2-(3-methylsulfonylanilino)-3H-benzimidazole-5-carboxylic acid

C15H13N3O4S — CID 82563075

IUPAC2-(3-methylsulfonylanilino)-3H-benzimidazole-5-carboxylic acid
SMILESCS(=O)(=O)c1cccc(Nc2nc3ccc(C(=O)O)cc3[nH]2)c1
InChIInChI=1S/C15H13N3O4S/c1-23(21,22)11-4-2-3-10(8-11)16-15-17-12-6-5-9(14(19)20)7-13(12)18-15/h2-8H,1H3,(H,19,20)(H2,16,17,18)
InChIKeyKXMVCEDWSJEMLD-UHFFFAOYSA-N
MW331.35 g/mol
LogP2.41
Rot. Bonds4

About 2-(3-methylsulfonylanilino)-3H-benzimidazole-5-carboxylic acid

2-(3-methylsulfonylanilino)-3H-benzimidazole-5-carboxylic acid (PubChem CID 82563075) has the molecular formula C15H13N3O4S and a molecular weight of 331.35 g/mol. Its IUPAC name is 2-(3-methylsulfonylanilino)-3H-benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(3-methylsulfonylanilino)-3H-benzimidazole-5-carboxylic acid
PubChem CID82563075
Molecular FormulaC15H13N3O4S
Molecular Weight331.35 g/mol
Exact Mass331.06
IUPAC Name2-(3-methylsulfonylanilino)-3H-benzimidazole-5-carboxylic acid
SMILESCS(=O)(=O)c1cccc(Nc2nc3ccc(C(=O)O)cc3[nH]2)c1
InChIInChI=1S/C15H13N3O4S/c1-23(21,22)11-4-2-3-10(8-11)16-15-17-12-6-5-9(14(19)20)7-13(12)18-15/h2-8H,1H3,(H,19,20)(H2,16,17,18)
InChIKeyKXMVCEDWSJEMLD-UHFFFAOYSA-N
XLogP2.41
TPSA112.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.35
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

6-methoxy-N-(3-methylsulfonylphenyl)-1H-benzimidazol-2-amine
CID 82562597
2-(4-tert-butylanilino)-3H-benzimidazole-5-carboxylic acid
CID 82563058
3-[(6-ethoxy-1H-benzimidazol-2-yl)amino]benzoic acid
CID 50878352
2-(2-bromoanilino)-3H-benzimidazole-5-carboxylic acid
CID 68520464
2-[5-carboxy-2-(methylamino)anilino]-3H-benzimidazole-5-carboxylic acid
CID 71243108
3-(4-methylsulfonylanilino)benzoic acid
CID 43453294
2-(1,3-thiazol-2-ylamino)-3H-benzimidazole-5-carboxylic acid
CID 87456745
2-(methoxycarbonylamino)-3H-benzimidazole-5-carboxylic acid
CID 13043986
4-(1H-benzimidazol-2-ylamino)benzoic acid
CID 10332480
3-[(5-cyano-6-methylsulfonyl-1H-benzimidazol-2-yl)amino]-N-hydroxybenzamide
CID 134459637
4-(1H-benzimidazol-2-ylamino)benzoic acid;bromomethane
CID 159345734
N-[3-[(6-chloro-1H-benzimidazol-2-yl)amino]phenyl]acetamide
CID 82562667

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylsulfonylanilino)-3H-benzimidazole-5-carboxylic acid?
The IUPAC name of 2-(3-methylsulfonylanilino)-3H-benzimidazole-5-carboxylic acid (CID 82563075) is 2-(3-methylsulfonylanilino)-3H-benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-(3-methylsulfonylanilino)-3H-benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-(3-methylsulfonylanilino)-3H-benzimidazole-5-carboxylic acid is CS(=O)(=O)c1cccc(Nc2nc3ccc(C(=O)O)cc3[nH]2)c1.
What is the InChIKey of 2-(3-methylsulfonylanilino)-3H-benzimidazole-5-carboxylic acid?
The InChIKey is KXMVCEDWSJEMLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O4S/c1-23(21,22)11-4-2-3-10(8-11)16-15-17-12-6-5-9(14(19)20)7-13(12)18-15/h2-8H,1H3,(H,19,20)(H2,16,17,18).
What are the key properties of 2-(3-methylsulfonylanilino)-3H-benzimidazole-5-carboxylic acid?
2-(3-methylsulfonylanilino)-3H-benzimidazole-5-carboxylic acid has a molecular weight of 331.35 g/mol, XLogP of 2.41, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylsulfonylanilino)-3H-benzimidazole-5-carboxylic acid is sourced from PubChem (CID 82563075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).