5-cyano-N-(3,3-dimethylbutyl)-2-methylbenzenesulfonamide

C14H20N2O2S — CID 115628616

IUPAC5-cyano-N-(3,3-dimethylbutyl)-2-methylbenzenesulfonamide
SMILESCc1ccc(C#N)cc1S(=O)(=O)NCCC(C)(C)C
InChIInChI=1S/C14H20N2O2S/c1-11-5-6-12(10-15)9-13(11)19(17,18)16-8-7-14(2,3)4/h5-6,9,16H,7-8H2,1-4H3
InChIKeyOVPIRYAPXKQWRR-UHFFFAOYSA-N
MW280.39 g/mol
LogP2.58
Rot. Bonds4

About 5-cyano-N-(3,3-dimethylbutyl)-2-methylbenzenesulfonamide

5-cyano-N-(3,3-dimethylbutyl)-2-methylbenzenesulfonamide (PubChem CID 115628616) has the molecular formula C14H20N2O2S and a molecular weight of 280.39 g/mol. Its IUPAC name is 5-cyano-N-(3,3-dimethylbutyl)-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name5-cyano-N-(3,3-dimethylbutyl)-2-methylbenzenesulfonamide
PubChem CID115628616
Molecular FormulaC14H20N2O2S
Molecular Weight280.39 g/mol
Exact Mass280.12
IUPAC Name5-cyano-N-(3,3-dimethylbutyl)-2-methylbenzenesulfonamide
SMILESCc1ccc(C#N)cc1S(=O)(=O)NCCC(C)(C)C
InChIInChI=1S/C14H20N2O2S/c1-11-5-6-12(10-15)9-13(11)19(17,18)16-8-7-14(2,3)4/h5-6,9,16H,7-8H2,1-4H3
InChIKeyOVPIRYAPXKQWRR-UHFFFAOYSA-N
XLogP2.58
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-aminobutyl)-5-cyano-2-methylbenzenesulfonamide;hydrochloride
CID 120583646
5-cyano-N-(2-hydroxy-4,4-dimethylpentyl)-2-methylbenzenesulfonamide
CID 103835529
5-cyano-2-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide
CID 114616340
N-(3-amino-2,2-difluoropropyl)-5-cyano-2-methylbenzenesulfonamide
CID 114383953
5-cyano-2-methyl-N-[3-[methyl(propan-2-yl)amino]propyl]benzenesulfonamide
CID 106035216
(2S)-4-[(5-cyano-2-methylphenyl)sulfonylamino]-2-hydroxybutanoic acid
CID 104934150
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-[(2-hydroxyphenyl)methyl]-2-methylbenzenesulfonamide
CID 115753827
5-cyano-N-[(1-methoxycyclobutyl)methyl]-2-methylbenzenesulfonamide
CID 103990150
5-cyano-2-methyl-N-(pyrrolidin-3-ylmethyl)benzenesulfonamide
CID 80563212
N-(2-bromoethyl)-4-cyano-2-methylbenzenesulfonamide
CID 106998772

Frequently Asked Questions

What is the IUPAC name of 5-cyano-N-(3,3-dimethylbutyl)-2-methylbenzenesulfonamide?
The IUPAC name of 5-cyano-N-(3,3-dimethylbutyl)-2-methylbenzenesulfonamide (CID 115628616) is 5-cyano-N-(3,3-dimethylbutyl)-2-methylbenzenesulfonamide.
What is the SMILES notation for 5-cyano-N-(3,3-dimethylbutyl)-2-methylbenzenesulfonamide?
The canonical SMILES for 5-cyano-N-(3,3-dimethylbutyl)-2-methylbenzenesulfonamide is Cc1ccc(C#N)cc1S(=O)(=O)NCCC(C)(C)C.
What is the InChIKey of 5-cyano-N-(3,3-dimethylbutyl)-2-methylbenzenesulfonamide?
The InChIKey is OVPIRYAPXKQWRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2S/c1-11-5-6-12(10-15)9-13(11)19(17,18)16-8-7-14(2,3)4/h5-6,9,16H,7-8H2,1-4H3.
What are the key properties of 5-cyano-N-(3,3-dimethylbutyl)-2-methylbenzenesulfonamide?
5-cyano-N-(3,3-dimethylbutyl)-2-methylbenzenesulfonamide has a molecular weight of 280.39 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-N-(3,3-dimethylbutyl)-2-methylbenzenesulfonamide is sourced from PubChem (CID 115628616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).