4-cyano-N-(2-methoxy-2-methylpropyl)-3-methylbenzenesulfonamide

C13H18N2O3S — CID 106833407

IUPAC4-cyano-N-(2-methoxy-2-methylpropyl)-3-methylbenzenesulfonamide
SMILESCOC(C)(C)CNS(=O)(=O)c1ccc(C#N)c(C)c1
InChIInChI=1S/C13H18N2O3S/c1-10-7-12(6-5-11(10)8-14)19(16,17)15-9-13(2,3)18-4/h5-7,15H,9H2,1-4H3
InChIKeyINOXNLIYOOFTOI-UHFFFAOYSA-N
MW282.37 g/mol
LogP1.57
Rot. Bonds5

About 4-cyano-N-(2-methoxy-2-methylpropyl)-3-methylbenzenesulfonamide

4-cyano-N-(2-methoxy-2-methylpropyl)-3-methylbenzenesulfonamide (PubChem CID 106833407) has the molecular formula C13H18N2O3S and a molecular weight of 282.37 g/mol. Its IUPAC name is 4-cyano-N-(2-methoxy-2-methylpropyl)-3-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-cyano-N-(2-methoxy-2-methylpropyl)-3-methylbenzenesulfonamide
PubChem CID106833407
Molecular FormulaC13H18N2O3S
Molecular Weight282.37 g/mol
Exact Mass282.10
IUPAC Name4-cyano-N-(2-methoxy-2-methylpropyl)-3-methylbenzenesulfonamide
SMILESCOC(C)(C)CNS(=O)(=O)c1ccc(C#N)c(C)c1
InChIInChI=1S/C13H18N2O3S/c1-10-7-12(6-5-11(10)8-14)19(16,17)15-9-13(2,3)18-4/h5-7,15H,9H2,1-4H3
InChIKeyINOXNLIYOOFTOI-UHFFFAOYSA-N
XLogP1.57
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-cyano-N-(2-hydroxy-2-methylbutyl)-3-methylbenzenesulfonamide
CID 106833352
4-cyano-N-(2-hydroxy-2-methylpentyl)-3-methylbenzenesulfonamide
CID 106833366
3-cyano-N-(2-methoxy-2-methylpropyl)benzenesulfonamide
CID 115650765
4-cyano-3-methyl-N-prop-2-ynylbenzenesulfonamide
CID 106832941
N-(2-aminoethyl)-4-cyano-3-methylbenzenesulfonamide;hydrochloride
CID 120998868
4-cyano-N-(cyclopentylmethyl)-3-methylbenzenesulfonamide
CID 106833028
4-cyano-N,3-dimethylbenzenesulfonamide
CID 106832880
N-but-3-ynyl-4-cyano-3-methylbenzenesulfonamide
CID 106833285
4-cyano-N-(1,3-dihydroxy-2-methylpropan-2-yl)-3-methylbenzenesulfonamide
CID 106919854
N-benzyl-4-cyano-3-methylbenzenesulfonamide
CID 106832859
4-cyano-3-methyl-N-[(5-methylthiophen-2-yl)methyl]benzenesulfonamide
CID 106833079
4-cyano-3-methyl-N-octylbenzenesulfonamide
CID 106919852

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-(2-methoxy-2-methylpropyl)-3-methylbenzenesulfonamide?
The IUPAC name of 4-cyano-N-(2-methoxy-2-methylpropyl)-3-methylbenzenesulfonamide (CID 106833407) is 4-cyano-N-(2-methoxy-2-methylpropyl)-3-methylbenzenesulfonamide.
What is the SMILES notation for 4-cyano-N-(2-methoxy-2-methylpropyl)-3-methylbenzenesulfonamide?
The canonical SMILES for 4-cyano-N-(2-methoxy-2-methylpropyl)-3-methylbenzenesulfonamide is COC(C)(C)CNS(=O)(=O)c1ccc(C#N)c(C)c1.
What is the InChIKey of 4-cyano-N-(2-methoxy-2-methylpropyl)-3-methylbenzenesulfonamide?
The InChIKey is INOXNLIYOOFTOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S/c1-10-7-12(6-5-11(10)8-14)19(16,17)15-9-13(2,3)18-4/h5-7,15H,9H2,1-4H3.
What are the key properties of 4-cyano-N-(2-methoxy-2-methylpropyl)-3-methylbenzenesulfonamide?
4-cyano-N-(2-methoxy-2-methylpropyl)-3-methylbenzenesulfonamide has a molecular weight of 282.37 g/mol, XLogP of 1.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-(2-methoxy-2-methylpropyl)-3-methylbenzenesulfonamide is sourced from PubChem (CID 106833407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).