5-cyano-2-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide

C12H14N2O2S — CID 114616340

IUPAC5-cyano-2-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide
SMILESC=C(C)CNS(=O)(=O)c1cc(C#N)ccc1C
InChIInChI=1S/C12H14N2O2S/c1-9(2)8-14-17(15,16)12-6-11(7-13)5-4-10(12)3/h4-6,14H,1,8H2,2-3H3
InChIKeyDWZUYTJGDNKBCD-UHFFFAOYSA-N
MW250.32 g/mol
LogP1.72
Rot. Bonds4

About 5-cyano-2-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide

5-cyano-2-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide (PubChem CID 114616340) has the molecular formula C12H14N2O2S and a molecular weight of 250.32 g/mol. Its IUPAC name is 5-cyano-2-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide.

Molecular Properties

Compound Name5-cyano-2-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide
PubChem CID114616340
Molecular FormulaC12H14N2O2S
Molecular Weight250.32 g/mol
Exact Mass250.08
IUPAC Name5-cyano-2-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide
SMILESC=C(C)CNS(=O)(=O)c1cc(C#N)ccc1C
InChIInChI=1S/C12H14N2O2S/c1-9(2)8-14-17(15,16)12-6-11(7-13)5-4-10(12)3/h4-6,14H,1,8H2,2-3H3
InChIKeyDWZUYTJGDNKBCD-UHFFFAOYSA-N
XLogP1.72
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-cyano-N-(3,3-dimethylbutyl)-2-methylbenzenesulfonamide
CID 115628616
5-cyano-N-[(2-hydroxyphenyl)methyl]-2-methylbenzenesulfonamide
CID 115753827
N-(4-aminobutyl)-5-cyano-2-methylbenzenesulfonamide;hydrochloride
CID 120583646
5-cyano-N-(2-hydroxy-4,4-dimethylpentyl)-2-methylbenzenesulfonamide
CID 103835529
(2S)-4-[(5-cyano-2-methylphenyl)sulfonylamino]-2-hydroxybutanoic acid
CID 104934150
5-cyano-2-methyl-N-[3-[methyl(propan-2-yl)amino]propyl]benzenesulfonamide
CID 106035216
5-cyano-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-methylbenzenesulfonamide
CID 107848116
5-cyano-2-methyl-N-[2-methyl-3-(methylamino)propyl]benzenesulfonamide
CID 115302942
5-cyano-N-[(2S)-3-(dimethylamino)-2-hydroxypropyl]-2-methylbenzenesulfonamide
CID 97071040
2-chloro-5-cyano-N-(2-oxopropyl)benzenesulfonamide
CID 80704539
N-(3-amino-2,2-difluoropropyl)-5-cyano-2-methylbenzenesulfonamide
CID 114383953
3-(2-hydroxyethylsulfonyl)-4-methylbenzonitrile
CID 138630803

Frequently Asked Questions

What is the IUPAC name of 5-cyano-2-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide?
The IUPAC name of 5-cyano-2-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide (CID 114616340) is 5-cyano-2-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide.
What is the SMILES notation for 5-cyano-2-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide?
The canonical SMILES for 5-cyano-2-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide is C=C(C)CNS(=O)(=O)c1cc(C#N)ccc1C.
What is the InChIKey of 5-cyano-2-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide?
The InChIKey is DWZUYTJGDNKBCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2S/c1-9(2)8-14-17(15,16)12-6-11(7-13)5-4-10(12)3/h4-6,14H,1,8H2,2-3H3.
What are the key properties of 5-cyano-2-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide?
5-cyano-2-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide has a molecular weight of 250.32 g/mol, XLogP of 1.72, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-2-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide is sourced from PubChem (CID 114616340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).