4-[benzyl(methyl)amino]-3-[(4-methoxyphenyl)sulfonylamino]benzoic acid

C22H22N2O5S — CID 50766845

IUPAC4-[benzyl(methyl)amino]-3-[(4-methoxyphenyl)sulfonylamino]benzoic acid
SMILESCOc1ccc(S(=O)(=O)Nc2cc(C(=O)O)ccc2N(C)Cc2ccccc2)cc1
InChIInChI=1S/C22H22N2O5S/c1-24(15-16-6-4-3-5-7-16)21-13-8-17(22(25)26)14-20(21)23-30(27,28)19-11-9-18(29-2)10-12-19/h3-14,23H,15H2,1-2H3,(H,25,26)
InChIKeyQZVJWXNLWXRTPO-UHFFFAOYSA-N
MW426.49 g/mol
LogP3.83
Rot. Bonds8

About 4-[benzyl(methyl)amino]-3-[(4-methoxyphenyl)sulfonylamino]benzoic acid

4-[benzyl(methyl)amino]-3-[(4-methoxyphenyl)sulfonylamino]benzoic acid (PubChem CID 50766845) has the molecular formula C22H22N2O5S and a molecular weight of 426.49 g/mol. Its IUPAC name is 4-[benzyl(methyl)amino]-3-[(4-methoxyphenyl)sulfonylamino]benzoic acid.

Molecular Properties

Compound Name4-[benzyl(methyl)amino]-3-[(4-methoxyphenyl)sulfonylamino]benzoic acid
PubChem CID50766845
Molecular FormulaC22H22N2O5S
Molecular Weight426.49 g/mol
Exact Mass426.12
IUPAC Name4-[benzyl(methyl)amino]-3-[(4-methoxyphenyl)sulfonylamino]benzoic acid
SMILESCOc1ccc(S(=O)(=O)Nc2cc(C(=O)O)ccc2N(C)Cc2ccccc2)cc1
InChIInChI=1S/C22H22N2O5S/c1-24(15-16-6-4-3-5-7-16)21-13-8-17(22(25)26)14-20(21)23-30(27,28)19-11-9-18(29-2)10-12-19/h3-14,23H,15H2,1-2H3,(H,25,26)
InChIKeyQZVJWXNLWXRTPO-UHFFFAOYSA-N
XLogP3.83
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.49
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[benzyl(methyl)amino]-3-[(4-methoxyphenyl)sulfonylamino]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

4-[benzyl(methyl)amino]-3-[(2,5-dimethylphenyl)sulfonylamino]benzoic acid
CID 50767116
4-[butyl(ethyl)amino]-3-[(4-methoxyphenyl)sulfonylamino]benzoic acid
CID 50767103
4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl-methylamino]-3-[(4-methoxyphenyl)sulfonylamino]benzoic acid
CID 50767192
4-[benzyl(methyl)amino]-3-[(5-fluoro-2-methylphenyl)sulfonylamino]benzoic acid
CID 50767070
4-[benzyl(ethyl)amino]-3-[(3-chloro-4-methoxyphenyl)sulfonylamino]benzoic acid
CID 50766869
3-[(4-acetylphenyl)sulfonylamino]-4-[benzyl(butyl)amino]benzoic acid
CID 46292415
4-(4-ethylpiperazin-1-yl)-3-[(4-methoxyphenyl)sulfonylamino]benzoic acid
CID 46291791
4-(diethylamino)-3-[(4-ethylphenyl)sulfonylamino]benzoic acid
CID 50766989
N-benzyl-4-[(4-methoxyphenyl)sulfonylamino]-N-methylbenzenesulfonamide
CID 1025614
4-(diethylamino)-3-[(4-methylphenyl)sulfonylamino]benzoic acid
CID 50767053
4-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]benzoic acid
CID 100553172
2-benzyl-3-[(4-methoxyphenyl)sulfonylamino]benzoic acid
CID 70053519

Frequently Asked Questions

What is the IUPAC name of 4-[benzyl(methyl)amino]-3-[(4-methoxyphenyl)sulfonylamino]benzoic acid?
The IUPAC name of 4-[benzyl(methyl)amino]-3-[(4-methoxyphenyl)sulfonylamino]benzoic acid (CID 50766845) is 4-[benzyl(methyl)amino]-3-[(4-methoxyphenyl)sulfonylamino]benzoic acid.
What is the SMILES notation for 4-[benzyl(methyl)amino]-3-[(4-methoxyphenyl)sulfonylamino]benzoic acid?
The canonical SMILES for 4-[benzyl(methyl)amino]-3-[(4-methoxyphenyl)sulfonylamino]benzoic acid is COc1ccc(S(=O)(=O)Nc2cc(C(=O)O)ccc2N(C)Cc2ccccc2)cc1.
What is the InChIKey of 4-[benzyl(methyl)amino]-3-[(4-methoxyphenyl)sulfonylamino]benzoic acid?
The InChIKey is QZVJWXNLWXRTPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O5S/c1-24(15-16-6-4-3-5-7-16)21-13-8-17(22(25)26)14-20(21)23-30(27,28)19-11-9-18(29-2)10-12-19/h3-14,23H,15H2,1-2H3,(H,25,26).
What are the key properties of 4-[benzyl(methyl)amino]-3-[(4-methoxyphenyl)sulfonylamino]benzoic acid?
4-[benzyl(methyl)amino]-3-[(4-methoxyphenyl)sulfonylamino]benzoic acid has a molecular weight of 426.49 g/mol, XLogP of 3.83, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[benzyl(methyl)amino]-3-[(4-methoxyphenyl)sulfonylamino]benzoic acid is sourced from PubChem (CID 50766845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).