N-(2-cyanoethyl)-1-phenylmethanesulfonamide

C10H12N2O2S — CID 3754480

IUPACN-(2-cyanoethyl)-1-phenylmethanesulfonamide
SMILESN#CCCNS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C10H12N2O2S/c11-7-4-8-12-15(13,14)9-10-5-2-1-3-6-10/h1-3,5-6,12H,4,8-9H2
InChIKeyNCGNMOVYUDECTA-UHFFFAOYSA-N
MW224.28 g/mol
LogP1.02
Rot. Bonds5

About N-(2-cyanoethyl)-1-phenylmethanesulfonamide

N-(2-cyanoethyl)-1-phenylmethanesulfonamide (PubChem CID 3754480) has the molecular formula C10H12N2O2S and a molecular weight of 224.28 g/mol. Its IUPAC name is N-(2-cyanoethyl)-1-phenylmethanesulfonamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-1-phenylmethanesulfonamide
PubChem CID3754480
Molecular FormulaC10H12N2O2S
Molecular Weight224.28 g/mol
Exact Mass224.06
IUPAC NameN-(2-cyanoethyl)-1-phenylmethanesulfonamide
SMILESN#CCCNS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C10H12N2O2S/c11-7-4-8-12-15(13,14)9-10-5-2-1-3-6-10/h1-3,5-6,12H,4,8-9H2
InChIKeyNCGNMOVYUDECTA-UHFFFAOYSA-N
XLogP1.02
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.28
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3-bromopropyl)-1-phenylmethanesulfonamide
CID 43133750
N-(3-iodopropyl)-1-phenylmethanesulfonamide
CID 114504628
N-(2-cyanoethyl)-1-(2-nitrophenyl)methanesulfonamide
CID 55102339
N-(3,3-diphenylpropyl)-1-phenylmethanesulfonamide
CID 19680983
N-(bromomethyl)-1-phenylmethanesulfonamide
CID 174927038
1-phenyl-N-[2-(propylamino)ethyl]methanesulfonamide
CID 55100444
1-phenyl-N-(2-phenylmethoxyethyl)methanesulfonamide
CID 3764868
N-octadecyl-1-phenylmethanesulfonamide
CID 139636949
1-phenyl-N-(2-phenylsulfanylethyl)methanesulfonamide
CID 33038800
N-(2-oxoethyl)-1-phenylmethanesulfonamide
CID 89052958
N-(4-cyanobutyl)-1-(4-nitrophenyl)methanesulfonamide
CID 63297230
N-(4-cyanophenyl)-1-phenylmethanesulfonamide
CID 798666

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-1-phenylmethanesulfonamide?
The IUPAC name of N-(2-cyanoethyl)-1-phenylmethanesulfonamide (CID 3754480) is N-(2-cyanoethyl)-1-phenylmethanesulfonamide.
What is the SMILES notation for N-(2-cyanoethyl)-1-phenylmethanesulfonamide?
The canonical SMILES for N-(2-cyanoethyl)-1-phenylmethanesulfonamide is N#CCCNS(=O)(=O)Cc1ccccc1.
What is the InChIKey of N-(2-cyanoethyl)-1-phenylmethanesulfonamide?
The InChIKey is NCGNMOVYUDECTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O2S/c11-7-4-8-12-15(13,14)9-10-5-2-1-3-6-10/h1-3,5-6,12H,4,8-9H2.
What are the key properties of N-(2-cyanoethyl)-1-phenylmethanesulfonamide?
N-(2-cyanoethyl)-1-phenylmethanesulfonamide has a molecular weight of 224.28 g/mol, XLogP of 1.02, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-1-phenylmethanesulfonamide is sourced from PubChem (CID 3754480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).