3-cyano-N-(2-methoxy-2-methylpropyl)benzenesulfonamide

C12H16N2O3S — CID 115650765

IUPAC3-cyano-N-(2-methoxy-2-methylpropyl)benzenesulfonamide
SMILESCOC(C)(C)CNS(=O)(=O)c1cccc(C#N)c1
InChIInChI=1S/C12H16N2O3S/c1-12(2,17-3)9-14-18(15,16)11-6-4-5-10(7-11)8-13/h4-7,14H,9H2,1-3H3
InChIKeyZWWXSNUSJRUWEY-UHFFFAOYSA-N
MW268.34 g/mol
LogP1.26
Rot. Bonds5

About 3-cyano-N-(2-methoxy-2-methylpropyl)benzenesulfonamide

3-cyano-N-(2-methoxy-2-methylpropyl)benzenesulfonamide (PubChem CID 115650765) has the molecular formula C12H16N2O3S and a molecular weight of 268.34 g/mol. Its IUPAC name is 3-cyano-N-(2-methoxy-2-methylpropyl)benzenesulfonamide.

Molecular Properties

Compound Name3-cyano-N-(2-methoxy-2-methylpropyl)benzenesulfonamide
PubChem CID115650765
Molecular FormulaC12H16N2O3S
Molecular Weight268.34 g/mol
Exact Mass268.09
IUPAC Name3-cyano-N-(2-methoxy-2-methylpropyl)benzenesulfonamide
SMILESCOC(C)(C)CNS(=O)(=O)c1cccc(C#N)c1
InChIInChI=1S/C12H16N2O3S/c1-12(2,17-3)9-14-18(15,16)11-6-4-5-10(7-11)8-13/h4-7,14H,9H2,1-3H3
InChIKeyZWWXSNUSJRUWEY-UHFFFAOYSA-N
XLogP1.26
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-N-(2-methoxy-2-methylpropyl)benzenesulfonamide
CID 115650781
N-(2-amino-2-ethylbutyl)-3-cyanobenzenesulfonamide
CID 99627369
3-[(2-methoxy-2-methylpropyl)sulfamoyl]benzenesulfonyl chloride
CID 113450286
4-cyano-N-(2-methoxy-2-methylpropyl)-3-methylbenzenesulfonamide
CID 106833407
3-cyano-N-(2-methylbutan-2-yl)benzenesulfonamide
CID 7510319
3-cyano-N-(cycloheptylmethyl)benzenesulfonamide
CID 3671266
3-(1-hydroxypropyl)-N-(2-methoxy-2-methylpropyl)benzenesulfonamide
CID 104764772
3-cyano-N-(2-hydroxyethyl)benzenesulfonamide
CID 43502071
3-cyano-N-pentylbenzenesulfonamide
CID 3575653
3-cyano-N-[3-(2-methoxyethoxy)propyl]benzenesulfonamide
CID 47121937
2-[(3-cyanophenyl)sulfonylamino]acetic acid
CID 3796207
N-[(1-aminocyclohexyl)methyl]-3-cyanobenzenesulfonamide
CID 43598192

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-(2-methoxy-2-methylpropyl)benzenesulfonamide?
The IUPAC name of 3-cyano-N-(2-methoxy-2-methylpropyl)benzenesulfonamide (CID 115650765) is 3-cyano-N-(2-methoxy-2-methylpropyl)benzenesulfonamide.
What is the SMILES notation for 3-cyano-N-(2-methoxy-2-methylpropyl)benzenesulfonamide?
The canonical SMILES for 3-cyano-N-(2-methoxy-2-methylpropyl)benzenesulfonamide is COC(C)(C)CNS(=O)(=O)c1cccc(C#N)c1.
What is the InChIKey of 3-cyano-N-(2-methoxy-2-methylpropyl)benzenesulfonamide?
The InChIKey is ZWWXSNUSJRUWEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3S/c1-12(2,17-3)9-14-18(15,16)11-6-4-5-10(7-11)8-13/h4-7,14H,9H2,1-3H3.
What are the key properties of 3-cyano-N-(2-methoxy-2-methylpropyl)benzenesulfonamide?
3-cyano-N-(2-methoxy-2-methylpropyl)benzenesulfonamide has a molecular weight of 268.34 g/mol, XLogP of 1.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-(2-methoxy-2-methylpropyl)benzenesulfonamide is sourced from PubChem (CID 115650765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).