3-cyano-N-(5-methylhexan-2-yl)benzenesulfonamide

C14H20N2O2S — CID 42999377

IUPAC3-cyano-N-(5-methylhexan-2-yl)benzenesulfonamide
SMILESCC(C)CCC(C)NS(=O)(=O)c1cccc(C#N)c1
InChIInChI=1S/C14H20N2O2S/c1-11(2)7-8-12(3)16-19(17,18)14-6-4-5-13(9-14)10-15/h4-6,9,11-12,16H,7-8H2,1-3H3
InChIKeyMDYBDSJTTPUGEO-UHFFFAOYSA-N
MW280.39 g/mol
LogP2.66
Rot. Bonds6

About 3-cyano-N-(5-methylhexan-2-yl)benzenesulfonamide

3-cyano-N-(5-methylhexan-2-yl)benzenesulfonamide (PubChem CID 42999377) has the molecular formula C14H20N2O2S and a molecular weight of 280.39 g/mol. Its IUPAC name is 3-cyano-N-(5-methylhexan-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-cyano-N-(5-methylhexan-2-yl)benzenesulfonamide
PubChem CID42999377
Molecular FormulaC14H20N2O2S
Molecular Weight280.39 g/mol
Exact Mass280.12
IUPAC Name3-cyano-N-(5-methylhexan-2-yl)benzenesulfonamide
SMILESCC(C)CCC(C)NS(=O)(=O)c1cccc(C#N)c1
InChIInChI=1S/C14H20N2O2S/c1-11(2)7-8-12(3)16-19(17,18)14-6-4-5-13(9-14)10-15/h4-6,9,11-12,16H,7-8H2,1-3H3
InChIKeyMDYBDSJTTPUGEO-UHFFFAOYSA-N
XLogP2.66
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-cyano-N-(4-ethylsulfanylbutan-2-yl)benzenesulfonamide
CID 115662747
3-cyano-N-(4,4,4-trifluorobutan-2-yl)benzenesulfonamide
CID 104854782
3-cyano-N-(1-phenylpropan-2-yl)benzenesulfonamide
CID 63010767
3-(5-methylhexan-2-ylsulfamoyl)benzenesulfonyl chloride
CID 63926914
N-but-3-en-2-yl-3-cyanobenzenesulfonamide
CID 103750108
2-amino-4-cyano-N-(5-methylhexan-2-yl)benzenesulfonamide
CID 64900647
3-(aminomethyl)-N-(5-methylhexan-2-yl)benzenesulfonamide
CID 43579029
3-cyano-N-(3-oxopentan-2-yl)benzenesulfonamide
CID 64994464
3-cyano-N-(1-cyanobutan-2-yl)benzenesulfonamide
CID 62646004
3-[(3-cyanophenyl)sulfonylamino]-4-methylpentanoic acid
CID 75496514
3-cyano-N-[1-(4-methylsulfonylphenyl)ethyl]benzenesulfonamide
CID 47013218
3-[2-(3-methylbutylamino)ethylsulfonyl]benzonitrile
CID 115563342

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-(5-methylhexan-2-yl)benzenesulfonamide?
The IUPAC name of 3-cyano-N-(5-methylhexan-2-yl)benzenesulfonamide (CID 42999377) is 3-cyano-N-(5-methylhexan-2-yl)benzenesulfonamide.
What is the SMILES notation for 3-cyano-N-(5-methylhexan-2-yl)benzenesulfonamide?
The canonical SMILES for 3-cyano-N-(5-methylhexan-2-yl)benzenesulfonamide is CC(C)CCC(C)NS(=O)(=O)c1cccc(C#N)c1.
What is the InChIKey of 3-cyano-N-(5-methylhexan-2-yl)benzenesulfonamide?
The InChIKey is MDYBDSJTTPUGEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2S/c1-11(2)7-8-12(3)16-19(17,18)14-6-4-5-13(9-14)10-15/h4-6,9,11-12,16H,7-8H2,1-3H3.
What are the key properties of 3-cyano-N-(5-methylhexan-2-yl)benzenesulfonamide?
3-cyano-N-(5-methylhexan-2-yl)benzenesulfonamide has a molecular weight of 280.39 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-(5-methylhexan-2-yl)benzenesulfonamide is sourced from PubChem (CID 42999377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).