4-[[(3,4-dichlorophenyl)sulfonyl-(3-phenylpropyl)amino]methyl]benzoic acid

C23H21Cl2NO4S — CID 66978824

IUPAC4-[[(3,4-dichlorophenyl)sulfonyl-(3-phenylpropyl)amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CN(CCCc2ccccc2)S(=O)(=O)c2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C23H21Cl2NO4S/c24-21-13-12-20(15-22(21)25)31(29,30)26(14-4-7-17-5-2-1-3-6-17)16-18-8-10-19(11-9-18)23(27)28/h1-3,5-6,8-13,15H,4,7,14,16H2,(H,27,28)
InChIKeyBGOGERXAGKLDKT-UHFFFAOYSA-N
MW478.40 g/mol
LogP5.52
Rot. Bonds9

About 4-[[(3,4-dichlorophenyl)sulfonyl-(3-phenylpropyl)amino]methyl]benzoic acid

4-[[(3,4-dichlorophenyl)sulfonyl-(3-phenylpropyl)amino]methyl]benzoic acid (PubChem CID 66978824) has the molecular formula C23H21Cl2NO4S and a molecular weight of 478.40 g/mol. Its IUPAC name is 4-[[(3,4-dichlorophenyl)sulfonyl-(3-phenylpropyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(3,4-dichlorophenyl)sulfonyl-(3-phenylpropyl)amino]methyl]benzoic acid
PubChem CID66978824
Molecular FormulaC23H21Cl2NO4S
Molecular Weight478.40 g/mol
Exact Mass477.06
IUPAC Name4-[[(3,4-dichlorophenyl)sulfonyl-(3-phenylpropyl)amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CN(CCCc2ccccc2)S(=O)(=O)c2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C23H21Cl2NO4S/c24-21-13-12-20(15-22(21)25)31(29,30)26(14-4-7-17-5-2-1-3-6-17)16-18-8-10-19(11-9-18)23(27)28/h1-3,5-6,8-13,15H,4,7,14,16H2,(H,27,28)
InChIKeyBGOGERXAGKLDKT-UHFFFAOYSA-N
XLogP5.52
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.40
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[[(3,4-dichlorophenyl)sulfonyl-(3-phenylpropyl)amino]methyl]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

N-benzyl-N-[3-(3,5-dichlorophenyl)propyl]benzenesulfonamide
CID 57088332
5-[benzyl-[2-(4-chlorophenyl)ethyl]sulfamoyl]-2-bromobenzoic acid
CID 70530669
N-benzyl-3,4-dichloro-N-[(2-cyanophenyl)methyl]benzenesulfonamide
CID 2695360
N-benzyl-3-[benzyl(naphthalen-2-ylsulfonyl)amino]-N-(2-phenylethyl)propanamide
CID 3930265
4-[[(4-chlorophenyl)sulfonyl-(3-phenylpropyl)amino]methyl]-N-(oxan-4-ylmethyl)benzamide
CID 66978858
4-[[2-(2-acetyloxyphenyl)ethyl-(4-chlorophenyl)sulfonylamino]methyl]benzoic acid
CID 66978830
4-[[(4-carboxyphenyl)sulfonyl-[(4-methylphenyl)methyl]amino]methyl]benzoic acid
CID 123408853
3-[benzyl-(4-chlorophenyl)sulfonylamino]propanoic acid
CID 45472536
4-[3-[[benzyl(3-phenylpropyl)amino]methyl]phenyl]benzoic acid
CID 68520532
4-(N-(3,4-dichlorophenyl)sulfonylanilino)butanoic acid
CID 50889582
4-[[2-(dimethylamino)ethyl-(3-phenylpropyl)amino]methyl]benzoic acid
CID 122034298
4-[benzyl(thiophen-2-ylmethyl)sulfamoyl]benzoic acid
CID 1169521

Frequently Asked Questions

What is the IUPAC name of 4-[[(3,4-dichlorophenyl)sulfonyl-(3-phenylpropyl)amino]methyl]benzoic acid?
The IUPAC name of 4-[[(3,4-dichlorophenyl)sulfonyl-(3-phenylpropyl)amino]methyl]benzoic acid (CID 66978824) is 4-[[(3,4-dichlorophenyl)sulfonyl-(3-phenylpropyl)amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[(3,4-dichlorophenyl)sulfonyl-(3-phenylpropyl)amino]methyl]benzoic acid?
The canonical SMILES for 4-[[(3,4-dichlorophenyl)sulfonyl-(3-phenylpropyl)amino]methyl]benzoic acid is O=C(O)c1ccc(CN(CCCc2ccccc2)S(=O)(=O)c2ccc(Cl)c(Cl)c2)cc1.
What is the InChIKey of 4-[[(3,4-dichlorophenyl)sulfonyl-(3-phenylpropyl)amino]methyl]benzoic acid?
The InChIKey is BGOGERXAGKLDKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl2NO4S/c24-21-13-12-20(15-22(21)25)31(29,30)26(14-4-7-17-5-2-1-3-6-17)16-18-8-10-19(11-9-18)23(27)28/h1-3,5-6,8-13,15H,4,7,14,16H2,(H,27,28).
What are the key properties of 4-[[(3,4-dichlorophenyl)sulfonyl-(3-phenylpropyl)amino]methyl]benzoic acid?
4-[[(3,4-dichlorophenyl)sulfonyl-(3-phenylpropyl)amino]methyl]benzoic acid has a molecular weight of 478.40 g/mol, XLogP of 5.52, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3,4-dichlorophenyl)sulfonyl-(3-phenylpropyl)amino]methyl]benzoic acid is sourced from PubChem (CID 66978824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).