3-[3-(1H-benzimidazol-2-yl)propylsulfamoyl]-4,5-dimethylbenzoic acid

C19H21N3O4S — CID 25351513

IUPAC3-[3-(1H-benzimidazol-2-yl)propylsulfamoyl]-4,5-dimethylbenzoic acid
SMILESCc1cc(C(=O)O)cc(S(=O)(=O)NCCCc2nc3ccccc3[nH]2)c1C
InChIInChI=1S/C19H21N3O4S/c1-12-10-14(19(23)24)11-17(13(12)2)27(25,26)20-9-5-8-18-21-15-6-3-4-7-16(15)22-18/h3-4,6-7,10-11,20H,5,8-9H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyOOOIWPQFQRRKOK-UHFFFAOYSA-N
MW387.46 g/mol
LogP2.79
Rot. Bonds7

About 3-[3-(1H-benzimidazol-2-yl)propylsulfamoyl]-4,5-dimethylbenzoic acid

3-[3-(1H-benzimidazol-2-yl)propylsulfamoyl]-4,5-dimethylbenzoic acid (PubChem CID 25351513) has the molecular formula C19H21N3O4S and a molecular weight of 387.46 g/mol. Its IUPAC name is 3-[3-(1H-benzimidazol-2-yl)propylsulfamoyl]-4,5-dimethylbenzoic acid.

Molecular Properties

Compound Name3-[3-(1H-benzimidazol-2-yl)propylsulfamoyl]-4,5-dimethylbenzoic acid
PubChem CID25351513
Molecular FormulaC19H21N3O4S
Molecular Weight387.46 g/mol
Exact Mass387.13
IUPAC Name3-[3-(1H-benzimidazol-2-yl)propylsulfamoyl]-4,5-dimethylbenzoic acid
SMILESCc1cc(C(=O)O)cc(S(=O)(=O)NCCCc2nc3ccccc3[nH]2)c1C
InChIInChI=1S/C19H21N3O4S/c1-12-10-14(19(23)24)11-17(13(12)2)27(25,26)20-9-5-8-18-21-15-6-3-4-7-16(15)22-18/h3-4,6-7,10-11,20H,5,8-9H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyOOOIWPQFQRRKOK-UHFFFAOYSA-N
XLogP2.79
TPSA112.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(1H-benzimidazol-2-yl)ethyl]-2-cyanobenzenesulfonamide
CID 110711939
N-[2-(1H-benzimidazol-2-yl)ethyl]-2-[(3,4-dimethylphenyl)sulfonylamino]acetamide
CID 146024065
N-(1H-benzimidazol-2-ylmethyl)-3-(dimethylsulfamoyl)-4,5-dimethylbenzamide
CID 51191763
N-[3-(1H-benzimidazol-2-yl)propyl]-3-(ethylsulfamoyl)benzamide
CID 30359896
N-[3-(1H-benzimidazol-2-yl)propyl]-4-methylbenzamide
CID 134032779
N-[2-(1H-benzimidazol-2-yl)ethyl]-1-(2-methylphenyl)methanesulfonamide
CID 110711922
N-[3-(1H-benzimidazol-2-yl)propyl]-5-methyl-2H-triazole-4-carboxamide
CID 122564722
N-(1H-benzimidazol-2-ylmethyl)-2-methylbenzenesulfonamide
CID 79013941
N-[3-(1H-benzimidazol-2-yl)propyl]-2-methylpropanamide
CID 2140210
methyl 2-[2-(1H-benzimidazol-2-yl)ethylsulfamoyl]acetate
CID 61456840
N-[2-(1H-benzimidazol-2-yl)ethyl]-3-(cyclopentylsulfamoyl)-4-methylbenzamide
CID 154840886
N-[3-(1H-benzimidazol-2-yl)propyl]-4-(prop-2-ynylsulfamoyl)benzamide
CID 17438166

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1H-benzimidazol-2-yl)propylsulfamoyl]-4,5-dimethylbenzoic acid?
The IUPAC name of 3-[3-(1H-benzimidazol-2-yl)propylsulfamoyl]-4,5-dimethylbenzoic acid (CID 25351513) is 3-[3-(1H-benzimidazol-2-yl)propylsulfamoyl]-4,5-dimethylbenzoic acid.
What is the SMILES notation for 3-[3-(1H-benzimidazol-2-yl)propylsulfamoyl]-4,5-dimethylbenzoic acid?
The canonical SMILES for 3-[3-(1H-benzimidazol-2-yl)propylsulfamoyl]-4,5-dimethylbenzoic acid is Cc1cc(C(=O)O)cc(S(=O)(=O)NCCCc2nc3ccccc3[nH]2)c1C.
What is the InChIKey of 3-[3-(1H-benzimidazol-2-yl)propylsulfamoyl]-4,5-dimethylbenzoic acid?
The InChIKey is OOOIWPQFQRRKOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O4S/c1-12-10-14(19(23)24)11-17(13(12)2)27(25,26)20-9-5-8-18-21-15-6-3-4-7-16(15)22-18/h3-4,6-7,10-11,20H,5,8-9H2,1-2H3,(H,21,22)(H,23,24).
What are the key properties of 3-[3-(1H-benzimidazol-2-yl)propylsulfamoyl]-4,5-dimethylbenzoic acid?
3-[3-(1H-benzimidazol-2-yl)propylsulfamoyl]-4,5-dimethylbenzoic acid has a molecular weight of 387.46 g/mol, XLogP of 2.79, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1H-benzimidazol-2-yl)propylsulfamoyl]-4,5-dimethylbenzoic acid is sourced from PubChem (CID 25351513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).