4-cyano-N-[1-(1H-imidazol-2-yl)ethyl]-2-methylbenzenesulfonamide

C13H14N4O2S — CID 106997384

IUPAC4-cyano-N-[1-(1H-imidazol-2-yl)ethyl]-2-methylbenzenesulfonamide
SMILESCc1cc(C#N)ccc1S(=O)(=O)NC(C)c1ncc[nH]1
InChIInChI=1S/C13H14N4O2S/c1-9-7-11(8-14)3-4-12(9)20(18,19)17-10(2)13-15-5-6-16-13/h3-7,10,17H,1-2H3,(H,15,16)
InChIKeyISLFVNFUYFMNPG-UHFFFAOYSA-N
MW290.35 g/mol
LogP1.63
Rot. Bonds4

About 4-cyano-N-[1-(1H-imidazol-2-yl)ethyl]-2-methylbenzenesulfonamide

4-cyano-N-[1-(1H-imidazol-2-yl)ethyl]-2-methylbenzenesulfonamide (PubChem CID 106997384) has the molecular formula C13H14N4O2S and a molecular weight of 290.35 g/mol. Its IUPAC name is 4-cyano-N-[1-(1H-imidazol-2-yl)ethyl]-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-cyano-N-[1-(1H-imidazol-2-yl)ethyl]-2-methylbenzenesulfonamide
PubChem CID106997384
Molecular FormulaC13H14N4O2S
Molecular Weight290.35 g/mol
Exact Mass290.08
IUPAC Name4-cyano-N-[1-(1H-imidazol-2-yl)ethyl]-2-methylbenzenesulfonamide
SMILESCc1cc(C#N)ccc1S(=O)(=O)NC(C)c1ncc[nH]1
InChIInChI=1S/C13H14N4O2S/c1-9-7-11(8-14)3-4-12(9)20(18,19)17-10(2)13-15-5-6-16-13/h3-7,10,17H,1-2H3,(H,15,16)
InChIKeyISLFVNFUYFMNPG-UHFFFAOYSA-N
XLogP1.63
TPSA98.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.35
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-amino-4-bromo-N-[1-(1H-imidazol-2-yl)ethyl]-2-methylbenzenesulfonamide
CID 114626241
N-[1-(1H-imidazol-2-yl)ethyl]-2-methyl-5-(methylaminomethyl)benzenesulfonamide
CID 106084997
N-[(2S)-1-amino-4-methylpentan-2-yl]-4-cyano-2-methylbenzenesulfonamide
CID 97238595
2-[(4-cyano-2-methylphenyl)sulfonylamino]-4-methylpentanoic acid
CID 103862730
(2S)-2-[(4-cyano-2-methylphenyl)sulfonylamino]-4-methylpentanoic acid
CID 103862630
N-[1-(1H-imidazol-2-yl)ethyl]-2-(methylaminomethyl)thiophene-3-sulfonamide
CID 106085042
N-[1-(1H-imidazol-2-yl)ethyl]-3-(methylaminomethyl)benzenesulfonamide
CID 106084964
3-[(4-cyano-2-methylphenyl)sulfonylamino]-4-methylpentanoic acid
CID 104936327
methyl 2-[(4-cyano-2-methylphenyl)sulfonylamino]-3-hydroxypropanoate
CID 103916486
3-(aminomethyl)-2,4-difluoro-N-[1-(1H-imidazol-2-yl)ethyl]benzenesulfonamide
CID 106085041
N-[1-(1H-imidazol-2-yl)ethyl]-4-methyl-5-(methylaminomethyl)thiophene-2-sulfonamide
CID 106085006
4-cyano-N-(2-hydroxy-6-methylphenyl)-2-methylbenzenesulfonamide
CID 103930776

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[1-(1H-imidazol-2-yl)ethyl]-2-methylbenzenesulfonamide?
The IUPAC name of 4-cyano-N-[1-(1H-imidazol-2-yl)ethyl]-2-methylbenzenesulfonamide (CID 106997384) is 4-cyano-N-[1-(1H-imidazol-2-yl)ethyl]-2-methylbenzenesulfonamide.
What is the SMILES notation for 4-cyano-N-[1-(1H-imidazol-2-yl)ethyl]-2-methylbenzenesulfonamide?
The canonical SMILES for 4-cyano-N-[1-(1H-imidazol-2-yl)ethyl]-2-methylbenzenesulfonamide is Cc1cc(C#N)ccc1S(=O)(=O)NC(C)c1ncc[nH]1.
What is the InChIKey of 4-cyano-N-[1-(1H-imidazol-2-yl)ethyl]-2-methylbenzenesulfonamide?
The InChIKey is ISLFVNFUYFMNPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O2S/c1-9-7-11(8-14)3-4-12(9)20(18,19)17-10(2)13-15-5-6-16-13/h3-7,10,17H,1-2H3,(H,15,16).
What are the key properties of 4-cyano-N-[1-(1H-imidazol-2-yl)ethyl]-2-methylbenzenesulfonamide?
4-cyano-N-[1-(1H-imidazol-2-yl)ethyl]-2-methylbenzenesulfonamide has a molecular weight of 290.35 g/mol, XLogP of 1.63, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[1-(1H-imidazol-2-yl)ethyl]-2-methylbenzenesulfonamide is sourced from PubChem (CID 106997384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).