N-[(2S)-1-cyanohexan-2-yl]-4-methylbenzenesulfonamide

C14H20N2O2S — CID 44575019

IUPACN-[(2S)-1-cyanohexan-2-yl]-4-methylbenzenesulfonamide
SMILESCCCC[C@@H](CC#N)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C14H20N2O2S/c1-3-4-5-13(10-11-15)16-19(17,18)14-8-6-12(2)7-9-14/h6-9,13,16H,3-5,10H2,1-2H3/t13-/m0/s1
InChIKeyDHGGDVHPOLZBGL-ZDUSSCGKSA-N
MW280.39 g/mol
LogP2.75
Rot. Bonds7

About N-[(2S)-1-cyanohexan-2-yl]-4-methylbenzenesulfonamide

N-[(2S)-1-cyanohexan-2-yl]-4-methylbenzenesulfonamide (PubChem CID 44575019) has the molecular formula C14H20N2O2S and a molecular weight of 280.39 g/mol. Its IUPAC name is N-[(2S)-1-cyanohexan-2-yl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(2S)-1-cyanohexan-2-yl]-4-methylbenzenesulfonamide
PubChem CID44575019
Molecular FormulaC14H20N2O2S
Molecular Weight280.39 g/mol
Exact Mass280.12
IUPAC NameN-[(2S)-1-cyanohexan-2-yl]-4-methylbenzenesulfonamide
SMILESCCCC[C@@H](CC#N)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C14H20N2O2S/c1-3-4-5-13(10-11-15)16-19(17,18)14-8-6-12(2)7-9-14/h6-9,13,16H,3-5,10H2,1-2H3/t13-/m0/s1
InChIKeyDHGGDVHPOLZBGL-ZDUSSCGKSA-N
XLogP2.75
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-cyanohexan-2-yl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(2S)-1-cyanohexan-2-yl]-4-methylbenzenesulfonamide (CID 44575019) is N-[(2S)-1-cyanohexan-2-yl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(2S)-1-cyanohexan-2-yl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(2S)-1-cyanohexan-2-yl]-4-methylbenzenesulfonamide is CCCC[C@@H](CC#N)NS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-[(2S)-1-cyanohexan-2-yl]-4-methylbenzenesulfonamide?
The InChIKey is DHGGDVHPOLZBGL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H20N2O2S/c1-3-4-5-13(10-11-15)16-19(17,18)14-8-6-12(2)7-9-14/h6-9,13,16H,3-5,10H2,1-2H3/t13-/m0/s1.
What are the key properties of N-[(2S)-1-cyanohexan-2-yl]-4-methylbenzenesulfonamide?
N-[(2S)-1-cyanohexan-2-yl]-4-methylbenzenesulfonamide has a molecular weight of 280.39 g/mol, XLogP of 2.75, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-cyanohexan-2-yl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 44575019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).