3-cyano-N-methyl-N-(3-methylbutyl)benzenesulfonamide

C13H18N2O2S — CID 47306005

IUPAC3-cyano-N-methyl-N-(3-methylbutyl)benzenesulfonamide
SMILESCC(C)CCN(C)S(=O)(=O)c1cccc(C#N)c1
InChIInChI=1S/C13H18N2O2S/c1-11(2)7-8-15(3)18(16,17)13-6-4-5-12(9-13)10-14/h4-6,9,11H,7-8H2,1-3H3
InChIKeyNYGPGYAGEQWLLH-UHFFFAOYSA-N
MW266.37 g/mol
LogP2.22
Rot. Bonds5

About 3-cyano-N-methyl-N-(3-methylbutyl)benzenesulfonamide

3-cyano-N-methyl-N-(3-methylbutyl)benzenesulfonamide (PubChem CID 47306005) has the molecular formula C13H18N2O2S and a molecular weight of 266.37 g/mol. Its IUPAC name is 3-cyano-N-methyl-N-(3-methylbutyl)benzenesulfonamide.

Molecular Properties

Compound Name3-cyano-N-methyl-N-(3-methylbutyl)benzenesulfonamide
PubChem CID47306005
Molecular FormulaC13H18N2O2S
Molecular Weight266.37 g/mol
Exact Mass266.11
IUPAC Name3-cyano-N-methyl-N-(3-methylbutyl)benzenesulfonamide
SMILESCC(C)CCN(C)S(=O)(=O)c1cccc(C#N)c1
InChIInChI=1S/C13H18N2O2S/c1-11(2)7-8-15(3)18(16,17)13-6-4-5-12(9-13)10-14/h4-6,9,11H,7-8H2,1-3H3
InChIKeyNYGPGYAGEQWLLH-UHFFFAOYSA-N
XLogP2.22
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-aminoethyl)-3-cyano-N-methylbenzenesulfonamide
CID 62685886
3-cyano-N-methyl-N-(3,3,3-trifluoropropyl)benzenesulfonamide
CID 61384532
3-cyano-N-[2-(diethylamino)ethyl]-N-(2-methylpropyl)benzenesulfonamide
CID 60539740
3-cyano-N-propan-2-yl-N-propylbenzenesulfonamide
CID 43269699
2-chloro-4-cyano-N-methyl-N-(3-methylbutyl)benzenesulfonamide
CID 103989140
3-cyano-N-methyl-N-(3-methylbutan-2-yl)benzenesulfonamide
CID 43429214
2-[(3-cyanophenyl)sulfonyl-(2-methylpropyl)amino]acetic acid
CID 62034793
3-cyano-N-(5-methylhexan-2-yl)benzenesulfonamide
CID 42999377
N-(3-amino-2,2-dimethylpropyl)-3-cyano-N-methylbenzenesulfonamide
CID 79652328
3-(1-aminopropyl)-N-methyl-N-(3-methylbutyl)benzenesulfonamide
CID 61429113
3-cyano-N-cyclopentyl-N-(2-methylpropyl)benzenesulfonamide
CID 78982763
3-[2-(3-methylbutylsulfonyl)ethylsulfonyl]benzonitrile
CID 107767270

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-methyl-N-(3-methylbutyl)benzenesulfonamide?
The IUPAC name of 3-cyano-N-methyl-N-(3-methylbutyl)benzenesulfonamide (CID 47306005) is 3-cyano-N-methyl-N-(3-methylbutyl)benzenesulfonamide.
What is the SMILES notation for 3-cyano-N-methyl-N-(3-methylbutyl)benzenesulfonamide?
The canonical SMILES for 3-cyano-N-methyl-N-(3-methylbutyl)benzenesulfonamide is CC(C)CCN(C)S(=O)(=O)c1cccc(C#N)c1.
What is the InChIKey of 3-cyano-N-methyl-N-(3-methylbutyl)benzenesulfonamide?
The InChIKey is NYGPGYAGEQWLLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S/c1-11(2)7-8-15(3)18(16,17)13-6-4-5-12(9-13)10-14/h4-6,9,11H,7-8H2,1-3H3.
What are the key properties of 3-cyano-N-methyl-N-(3-methylbutyl)benzenesulfonamide?
3-cyano-N-methyl-N-(3-methylbutyl)benzenesulfonamide has a molecular weight of 266.37 g/mol, XLogP of 2.22, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-methyl-N-(3-methylbutyl)benzenesulfonamide is sourced from PubChem (CID 47306005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).