N-benzyl-N-(2-cyanoethyl)-4-propan-2-ylbenzenesulfonamide

C19H22N2O2S — CID 3862161

IUPACN-benzyl-N-(2-cyanoethyl)-4-propan-2-ylbenzenesulfonamide
SMILESCC(C)c1ccc(S(=O)(=O)N(CCC#N)Cc2ccccc2)cc1
InChIInChI=1S/C19H22N2O2S/c1-16(2)18-9-11-19(12-10-18)24(22,23)21(14-6-13-20)15-17-7-4-3-5-8-17/h3-5,7-12,16H,6,14-15H2,1-2H3
InChIKeyPRFUFHZDSQFEMK-UHFFFAOYSA-N
MW342.46 g/mol
LogP3.91
Rot. Bonds7

About N-benzyl-N-(2-cyanoethyl)-4-propan-2-ylbenzenesulfonamide

N-benzyl-N-(2-cyanoethyl)-4-propan-2-ylbenzenesulfonamide (PubChem CID 3862161) has the molecular formula C19H22N2O2S and a molecular weight of 342.46 g/mol. Its IUPAC name is N-benzyl-N-(2-cyanoethyl)-4-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound NameN-benzyl-N-(2-cyanoethyl)-4-propan-2-ylbenzenesulfonamide
PubChem CID3862161
Molecular FormulaC19H22N2O2S
Molecular Weight342.46 g/mol
Exact Mass342.14
IUPAC NameN-benzyl-N-(2-cyanoethyl)-4-propan-2-ylbenzenesulfonamide
SMILESCC(C)c1ccc(S(=O)(=O)N(CCC#N)Cc2ccccc2)cc1
InChIInChI=1S/C19H22N2O2S/c1-16(2)18-9-11-19(12-10-18)24(22,23)21(14-6-13-20)15-17-7-4-3-5-8-17/h3-5,7-12,16H,6,14-15H2,1-2H3
InChIKeyPRFUFHZDSQFEMK-UHFFFAOYSA-N
XLogP3.91
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.46
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-(2-cyanoethyl)-4-propan-2-ylbenzenesulfonamide?
The IUPAC name of N-benzyl-N-(2-cyanoethyl)-4-propan-2-ylbenzenesulfonamide (CID 3862161) is N-benzyl-N-(2-cyanoethyl)-4-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for N-benzyl-N-(2-cyanoethyl)-4-propan-2-ylbenzenesulfonamide?
The canonical SMILES for N-benzyl-N-(2-cyanoethyl)-4-propan-2-ylbenzenesulfonamide is CC(C)c1ccc(S(=O)(=O)N(CCC#N)Cc2ccccc2)cc1.
What is the InChIKey of N-benzyl-N-(2-cyanoethyl)-4-propan-2-ylbenzenesulfonamide?
The InChIKey is PRFUFHZDSQFEMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O2S/c1-16(2)18-9-11-19(12-10-18)24(22,23)21(14-6-13-20)15-17-7-4-3-5-8-17/h3-5,7-12,16H,6,14-15H2,1-2H3.
What are the key properties of N-benzyl-N-(2-cyanoethyl)-4-propan-2-ylbenzenesulfonamide?
N-benzyl-N-(2-cyanoethyl)-4-propan-2-ylbenzenesulfonamide has a molecular weight of 342.46 g/mol, XLogP of 3.91, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-(2-cyanoethyl)-4-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 3862161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).