4-cyano-N-(2-cyanobutan-2-yl)-2-methylbenzenesulfonamide

C13H15N3O2S — CID 103849897

IUPAC4-cyano-N-(2-cyanobutan-2-yl)-2-methylbenzenesulfonamide
SMILESCCC(C)(C#N)NS(=O)(=O)c1ccc(C#N)cc1C
InChIInChI=1S/C13H15N3O2S/c1-4-13(3,9-15)16-19(17,18)12-6-5-11(8-14)7-10(12)2/h5-7,16H,4H2,1-3H3
InChIKeyASXYLJZJUSALBK-UHFFFAOYSA-N
MW277.35 g/mol
LogP1.84
Rot. Bonds4

About 4-cyano-N-(2-cyanobutan-2-yl)-2-methylbenzenesulfonamide

4-cyano-N-(2-cyanobutan-2-yl)-2-methylbenzenesulfonamide (PubChem CID 103849897) has the molecular formula C13H15N3O2S and a molecular weight of 277.35 g/mol. Its IUPAC name is 4-cyano-N-(2-cyanobutan-2-yl)-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-cyano-N-(2-cyanobutan-2-yl)-2-methylbenzenesulfonamide
PubChem CID103849897
Molecular FormulaC13H15N3O2S
Molecular Weight277.35 g/mol
Exact Mass277.09
IUPAC Name4-cyano-N-(2-cyanobutan-2-yl)-2-methylbenzenesulfonamide
SMILESCCC(C)(C#N)NS(=O)(=O)c1ccc(C#N)cc1C
InChIInChI=1S/C13H15N3O2S/c1-4-13(3,9-15)16-19(17,18)12-6-5-11(8-14)7-10(12)2/h5-7,16H,4H2,1-3H3
InChIKeyASXYLJZJUSALBK-UHFFFAOYSA-N
XLogP1.84
TPSA93.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1-amino-2,3-dimethylbutan-2-yl)-4-cyano-2-methylbenzenesulfonamide
CID 106999005
N-(2-cyanobutan-2-yl)-4-methylbenzenesulfonamide
CID 61122906
4-cyano-N-(2-iodoethyl)-2-methylbenzenesulfonamide
CID 106442162
N-(2-bromoethyl)-4-cyano-2-methylbenzenesulfonamide
CID 106998772
N-(3-chloropropyl)-4-cyano-2-methylbenzenesulfonamide
CID 106998775
N-(3-amino-4-methylphenyl)-4-cyano-2-methylbenzenesulfonamide
CID 106996459
4-cyano-N-(4-hydroxybutyl)-2-methylbenzenesulfonamide
CID 106997450
3-[(4-cyano-2-methylphenyl)sulfonylamino]-N,2,2-trimethylpropanamide
CID 103824163
5-cyano-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-methylbenzenesulfonamide
CID 107848116
4-cyano-2-methyl-N-[(5-methylpyrazin-2-yl)methyl]benzenesulfonamide
CID 106997265
4-cyano-N-[1-(hydroxymethyl)cyclopropyl]-2-methylbenzenesulfonamide
CID 103916503
4-cyano-N,N,2-trimethylbenzenesulfonamide
CID 103688766

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-(2-cyanobutan-2-yl)-2-methylbenzenesulfonamide?
The IUPAC name of 4-cyano-N-(2-cyanobutan-2-yl)-2-methylbenzenesulfonamide (CID 103849897) is 4-cyano-N-(2-cyanobutan-2-yl)-2-methylbenzenesulfonamide.
What is the SMILES notation for 4-cyano-N-(2-cyanobutan-2-yl)-2-methylbenzenesulfonamide?
The canonical SMILES for 4-cyano-N-(2-cyanobutan-2-yl)-2-methylbenzenesulfonamide is CCC(C)(C#N)NS(=O)(=O)c1ccc(C#N)cc1C.
What is the InChIKey of 4-cyano-N-(2-cyanobutan-2-yl)-2-methylbenzenesulfonamide?
The InChIKey is ASXYLJZJUSALBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2S/c1-4-13(3,9-15)16-19(17,18)12-6-5-11(8-14)7-10(12)2/h5-7,16H,4H2,1-3H3.
What are the key properties of 4-cyano-N-(2-cyanobutan-2-yl)-2-methylbenzenesulfonamide?
4-cyano-N-(2-cyanobutan-2-yl)-2-methylbenzenesulfonamide has a molecular weight of 277.35 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-(2-cyanobutan-2-yl)-2-methylbenzenesulfonamide is sourced from PubChem (CID 103849897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).