3-[[3-[(2-methylphenyl)carbamoyl]phenyl]sulfonylamino]benzoic acid

C21H18N2O5S — CID 1069255

IUPAC3-[[3-[(2-methylphenyl)carbamoyl]phenyl]sulfonylamino]benzoic acid
SMILESCc1ccccc1NC(=O)c1cccc(S(=O)(=O)Nc2cccc(C(=O)O)c2)c1
InChIInChI=1S/C21H18N2O5S/c1-14-6-2-3-11-19(14)22-20(24)15-7-5-10-18(13-15)29(27,28)23-17-9-4-8-16(12-17)21(25)26/h2-13,23H,1H3,(H,22,24)(H,25,26)
InChIKeyVJJAHPPYVAQPER-UHFFFAOYSA-N
MW410.45 g/mol
LogP3.75
Rot. Bonds6

About 3-[[3-[(2-methylphenyl)carbamoyl]phenyl]sulfonylamino]benzoic acid

3-[[3-[(2-methylphenyl)carbamoyl]phenyl]sulfonylamino]benzoic acid (PubChem CID 1069255) has the molecular formula C21H18N2O5S and a molecular weight of 410.45 g/mol. Its IUPAC name is 3-[[3-[(2-methylphenyl)carbamoyl]phenyl]sulfonylamino]benzoic acid.

Molecular Properties

Compound Name3-[[3-[(2-methylphenyl)carbamoyl]phenyl]sulfonylamino]benzoic acid
PubChem CID1069255
Molecular FormulaC21H18N2O5S
Molecular Weight410.45 g/mol
Exact Mass410.09
IUPAC Name3-[[3-[(2-methylphenyl)carbamoyl]phenyl]sulfonylamino]benzoic acid
SMILESCc1ccccc1NC(=O)c1cccc(S(=O)(=O)Nc2cccc(C(=O)O)c2)c1
InChIInChI=1S/C21H18N2O5S/c1-14-6-2-3-11-19(14)22-20(24)15-7-5-10-18(13-15)29(27,28)23-17-9-4-8-16(12-17)21(25)26/h2-13,23H,1H3,(H,22,24)(H,25,26)
InChIKeyVJJAHPPYVAQPER-UHFFFAOYSA-N
XLogP3.75
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-[[3-[(2-methylphenyl)carbamoyl]phenyl]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

Phthalylsulfacetamide
CID 8574
2-(((3-(3,4-dihydroisoquinolin-2(1H)-ylsulfonyl)phenyl)carbonyl)amino)benzoic acid
CID 24941254
2-Hydroxy-6-[(3-methylphenyl)sulfamoyl]quinoline-4-carboxylic acid
CID 2396440
3-(Allyl-Phenyl-Sulfamoyl)-Benzoic Acid
CID 2386003
3-[Benzyl(phenyl)sulfamoyl]benzoic acid
CID 2389222
2-({3-[(4-Bromophenyl)sulfamoyl]-4-Methylbenzoyl}amino)benzoic Acid
CID 2876107
2-(3,5-Dimethylpiperidino)-5-[(phenylsulfonyl)amino]benzoic acid
CID 2804709
2-{[3-(2-Toluidinocarbonyl)anilino]carbonyl}benzoic acid
CID 1070509
Besunide
CID 37386
3-[Butyl(phenyl)sulfamoyl]benzoic acid
CID 2329095
3-{Benzyl[3-(trifluoromethyl)phenyl]sulfamoyl}benzoic acid
CID 2357158
3-Benzenesulfonamidobenzoic acid
CID 792201

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[(2-methylphenyl)carbamoyl]phenyl]sulfonylamino]benzoic acid?
The IUPAC name of 3-[[3-[(2-methylphenyl)carbamoyl]phenyl]sulfonylamino]benzoic acid (CID 1069255) is 3-[[3-[(2-methylphenyl)carbamoyl]phenyl]sulfonylamino]benzoic acid.
What is the SMILES notation for 3-[[3-[(2-methylphenyl)carbamoyl]phenyl]sulfonylamino]benzoic acid?
The canonical SMILES for 3-[[3-[(2-methylphenyl)carbamoyl]phenyl]sulfonylamino]benzoic acid is Cc1ccccc1NC(=O)c1cccc(S(=O)(=O)Nc2cccc(C(=O)O)c2)c1.
What is the InChIKey of 3-[[3-[(2-methylphenyl)carbamoyl]phenyl]sulfonylamino]benzoic acid?
The InChIKey is VJJAHPPYVAQPER-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O5S/c1-14-6-2-3-11-19(14)22-20(24)15-7-5-10-18(13-15)29(27,28)23-17-9-4-8-16(12-17)21(25)26/h2-13,23H,1H3,(H,22,24)(H,25,26).
What are the key properties of 3-[[3-[(2-methylphenyl)carbamoyl]phenyl]sulfonylamino]benzoic acid?
3-[[3-[(2-methylphenyl)carbamoyl]phenyl]sulfonylamino]benzoic acid has a molecular weight of 410.45 g/mol, XLogP of 3.75, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[(2-methylphenyl)carbamoyl]phenyl]sulfonylamino]benzoic acid is sourced from PubChem (CID 1069255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).