5-cyano-2-methyl-N-[3-(2-methylimidazol-1-yl)propyl]benzenesulfonamide

C15H18N4O2S — CID 56790972

IUPAC5-cyano-2-methyl-N-[3-(2-methylimidazol-1-yl)propyl]benzenesulfonamide
SMILESCc1ccc(C#N)cc1S(=O)(=O)NCCCn1ccnc1C
InChIInChI=1S/C15H18N4O2S/c1-12-4-5-14(11-16)10-15(12)22(20,21)18-6-3-8-19-9-7-17-13(19)2/h4-5,7,9-10,18H,3,6,8H2,1-2H3
InChIKeyRKOMGJFDRCFVHJ-UHFFFAOYSA-N
MW318.40 g/mol
LogP1.74
Rot. Bonds6

About 5-cyano-2-methyl-N-[3-(2-methylimidazol-1-yl)propyl]benzenesulfonamide

5-cyano-2-methyl-N-[3-(2-methylimidazol-1-yl)propyl]benzenesulfonamide (PubChem CID 56790972) has the molecular formula C15H18N4O2S and a molecular weight of 318.40 g/mol. Its IUPAC name is 5-cyano-2-methyl-N-[3-(2-methylimidazol-1-yl)propyl]benzenesulfonamide.

Molecular Properties

Compound Name5-cyano-2-methyl-N-[3-(2-methylimidazol-1-yl)propyl]benzenesulfonamide
PubChem CID56790972
Molecular FormulaC15H18N4O2S
Molecular Weight318.40 g/mol
Exact Mass318.12
IUPAC Name5-cyano-2-methyl-N-[3-(2-methylimidazol-1-yl)propyl]benzenesulfonamide
SMILESCc1ccc(C#N)cc1S(=O)(=O)NCCCn1ccnc1C
InChIInChI=1S/C15H18N4O2S/c1-12-4-5-14(11-16)10-15(12)22(20,21)18-6-3-8-19-9-7-17-13(19)2/h4-5,7,9-10,18H,3,6,8H2,1-2H3
InChIKeyRKOMGJFDRCFVHJ-UHFFFAOYSA-N
XLogP1.74
TPSA87.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(4-aminobutyl)-5-cyano-2-methylbenzenesulfonamide;hydrochloride
CID 120583646
N-(3-chloropropyl)-4-cyano-2-methylbenzenesulfonamide
CID 106998775
5-cyano-N-(3,3-dimethylbutyl)-2-methylbenzenesulfonamide
CID 115628616
3-fluoro-4-methyl-N-[4-(2-methylimidazol-1-yl)butyl]benzenesulfonamide
CID 71997436
5-cyano-2-methyl-N-[3-[methyl(propan-2-yl)amino]propyl]benzenesulfonamide
CID 106035216
4-[2-(2-methylimidazol-1-yl)ethylamino]benzonitrile
CID 54961145
5-chloro-N-[3-(2-methylimidazol-1-yl)propyl]thiophene-2-sulfonamide
CID 56684506
4-[2-(2-methylimidazol-1-yl)ethylsulfonyl]benzonitrile
CID 79506485
5-cyano-2-methyl-N-[[(7S)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-7-yl]methyl]benzenesulfonamide
CID 129337322
N-[3-[benzyl(methyl)amino]propyl]-5-cyano-2-methylbenzenesulfonamide
CID 113236088
5-cyano-2-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide
CID 114616340
3-[3-(2-methylimidazol-1-yl)propoxy]benzonitrile
CID 43289188

Frequently Asked Questions

What is the IUPAC name of 5-cyano-2-methyl-N-[3-(2-methylimidazol-1-yl)propyl]benzenesulfonamide?
The IUPAC name of 5-cyano-2-methyl-N-[3-(2-methylimidazol-1-yl)propyl]benzenesulfonamide (CID 56790972) is 5-cyano-2-methyl-N-[3-(2-methylimidazol-1-yl)propyl]benzenesulfonamide.
What is the SMILES notation for 5-cyano-2-methyl-N-[3-(2-methylimidazol-1-yl)propyl]benzenesulfonamide?
The canonical SMILES for 5-cyano-2-methyl-N-[3-(2-methylimidazol-1-yl)propyl]benzenesulfonamide is Cc1ccc(C#N)cc1S(=O)(=O)NCCCn1ccnc1C.
What is the InChIKey of 5-cyano-2-methyl-N-[3-(2-methylimidazol-1-yl)propyl]benzenesulfonamide?
The InChIKey is RKOMGJFDRCFVHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O2S/c1-12-4-5-14(11-16)10-15(12)22(20,21)18-6-3-8-19-9-7-17-13(19)2/h4-5,7,9-10,18H,3,6,8H2,1-2H3.
What are the key properties of 5-cyano-2-methyl-N-[3-(2-methylimidazol-1-yl)propyl]benzenesulfonamide?
5-cyano-2-methyl-N-[3-(2-methylimidazol-1-yl)propyl]benzenesulfonamide has a molecular weight of 318.40 g/mol, XLogP of 1.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-2-methyl-N-[3-(2-methylimidazol-1-yl)propyl]benzenesulfonamide is sourced from PubChem (CID 56790972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).