,14H2,1-2H3,(H,27,28).
What are the key properties of 4-[4-[(2,6-dichlorophenyl)sulfonyl-(2-methylpropyl)amino]phenyl]benzoic acid?
4-[4-[(2,6-dichlorophenyl)sulfonyl-(2-methylpropyl)amino]phenyl]benzoic acid has a molecular weight of 478.40 g/mol, XLogP of 6.21, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2,6-dichlorophenyl)sulfonyl-(2-methylpropyl)amino]phenyl]benzoic acid is sourced from PubChem (CID 177371407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).