N-(2-cyano-3-methylphenyl)-3-methylbutane-1-sulfonamide

C13H18N2O2S — CID 103920607

IUPACN-(2-cyano-3-methylphenyl)-3-methylbutane-1-sulfonamide
SMILESCc1cccc(NS(=O)(=O)CCC(C)C)c1C#N
InChIInChI=1S/C13H18N2O2S/c1-10(2)7-8-18(16,17)15-13-6-4-5-11(3)12(13)9-14/h4-6,10,15H,7-8H2,1-3H3
InChIKeyDULRDOOFOOJSIC-UHFFFAOYSA-N
MW266.37 g/mol
LogP2.65
Rot. Bonds5

About N-(2-cyano-3-methylphenyl)-3-methylbutane-1-sulfonamide

N-(2-cyano-3-methylphenyl)-3-methylbutane-1-sulfonamide (PubChem CID 103920607) has the molecular formula C13H18N2O2S and a molecular weight of 266.37 g/mol. Its IUPAC name is N-(2-cyano-3-methylphenyl)-3-methylbutane-1-sulfonamide.

Molecular Properties

Compound NameN-(2-cyano-3-methylphenyl)-3-methylbutane-1-sulfonamide
PubChem CID103920607
Molecular FormulaC13H18N2O2S
Molecular Weight266.37 g/mol
Exact Mass266.11
IUPAC NameN-(2-cyano-3-methylphenyl)-3-methylbutane-1-sulfonamide
SMILESCc1cccc(NS(=O)(=O)CCC(C)C)c1C#N
InChIInChI=1S/C13H18N2O2S/c1-10(2)7-8-18(16,17)15-13-6-4-5-11(3)12(13)9-14/h4-6,10,15H,7-8H2,1-3H3
InChIKeyDULRDOOFOOJSIC-UHFFFAOYSA-N
XLogP2.65
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-N-(2-cyano-3-methylphenyl)ethanesulfonamide
CID 107804201
N-(2-hydroxy-6-methylphenyl)-3-methylbutane-1-sulfonamide
CID 55259954
2-(3-methylbutylsulfonylamino)benzenesulfonamide
CID 63821952
N-(3,4-dicyanophenyl)-3-methylbutane-1-sulfonamide
CID 107796552
N-(2-cyano-3-fluorophenyl)-2-hydroxyethanesulfonamide
CID 79588959
N-(2-cyano-3-methylphenyl)-2-methylpentanamide
CID 113241611
3-amino-N-(2-cyano-3-methylphenyl)benzenesulfonamide
CID 107802519
N-(4-hydroxy-2,5-dimethylphenyl)-3-methylbutane-1-sulfonamide
CID 106831925
2-(2-cyano-3-methylanilino)-N-methyl-N-propan-2-ylacetamide
CID 107804405
N-[2-[1-(ethylamino)ethyl]phenyl]-3-methylbutane-1-sulfonamide
CID 63856595
N-(2-cyano-3-methylphenyl)-2,4-difluorobenzenesulfonamide
CID 103920662
3-bromo-2-chloro-N-(2-cyano-3-methylphenyl)benzenesulfonamide
CID 100616708

Frequently Asked Questions

What is the IUPAC name of N-(2-cyano-3-methylphenyl)-3-methylbutane-1-sulfonamide?
The IUPAC name of N-(2-cyano-3-methylphenyl)-3-methylbutane-1-sulfonamide (CID 103920607) is N-(2-cyano-3-methylphenyl)-3-methylbutane-1-sulfonamide.
What is the SMILES notation for N-(2-cyano-3-methylphenyl)-3-methylbutane-1-sulfonamide?
The canonical SMILES for N-(2-cyano-3-methylphenyl)-3-methylbutane-1-sulfonamide is Cc1cccc(NS(=O)(=O)CCC(C)C)c1C#N.
What is the InChIKey of N-(2-cyano-3-methylphenyl)-3-methylbutane-1-sulfonamide?
The InChIKey is DULRDOOFOOJSIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S/c1-10(2)7-8-18(16,17)15-13-6-4-5-11(3)12(13)9-14/h4-6,10,15H,7-8H2,1-3H3.
What are the key properties of N-(2-cyano-3-methylphenyl)-3-methylbutane-1-sulfonamide?
N-(2-cyano-3-methylphenyl)-3-methylbutane-1-sulfonamide has a molecular weight of 266.37 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyano-3-methylphenyl)-3-methylbutane-1-sulfonamide is sourced from PubChem (CID 103920607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).