5-(azepan-1-ylsulfonyl)-1-methylbenzimidazole

C14H19N3O2S — CID 110760298

IUPAC5-(azepan-1-ylsulfonyl)-1-methylbenzimidazole
SMILESCn1cnc2cc(S(=O)(=O)N3CCCCCC3)ccc21
InChIInChI=1S/C14H19N3O2S/c1-16-11-15-13-10-12(6-7-14(13)16)20(18,19)17-8-4-2-3-5-9-17/h6-7,10-11H,2-5,8-9H2,1H3
InChIKeyULMAWVSIAYQCTK-UHFFFAOYSA-N
MW293.39 g/mol
LogP2.14
Rot. Bonds2

About 5-(azepan-1-ylsulfonyl)-1-methylbenzimidazole

5-(azepan-1-ylsulfonyl)-1-methylbenzimidazole (PubChem CID 110760298) has the molecular formula C14H19N3O2S and a molecular weight of 293.39 g/mol. Its IUPAC name is 5-(azepan-1-ylsulfonyl)-1-methylbenzimidazole.

Molecular Properties

Compound Name5-(azepan-1-ylsulfonyl)-1-methylbenzimidazole
PubChem CID110760298
Molecular FormulaC14H19N3O2S
Molecular Weight293.39 g/mol
Exact Mass293.12
IUPAC Name5-(azepan-1-ylsulfonyl)-1-methylbenzimidazole
SMILESCn1cnc2cc(S(=O)(=O)N3CCCCCC3)ccc21
InChIInChI=1S/C14H19N3O2S/c1-16-11-15-13-10-12(6-7-14(13)16)20(18,19)17-8-4-2-3-5-9-17/h6-7,10-11H,2-5,8-9H2,1H3
InChIKeyULMAWVSIAYQCTK-UHFFFAOYSA-N
XLogP2.14
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(1-methylbenzimidazol-5-yl)sulfonyl-1,4-diazepan-1-yl]ethanone
CID 110796418
2-methyl-1-[4-(1-methylbenzimidazol-5-yl)sulfonyl-1,4-diazepan-1-yl]propan-1-one
CID 110796978
methyl 4-(1-methylbenzimidazol-5-yl)sulfonylpiperazine-1-carboxylate
CID 110818613
2-(1-methylbenzimidazol-5-yl)sulfonyl-3,4-dihydro-1H-isoquinoline
CID 110760272
ethyl 4-(1-methylbenzimidazol-5-yl)sulfonylpiperazine-1-carboxylate
CID 110818643
[4-(1-methylbenzimidazol-5-yl)sulfonylpiperazin-1-yl]-(1H-pyrrol-2-yl)methanone
CID 110805478
5,6-dimethyl-1-(4-piperidin-1-ylsulfonylphenyl)sulfonylbenzimidazole
CID 1459456
N-cyclopentyl-1-methylbenzimidazole-5-sulfonamide
CID 110760236
3-(5-pyrrolidin-1-ylsulfonylbenzimidazol-1-yl)-N-(1,3-thiazol-2-yl)propanamide
CID 50777025
N-(3-methoxypropyl)-3-(5-piperidin-1-ylsulfonylbenzimidazol-1-yl)propanamide
CID 53064294
2-(1-methylbenzimidazol-5-yl)sulfonylethanamine
CID 116853429
ethyl 1-[3-(5-piperidin-1-ylsulfonylbenzimidazol-1-yl)propanoyl]piperidine-4-carboxylate
CID 53026908

Frequently Asked Questions

What is the IUPAC name of 5-(azepan-1-ylsulfonyl)-1-methylbenzimidazole?
The IUPAC name of 5-(azepan-1-ylsulfonyl)-1-methylbenzimidazole (CID 110760298) is 5-(azepan-1-ylsulfonyl)-1-methylbenzimidazole.
What is the SMILES notation for 5-(azepan-1-ylsulfonyl)-1-methylbenzimidazole?
The canonical SMILES for 5-(azepan-1-ylsulfonyl)-1-methylbenzimidazole is Cn1cnc2cc(S(=O)(=O)N3CCCCCC3)ccc21.
What is the InChIKey of 5-(azepan-1-ylsulfonyl)-1-methylbenzimidazole?
The InChIKey is ULMAWVSIAYQCTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2S/c1-16-11-15-13-10-12(6-7-14(13)16)20(18,19)17-8-4-2-3-5-9-17/h6-7,10-11H,2-5,8-9H2,1H3.
What are the key properties of 5-(azepan-1-ylsulfonyl)-1-methylbenzimidazole?
5-(azepan-1-ylsulfonyl)-1-methylbenzimidazole has a molecular weight of 293.39 g/mol, XLogP of 2.14, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azepan-1-ylsulfonyl)-1-methylbenzimidazole is sourced from PubChem (CID 110760298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).