5-(cyanomethyl)-1H-benzimidazole-4-sulfonyl chloride

C9H6ClN3O2S — CID 131295997

IUPAC5-(cyanomethyl)-1H-benzimidazole-4-sulfonyl chloride
SMILESN#CCc1ccc2[nH]cnc2c1S(=O)(=O)Cl
InChIInChI=1S/C9H6ClN3O2S/c10-16(14,15)9-6(3-4-11)1-2-7-8(9)13-5-12-7/h1-2,5H,3H2,(H,12,13)
InChIKeyUTGGLIULOOESKU-UHFFFAOYSA-N
MW255.69 g/mol
LogP1.56
Rot. Bonds2

About 5-(cyanomethyl)-1H-benzimidazole-4-sulfonyl chloride

5-(cyanomethyl)-1H-benzimidazole-4-sulfonyl chloride (PubChem CID 131295997) has the molecular formula C9H6ClN3O2S and a molecular weight of 255.69 g/mol. Its IUPAC name is 5-(cyanomethyl)-1H-benzimidazole-4-sulfonyl chloride.

Molecular Properties

Compound Name5-(cyanomethyl)-1H-benzimidazole-4-sulfonyl chloride
PubChem CID131295997
Molecular FormulaC9H6ClN3O2S
Molecular Weight255.69 g/mol
Exact Mass254.99
IUPAC Name5-(cyanomethyl)-1H-benzimidazole-4-sulfonyl chloride
SMILESN#CCc1ccc2[nH]cnc2c1S(=O)(=O)Cl
InChIInChI=1S/C9H6ClN3O2S/c10-16(14,15)9-6(3-4-11)1-2-7-8(9)13-5-12-7/h1-2,5H,3H2,(H,12,13)
InChIKeyUTGGLIULOOESKU-UHFFFAOYSA-N
XLogP1.56
TPSA86.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.69
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-nitro-1H-benzimidazole-4-sulfonyl chloride
CID 131479443
5-chloro-1H-benzimidazole-4-carbonitrile
CID 129319161
5-(chloromethyl)-1H-benzimidazol-4-amine
CID 130970762
2-(4-bromo-1H-benzimidazol-5-yl)acetic acid
CID 130848920
2-(4-fluoro-1H-benzimidazol-5-yl)acetic acid
CID 130882212
4-(difluoromethoxy)-1H-benzimidazole-5-sulfonyl chloride
CID 131502091
2-(cyanomethyl)-5-methylbenzenesulfonyl chloride
CID 83271543
2-(1H-imidazo[4,5-b]pyridin-7-yl)acetonitrile
CID 84763973
4-chloro-5-iodo-1H-benzimidazole
CID 130951078
4-(1H-benzimidazol-4-yl)-3,4-dihydroxybutanenitrile
CID 171901123
(E)-3-[5-(hydroxymethyl)-1H-benzimidazol-4-yl]prop-2-enoic acid
CID 134613300
4-(chloromethyl)-1H-benzimidazol-5-ol
CID 131027126

Frequently Asked Questions

What is the IUPAC name of 5-(cyanomethyl)-1H-benzimidazole-4-sulfonyl chloride?
The IUPAC name of 5-(cyanomethyl)-1H-benzimidazole-4-sulfonyl chloride (CID 131295997) is 5-(cyanomethyl)-1H-benzimidazole-4-sulfonyl chloride.
What is the SMILES notation for 5-(cyanomethyl)-1H-benzimidazole-4-sulfonyl chloride?
The canonical SMILES for 5-(cyanomethyl)-1H-benzimidazole-4-sulfonyl chloride is N#CCc1ccc2[nH]cnc2c1S(=O)(=O)Cl.
What is the InChIKey of 5-(cyanomethyl)-1H-benzimidazole-4-sulfonyl chloride?
The InChIKey is UTGGLIULOOESKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClN3O2S/c10-16(14,15)9-6(3-4-11)1-2-7-8(9)13-5-12-7/h1-2,5H,3H2,(H,12,13).
What are the key properties of 5-(cyanomethyl)-1H-benzimidazole-4-sulfonyl chloride?
5-(cyanomethyl)-1H-benzimidazole-4-sulfonyl chloride has a molecular weight of 255.69 g/mol, XLogP of 1.56, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyanomethyl)-1H-benzimidazole-4-sulfonyl chloride is sourced from PubChem (CID 131295997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).