5-chloro-2-cyano-N-(1H-imidazol-2-ylmethyl)-N-methylbenzenesulfonamide

C12H11ClN4O2S — CID 64516881

IUPAC5-chloro-2-cyano-N-(1H-imidazol-2-ylmethyl)-N-methylbenzenesulfonamide
SMILESCN(Cc1ncc[nH]1)S(=O)(=O)c1cc(Cl)ccc1C#N
InChIInChI=1S/C12H11ClN4O2S/c1-17(8-12-15-4-5-16-12)20(18,19)11-6-10(13)3-2-9(11)7-14/h2-6H,8H2,1H3,(H,15,16)
InChIKeyXVLXHEPQPFWZCD-UHFFFAOYSA-N
MW310.77 g/mol
LogP1.76
Rot. Bonds4

About 5-chloro-2-cyano-N-(1H-imidazol-2-ylmethyl)-N-methylbenzenesulfonamide

5-chloro-2-cyano-N-(1H-imidazol-2-ylmethyl)-N-methylbenzenesulfonamide (PubChem CID 64516881) has the molecular formula C12H11ClN4O2S and a molecular weight of 310.77 g/mol. Its IUPAC name is 5-chloro-2-cyano-N-(1H-imidazol-2-ylmethyl)-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name5-chloro-2-cyano-N-(1H-imidazol-2-ylmethyl)-N-methylbenzenesulfonamide
PubChem CID64516881
Molecular FormulaC12H11ClN4O2S
Molecular Weight310.77 g/mol
Exact Mass310.03
IUPAC Name5-chloro-2-cyano-N-(1H-imidazol-2-ylmethyl)-N-methylbenzenesulfonamide
SMILESCN(Cc1ncc[nH]1)S(=O)(=O)c1cc(Cl)ccc1C#N
InChIInChI=1S/C12H11ClN4O2S/c1-17(8-12-15-4-5-16-12)20(18,19)11-6-10(13)3-2-9(11)7-14/h2-6H,8H2,1H3,(H,15,16)
InChIKeyXVLXHEPQPFWZCD-UHFFFAOYSA-N
XLogP1.76
TPSA89.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.77
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-cyano-N-(1H-imidazol-2-ylmethyl)-N-methylbenzenesulfonamide?
The IUPAC name of 5-chloro-2-cyano-N-(1H-imidazol-2-ylmethyl)-N-methylbenzenesulfonamide (CID 64516881) is 5-chloro-2-cyano-N-(1H-imidazol-2-ylmethyl)-N-methylbenzenesulfonamide.
What is the SMILES notation for 5-chloro-2-cyano-N-(1H-imidazol-2-ylmethyl)-N-methylbenzenesulfonamide?
The canonical SMILES for 5-chloro-2-cyano-N-(1H-imidazol-2-ylmethyl)-N-methylbenzenesulfonamide is CN(Cc1ncc[nH]1)S(=O)(=O)c1cc(Cl)ccc1C#N.
What is the InChIKey of 5-chloro-2-cyano-N-(1H-imidazol-2-ylmethyl)-N-methylbenzenesulfonamide?
The InChIKey is XVLXHEPQPFWZCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN4O2S/c1-17(8-12-15-4-5-16-12)20(18,19)11-6-10(13)3-2-9(11)7-14/h2-6H,8H2,1H3,(H,15,16).
What are the key properties of 5-chloro-2-cyano-N-(1H-imidazol-2-ylmethyl)-N-methylbenzenesulfonamide?
5-chloro-2-cyano-N-(1H-imidazol-2-ylmethyl)-N-methylbenzenesulfonamide has a molecular weight of 310.77 g/mol, XLogP of 1.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-cyano-N-(1H-imidazol-2-ylmethyl)-N-methylbenzenesulfonamide is sourced from PubChem (CID 64516881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).