2-cyano-N-(1-methoxybutan-2-yl)-3-methylbenzenesulfonamide

C13H18N2O3S — CID 86043312

IUPAC2-cyano-N-(1-methoxybutan-2-yl)-3-methylbenzenesulfonamide
SMILESCCC(COC)NS(=O)(=O)c1cccc(C)c1C#N
InChIInChI=1S/C13H18N2O3S/c1-4-11(9-18-3)15-19(16,17)13-7-5-6-10(2)12(13)8-14/h5-7,11,15H,4,9H2,1-3H3
InChIKeyKDJQCIFVTGVNIN-UHFFFAOYSA-N
MW282.37 g/mol
LogP1.57
Rot. Bonds6

About 2-cyano-N-(1-methoxybutan-2-yl)-3-methylbenzenesulfonamide

2-cyano-N-(1-methoxybutan-2-yl)-3-methylbenzenesulfonamide (PubChem CID 86043312) has the molecular formula C13H18N2O3S and a molecular weight of 282.37 g/mol. Its IUPAC name is 2-cyano-N-(1-methoxybutan-2-yl)-3-methylbenzenesulfonamide.

Molecular Properties

Compound Name2-cyano-N-(1-methoxybutan-2-yl)-3-methylbenzenesulfonamide
PubChem CID86043312
Molecular FormulaC13H18N2O3S
Molecular Weight282.37 g/mol
Exact Mass282.10
IUPAC Name2-cyano-N-(1-methoxybutan-2-yl)-3-methylbenzenesulfonamide
SMILESCCC(COC)NS(=O)(=O)c1cccc(C)c1C#N
InChIInChI=1S/C13H18N2O3S/c1-4-11(9-18-3)15-19(16,17)13-7-5-6-10(2)12(13)8-14/h5-7,11,15H,4,9H2,1-3H3
InChIKeyKDJQCIFVTGVNIN-UHFFFAOYSA-N
XLogP1.57
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
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

2-cyano-3-methyl-N-pentan-3-ylbenzenesulfonamide
CID 86043309
2-cyano-N-methoxy-3-methylbenzenesulfonamide
CID 86043278
2-cyano-3-methyl-N-(2-methylbutyl)benzenesulfonamide
CID 86043325
2-amino-4-cyano-N-(1-methoxybutan-2-yl)benzenesulfonamide
CID 64897655
N-(1-chloro-3-methoxypropan-2-yl)-2-methylbenzenesulfonamide
CID 106185346
2-cyano-3-fluoro-N-(1-methoxy-3-methylbutan-2-yl)benzenesulfonamide
CID 65049476
methyl (1Z)-N-(2-cyano-3-methylphenyl)sulfonylethanimidate
CID 59860526
N-(1-methoxybutan-2-yl)-4-phenylbenzenesulfonamide
CID 3754148
5-(aminomethyl)-2-bromo-N-(1-methoxybutan-2-yl)furan-3-sulfonamide
CID 106068270
2-cyano-N-(4-hydroxy-1-methoxybutan-2-yl)pyridine-3-sulfonamide
CID 106546616
2-cyano-N-[(2R)-1-hydroxybutan-2-yl]benzenesulfonamide
CID 93084103
N-(4-aminobutyl)-2-cyano-3-methylbenzenesulfonamide;hydrochloride
CID 120583368

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-(1-methoxybutan-2-yl)-3-methylbenzenesulfonamide?
The IUPAC name of 2-cyano-N-(1-methoxybutan-2-yl)-3-methylbenzenesulfonamide (CID 86043312) is 2-cyano-N-(1-methoxybutan-2-yl)-3-methylbenzenesulfonamide.
What is the SMILES notation for 2-cyano-N-(1-methoxybutan-2-yl)-3-methylbenzenesulfonamide?
The canonical SMILES for 2-cyano-N-(1-methoxybutan-2-yl)-3-methylbenzenesulfonamide is CCC(COC)NS(=O)(=O)c1cccc(C)c1C#N.
What is the InChIKey of 2-cyano-N-(1-methoxybutan-2-yl)-3-methylbenzenesulfonamide?
The InChIKey is KDJQCIFVTGVNIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S/c1-4-11(9-18-3)15-19(16,17)13-7-5-6-10(2)12(13)8-14/h5-7,11,15H,4,9H2,1-3H3.
What are the key properties of 2-cyano-N-(1-methoxybutan-2-yl)-3-methylbenzenesulfonamide?
2-cyano-N-(1-methoxybutan-2-yl)-3-methylbenzenesulfonamide has a molecular weight of 282.37 g/mol, XLogP of 1.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-(1-methoxybutan-2-yl)-3-methylbenzenesulfonamide is sourced from PubChem (CID 86043312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).