N-[3-(benzimidazol-1-yl)propyl]-4-methylsulfonylbenzamide

C18H19N3O3S — CID 51221971

IUPACN-[3-(benzimidazol-1-yl)propyl]-4-methylsulfonylbenzamide
SMILESCS(=O)(=O)c1ccc(C(=O)NCCCn2cnc3ccccc32)cc1
InChIInChI=1S/C18H19N3O3S/c1-25(23,24)15-9-7-14(8-10-15)18(22)19-11-4-12-21-13-20-16-5-2-3-6-17(16)21/h2-3,5-10,13H,4,11-12H2,1H3,(H,19,22)
InChIKeyGSJWUVGMUUKULI-UHFFFAOYSA-N
MW357.44 g/mol
LogP2.26
Rot. Bonds6

About N-[3-(benzimidazol-1-yl)propyl]-4-methylsulfonylbenzamide

N-[3-(benzimidazol-1-yl)propyl]-4-methylsulfonylbenzamide (PubChem CID 51221971) has the molecular formula C18H19N3O3S and a molecular weight of 357.44 g/mol. Its IUPAC name is N-[3-(benzimidazol-1-yl)propyl]-4-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-[3-(benzimidazol-1-yl)propyl]-4-methylsulfonylbenzamide
PubChem CID51221971
Molecular FormulaC18H19N3O3S
Molecular Weight357.44 g/mol
Exact Mass357.11
IUPAC NameN-[3-(benzimidazol-1-yl)propyl]-4-methylsulfonylbenzamide
SMILESCS(=O)(=O)c1ccc(C(=O)NCCCn2cnc3ccccc32)cc1
InChIInChI=1S/C18H19N3O3S/c1-25(23,24)15-9-7-14(8-10-15)18(22)19-11-4-12-21-13-20-16-5-2-3-6-17(16)21/h2-3,5-10,13H,4,11-12H2,1H3,(H,19,22)
InChIKeyGSJWUVGMUUKULI-UHFFFAOYSA-N
XLogP2.26
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.44
LogP ≤ 52.26
H-Bond Donors ≤ 51
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-(benzimidazol-1-yl)propyl]-4-ethoxybenzamide
CID 17499528
N-[3-(benzimidazol-1-yl)propyl]-4-[(4-fluorophenyl)sulfamoyl]benzamide
CID 55407936
4-(acetamidomethyl)-N-[3-(benzimidazol-1-yl)propyl]benzamide
CID 17486518
N-[3-(benzimidazol-1-yl)propyl]-3-(methoxymethyl)benzamide
CID 51222006
N-[3-(benzimidazol-1-yl)propyl]-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 51222022
N-[3-(benzimidazol-1-yl)propyl]-3-bromo-4-methoxybenzamide
CID 40718918
N-[3-(benzimidazol-1-yl)propyl]-2,6-difluorobenzamide
CID 86912487
N-[3-(benzimidazol-1-yl)propyl]-2,2-dimethylpropanamide
CID 47127030
N-[3-(benzimidazol-1-yl)propyl]-2-[(4-fluorophenyl)sulfonylamino]benzamide
CID 17419797
N-[2-[3-(benzimidazol-1-yl)propylamino]-2-oxoethyl]-3-methylbenzamide
CID 51221897
2-amino-N-[3-(benzimidazol-1-yl)propyl]-3-methylbutanamide
CID 61247629
N-[3-(benzimidazol-1-yl)propyl]-4-chlorobutanamide
CID 63308679

Frequently Asked Questions

What is the IUPAC name of N-[3-(benzimidazol-1-yl)propyl]-4-methylsulfonylbenzamide?
The IUPAC name of N-[3-(benzimidazol-1-yl)propyl]-4-methylsulfonylbenzamide (CID 51221971) is N-[3-(benzimidazol-1-yl)propyl]-4-methylsulfonylbenzamide.
What is the SMILES notation for N-[3-(benzimidazol-1-yl)propyl]-4-methylsulfonylbenzamide?
The canonical SMILES for N-[3-(benzimidazol-1-yl)propyl]-4-methylsulfonylbenzamide is CS(=O)(=O)c1ccc(C(=O)NCCCn2cnc3ccccc32)cc1.
What is the InChIKey of N-[3-(benzimidazol-1-yl)propyl]-4-methylsulfonylbenzamide?
The InChIKey is GSJWUVGMUUKULI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O3S/c1-25(23,24)15-9-7-14(8-10-15)18(22)19-11-4-12-21-13-20-16-5-2-3-6-17(16)21/h2-3,5-10,13H,4,11-12H2,1H3,(H,19,22).
What are the key properties of N-[3-(benzimidazol-1-yl)propyl]-4-methylsulfonylbenzamide?
N-[3-(benzimidazol-1-yl)propyl]-4-methylsulfonylbenzamide has a molecular weight of 357.44 g/mol, XLogP of 2.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(benzimidazol-1-yl)propyl]-4-methylsulfonylbenzamide is sourced from PubChem (CID 51221971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).