6-(azepan-1-ylsulfonyl)-1H-benzimidazole

C13H17N3O2S — CID 110759998

IUPAC6-(azepan-1-ylsulfonyl)-1H-benzimidazole
SMILESO=S(=O)(c1ccc2nc[nH]c2c1)N1CCCCCC1
InChIInChI=1S/C13H17N3O2S/c17-19(18,16-7-3-1-2-4-8-16)11-5-6-12-13(9-11)15-10-14-12/h5-6,9-10H,1-4,7-8H2,(H,14,15)
InChIKeyICNKLVKULLDJJX-UHFFFAOYSA-N
MW279.36 g/mol
LogP2.13
Rot. Bonds2

About 6-(azepan-1-ylsulfonyl)-1H-benzimidazole

6-(azepan-1-ylsulfonyl)-1H-benzimidazole (PubChem CID 110759998) has the molecular formula C13H17N3O2S and a molecular weight of 279.36 g/mol. Its IUPAC name is 6-(azepan-1-ylsulfonyl)-1H-benzimidazole.

Molecular Properties

Compound Name6-(azepan-1-ylsulfonyl)-1H-benzimidazole
PubChem CID110759998
Molecular FormulaC13H17N3O2S
Molecular Weight279.36 g/mol
Exact Mass279.10
IUPAC Name6-(azepan-1-ylsulfonyl)-1H-benzimidazole
SMILESO=S(=O)(c1ccc2nc[nH]c2c1)N1CCCCCC1
InChIInChI=1S/C13H17N3O2S/c17-19(18,16-7-3-1-2-4-8-16)11-5-6-12-13(9-11)15-10-14-12/h5-6,9-10H,1-4,7-8H2,(H,14,15)
InChIKeyICNKLVKULLDJJX-UHFFFAOYSA-N
XLogP2.13
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 6-(azepan-1-ylsulfonyl)-1H-benzimidazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-(3H-benzimidazol-5-ylsulfonyl)piperazin-1-yl]-cyclopropylmethanone
CID 110817576
1-[4-(3H-benzimidazol-5-ylsulfonyl)piperazin-1-yl]-2-methylpropan-1-one
CID 110817512
6-(4-piperidin-1-ylsulfonylphenyl)-1H-imidazo[4,5-b]pyridine
CID 91598920
2-[(2S)-4-(3H-benzimidazol-5-ylsulfonyl)morpholin-2-yl]ethanamine
CID 125437790
potassium;3H-benzimidazole-5-sulfonic acid;hydride
CID 173083213
N-[(4-piperidin-1-ylsulfonylphenyl)methyl]-3H-benzimidazole-5-carboxamide;N-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1,3-benzothiazole-6-carboxamide
CID 160855051
3H-benzimidazol-5-yl-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]methanone
CID 26866142
6-[4-(azetidin-1-ylsulfonyl)phenyl]-1H-imidazo[4,5-b]pyridine
CID 91214113
5-pyrrolidin-1-ylsulfonyl-3H-1,3-benzoxazol-2-one
CID 110760633
N-piperidin-1-yl-3H-benzimidazole-5-carboxamide
CID 69436503
amino 3H-benzimidazole-5-sulfonate
CID 57129072
N,N-dimethyl-3H-benzimidazole-5-sulfonamide
CID 68763718

Frequently Asked Questions

What is the IUPAC name of 6-(azepan-1-ylsulfonyl)-1H-benzimidazole?
The IUPAC name of 6-(azepan-1-ylsulfonyl)-1H-benzimidazole (CID 110759998) is 6-(azepan-1-ylsulfonyl)-1H-benzimidazole.
What is the SMILES notation for 6-(azepan-1-ylsulfonyl)-1H-benzimidazole?
The canonical SMILES for 6-(azepan-1-ylsulfonyl)-1H-benzimidazole is O=S(=O)(c1ccc2nc[nH]c2c1)N1CCCCCC1.
What is the InChIKey of 6-(azepan-1-ylsulfonyl)-1H-benzimidazole?
The InChIKey is ICNKLVKULLDJJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S/c17-19(18,16-7-3-1-2-4-8-16)11-5-6-12-13(9-11)15-10-14-12/h5-6,9-10H,1-4,7-8H2,(H,14,15).
What are the key properties of 6-(azepan-1-ylsulfonyl)-1H-benzimidazole?
6-(azepan-1-ylsulfonyl)-1H-benzimidazole has a molecular weight of 279.36 g/mol, XLogP of 2.13, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(azepan-1-ylsulfonyl)-1H-benzimidazole is sourced from PubChem (CID 110759998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).