1-[3-(methanesulfonamido)propyl]benzimidazole-5-carboxylic acid

C12H15N3O4S — CID 106339604

IUPAC1-[3-(methanesulfonamido)propyl]benzimidazole-5-carboxylic acid
SMILESCS(=O)(=O)NCCCn1cnc2cc(C(=O)O)ccc21
InChIInChI=1S/C12H15N3O4S/c1-20(18,19)14-5-2-6-15-8-13-10-7-9(12(16)17)3-4-11(10)15/h3-4,7-8,14H,2,5-6H2,1H3,(H,16,17)
InChIKeyAFNVSFLXOHHGNT-UHFFFAOYSA-N
MW297.34 g/mol
LogP0.67
Rot. Bonds6

About 1-[3-(methanesulfonamido)propyl]benzimidazole-5-carboxylic acid

1-[3-(methanesulfonamido)propyl]benzimidazole-5-carboxylic acid (PubChem CID 106339604) has the molecular formula C12H15N3O4S and a molecular weight of 297.34 g/mol. Its IUPAC name is 1-[3-(methanesulfonamido)propyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1-[3-(methanesulfonamido)propyl]benzimidazole-5-carboxylic acid
PubChem CID106339604
Molecular FormulaC12H15N3O4S
Molecular Weight297.34 g/mol
Exact Mass297.08
IUPAC Name1-[3-(methanesulfonamido)propyl]benzimidazole-5-carboxylic acid
SMILESCS(=O)(=O)NCCCn1cnc2cc(C(=O)O)ccc21
InChIInChI=1S/C12H15N3O4S/c1-20(18,19)14-5-2-6-15-8-13-10-7-9(12(16)17)3-4-11(10)15/h3-4,7-8,14H,2,5-6H2,1H3,(H,16,17)
InChIKeyAFNVSFLXOHHGNT-UHFFFAOYSA-N
XLogP0.67
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.34
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(5-aminobenzimidazol-1-yl)propyl]methanesulfonamide
CID 106338404
1-(3-aminopropyl)benzimidazole-5-carboxylic acid
CID 83413091
1-[2-(methylsulfamoyl)ethyl]benzimidazole-5-carboxylic acid
CID 106339626
1-(3-cyclopentylpropyl)benzimidazole-5-carboxylic acid
CID 106003508
1-[2-(methylamino)-2-oxoethyl]benzimidazole-5-carboxylic acid
CID 28524828
1-(2,2-dimethylbutyl)benzimidazole-5-carboxylic acid
CID 103463486
3-(5,5,5-trifluoropentyl)benzimidazole-5-carboxylic acid
CID 82790494
3-(5-methylhexyl)benzimidazole-5-carboxylic acid
CID 82790413
3-(7-methyloctyl)benzimidazole-5-carboxylic acid
CID 107817480
3-(2-methyl-2-methylsulfonylpropyl)benzimidazole-5-carboxylic acid
CID 82791415
1-[(5-methylthiophen-2-yl)methyl]benzimidazole-5-carboxylic acid
CID 62057395
N-[3-(benzimidazol-1-yl)propyl]-4-methylsulfonylbenzamide
CID 51221971

Frequently Asked Questions

What is the IUPAC name of 1-[3-(methanesulfonamido)propyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 1-[3-(methanesulfonamido)propyl]benzimidazole-5-carboxylic acid (CID 106339604) is 1-[3-(methanesulfonamido)propyl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 1-[3-(methanesulfonamido)propyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 1-[3-(methanesulfonamido)propyl]benzimidazole-5-carboxylic acid is CS(=O)(=O)NCCCn1cnc2cc(C(=O)O)ccc21.
What is the InChIKey of 1-[3-(methanesulfonamido)propyl]benzimidazole-5-carboxylic acid?
The InChIKey is AFNVSFLXOHHGNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O4S/c1-20(18,19)14-5-2-6-15-8-13-10-7-9(12(16)17)3-4-11(10)15/h3-4,7-8,14H,2,5-6H2,1H3,(H,16,17).
What are the key properties of 1-[3-(methanesulfonamido)propyl]benzimidazole-5-carboxylic acid?
1-[3-(methanesulfonamido)propyl]benzimidazole-5-carboxylic acid has a molecular weight of 297.34 g/mol, XLogP of 0.67, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(methanesulfonamido)propyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 106339604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).