4-(2-methylphenyl)-2-[(3-sulfanylbenzoyl)amino]benzoic acid

C21H17NO3S — CID 91088822

IUPAC4-(2-methylphenyl)-2-[(3-sulfanylbenzoyl)amino]benzoic acid
SMILESCc1ccccc1-c1ccc(C(=O)O)c(NC(=O)c2cccc(S)c2)c1
InChIInChI=1S/C21H17NO3S/c1-13-5-2-3-8-17(13)14-9-10-18(21(24)25)19(12-14)22-20(23)15-6-4-7-16(26)11-15/h2-12,26H,1H3,(H,22,23)(H,24,25)
InChIKeyQAJBCSVJXUODRO-UHFFFAOYSA-N
MW363.44 g/mol
LogP4.90
Rot. Bonds4

About 4-(2-methylphenyl)-2-[(3-sulfanylbenzoyl)amino]benzoic acid

4-(2-methylphenyl)-2-[(3-sulfanylbenzoyl)amino]benzoic acid (PubChem CID 91088822) has the molecular formula C21H17NO3S and a molecular weight of 363.44 g/mol. Its IUPAC name is 4-(2-methylphenyl)-2-[(3-sulfanylbenzoyl)amino]benzoic acid.

Molecular Properties

Compound Name4-(2-methylphenyl)-2-[(3-sulfanylbenzoyl)amino]benzoic acid
PubChem CID91088822
Molecular FormulaC21H17NO3S
Molecular Weight363.44 g/mol
Exact Mass363.09
IUPAC Name4-(2-methylphenyl)-2-[(3-sulfanylbenzoyl)amino]benzoic acid
SMILESCc1ccccc1-c1ccc(C(=O)O)c(NC(=O)c2cccc(S)c2)c1
InChIInChI=1S/C21H17NO3S/c1-13-5-2-3-8-17(13)14-9-10-18(21(24)25)19(12-14)22-20(23)15-6-4-7-16(26)11-15/h2-12,26H,1H3,(H,22,23)(H,24,25)
InChIKeyQAJBCSVJXUODRO-UHFFFAOYSA-N
XLogP4.90
TPSA66.40 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 54.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-(2-methylquinolin-4-yl)-3-sulfanylbenzamide
CID 107020202
2-hydroxy-5-(2-methylphenyl)benzoic acid
CID 4192838
4-phenyl-2-[[3-(trifluoromethyl)benzoyl]amino]benzoic acid
CID 67344510
2-[(3-acetyloxybenzoyl)amino]-4-phenylbenzoic acid;ethane
CID 143240188
2-benzamido-4-(3,4-difluorophenyl)benzoic acid
CID 67342195
2-benzamido-4-(4-chloro-3-methoxyphenyl)benzoic acid
CID 174641958
2-[(3-methylpyridine-2-carbonyl)amino]-4-phenylbenzoic acid
CID 67343058
N-(2-ethyl-6-methylphenyl)-3-sulfanylbenzamide
CID 107019745
2-benzamido-4-(3-chloro-4-fluorophenyl)benzoic acid
CID 67341971
4-acetamido-N-[2-amino-5-(2-methylphenyl)phenyl]benzamide
CID 67289851
2-[(2-carboxybenzoyl)amino]-4-phenylbenzoic acid
CID 167346908
N-(3,5-dimethylphenyl)-3-sulfanylbenzamide
CID 107021223

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylphenyl)-2-[(3-sulfanylbenzoyl)amino]benzoic acid?
The IUPAC name of 4-(2-methylphenyl)-2-[(3-sulfanylbenzoyl)amino]benzoic acid (CID 91088822) is 4-(2-methylphenyl)-2-[(3-sulfanylbenzoyl)amino]benzoic acid.
What is the SMILES notation for 4-(2-methylphenyl)-2-[(3-sulfanylbenzoyl)amino]benzoic acid?
The canonical SMILES for 4-(2-methylphenyl)-2-[(3-sulfanylbenzoyl)amino]benzoic acid is Cc1ccccc1-c1ccc(C(=O)O)c(NC(=O)c2cccc(S)c2)c1.
What is the InChIKey of 4-(2-methylphenyl)-2-[(3-sulfanylbenzoyl)amino]benzoic acid?
The InChIKey is QAJBCSVJXUODRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO3S/c1-13-5-2-3-8-17(13)14-9-10-18(21(24)25)19(12-14)22-20(23)15-6-4-7-16(26)11-15/h2-12,26H,1H3,(H,22,23)(H,24,25).
What are the key properties of 4-(2-methylphenyl)-2-[(3-sulfanylbenzoyl)amino]benzoic acid?
4-(2-methylphenyl)-2-[(3-sulfanylbenzoyl)amino]benzoic acid has a molecular weight of 363.44 g/mol, XLogP of 4.90, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylphenyl)-2-[(3-sulfanylbenzoyl)amino]benzoic acid is sourced from PubChem (CID 91088822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).