2-cyano-N-(3,3-dimethylbutan-2-ylidene)-3-methylbenzenesulfonamide

C14H18N2O2S — CID 73321099

IUPAC2-cyano-N-(3,3-dimethylbutan-2-ylidene)-3-methylbenzenesulfonamide
SMILESCC(=NS(=O)(=O)c1cccc(C)c1C#N)C(C)(C)C
InChIInChI=1S/C14H18N2O2S/c1-10-7-6-8-13(12(10)9-15)19(17,18)16-11(2)14(3,4)5/h6-8H,1-5H3
InChIKeyWSHBOWQAWKVYHK-UHFFFAOYSA-N
MW278.38 g/mol
LogP3.06
Rot. Bonds2

About 2-cyano-N-(3,3-dimethylbutan-2-ylidene)-3-methylbenzenesulfonamide

2-cyano-N-(3,3-dimethylbutan-2-ylidene)-3-methylbenzenesulfonamide (PubChem CID 73321099) has the molecular formula C14H18N2O2S and a molecular weight of 278.38 g/mol. Its IUPAC name is 2-cyano-N-(3,3-dimethylbutan-2-ylidene)-3-methylbenzenesulfonamide.

Molecular Properties

Compound Name2-cyano-N-(3,3-dimethylbutan-2-ylidene)-3-methylbenzenesulfonamide
PubChem CID73321099
Molecular FormulaC14H18N2O2S
Molecular Weight278.38 g/mol
Exact Mass278.11
IUPAC Name2-cyano-N-(3,3-dimethylbutan-2-ylidene)-3-methylbenzenesulfonamide
SMILESCC(=NS(=O)(=O)c1cccc(C)c1C#N)C(C)(C)C
InChIInChI=1S/C14H18N2O2S/c1-10-7-6-8-13(12(10)9-15)19(17,18)16-11(2)14(3,4)5/h6-8H,1-5H3
InChIKeyWSHBOWQAWKVYHK-UHFFFAOYSA-N
XLogP3.06
TPSA70.29 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-(3,3-dimethylbutan-2-ylidene)-3-methylbenzenesulfonamide?
The IUPAC name of 2-cyano-N-(3,3-dimethylbutan-2-ylidene)-3-methylbenzenesulfonamide (CID 73321099) is 2-cyano-N-(3,3-dimethylbutan-2-ylidene)-3-methylbenzenesulfonamide.
What is the SMILES notation for 2-cyano-N-(3,3-dimethylbutan-2-ylidene)-3-methylbenzenesulfonamide?
The canonical SMILES for 2-cyano-N-(3,3-dimethylbutan-2-ylidene)-3-methylbenzenesulfonamide is CC(=NS(=O)(=O)c1cccc(C)c1C#N)C(C)(C)C.
What is the InChIKey of 2-cyano-N-(3,3-dimethylbutan-2-ylidene)-3-methylbenzenesulfonamide?
The InChIKey is WSHBOWQAWKVYHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2S/c1-10-7-6-8-13(12(10)9-15)19(17,18)16-11(2)14(3,4)5/h6-8H,1-5H3.
What are the key properties of 2-cyano-N-(3,3-dimethylbutan-2-ylidene)-3-methylbenzenesulfonamide?
2-cyano-N-(3,3-dimethylbutan-2-ylidene)-3-methylbenzenesulfonamide has a molecular weight of 278.38 g/mol, XLogP of 3.06, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-(3,3-dimethylbutan-2-ylidene)-3-methylbenzenesulfonamide is sourced from PubChem (CID 73321099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).