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

C12H16N2O2S — CID 54992479

IUPACN-(2-cyanoethyl)-N-ethyl-1-phenylmethanesulfonamide
SMILESCCN(CCC#N)S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C12H16N2O2S/c1-2-14(10-6-9-13)17(15,16)11-12-7-4-3-5-8-12/h3-5,7-8H,2,6,10-11H2,1H3
InChIKeySDZPGZCSYCRTTP-UHFFFAOYSA-N
MW252.34 g/mol
LogP1.75
Rot. Bonds6

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

N-(2-cyanoethyl)-N-ethyl-1-phenylmethanesulfonamide (PubChem CID 54992479) has the molecular formula C12H16N2O2S and a molecular weight of 252.34 g/mol. Its IUPAC name is N-(2-cyanoethyl)-N-ethyl-1-phenylmethanesulfonamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-N-ethyl-1-phenylmethanesulfonamide
PubChem CID54992479
Molecular FormulaC12H16N2O2S
Molecular Weight252.34 g/mol
Exact Mass252.09
IUPAC NameN-(2-cyanoethyl)-N-ethyl-1-phenylmethanesulfonamide
SMILESCCN(CCC#N)S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C12H16N2O2S/c1-2-14(10-6-9-13)17(15,16)11-12-7-4-3-5-8-12/h3-5,7-8H,2,6,10-11H2,1H3
InChIKeySDZPGZCSYCRTTP-UHFFFAOYSA-N
XLogP1.75
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-chlorophenyl)-N,N-bis(2-cyanoethyl)methanesulfonamide
CID 17257633
N-(2-cyanoethyl)-N-ethylnaphthalene-1-sulfonamide
CID 115684154
N-ethyl-N-fluoro-1-phenylmethanesulfonamide
CID 118574457
(2R)-2-[[2-cyanoethyl(ethyl)sulfamoyl]amino]-2-phenylacetic acid
CID 122069472
1-(2-cyanophenyl)-N-ethyl-N-propylmethanesulfonamide
CID 43268883
N-benzyl-N-(2-cyanoethyl)-2,3,5,6-tetramethylbenzenesulfonamide
CID 23853525
N-(3-aminopropyl)-1-phenyl-N-propylmethanesulfonamide
CID 43136946
N-(2-aminoethyl)-N-butyl-1-phenylmethanesulfonamide
CID 63766951
4-[2-cyanoethyl(ethyl)sulfamoyl]benzenesulfonyl fluoride
CID 114791502
N-(2-bromoethyl)-N-butyl-1-phenylmethanesulfonamide
CID 80669812
3-[2-cyanoethyl(ethyl)sulfamoyl]benzoic acid
CID 54876671
N-(2-aminoethyl)-N-methyl-1-phenylmethanesulfonamide
CID 61351029

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-N-ethyl-1-phenylmethanesulfonamide?
The IUPAC name of N-(2-cyanoethyl)-N-ethyl-1-phenylmethanesulfonamide (CID 54992479) is N-(2-cyanoethyl)-N-ethyl-1-phenylmethanesulfonamide.
What is the SMILES notation for N-(2-cyanoethyl)-N-ethyl-1-phenylmethanesulfonamide?
The canonical SMILES for N-(2-cyanoethyl)-N-ethyl-1-phenylmethanesulfonamide is CCN(CCC#N)S(=O)(=O)Cc1ccccc1.
What is the InChIKey of N-(2-cyanoethyl)-N-ethyl-1-phenylmethanesulfonamide?
The InChIKey is SDZPGZCSYCRTTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2S/c1-2-14(10-6-9-13)17(15,16)11-12-7-4-3-5-8-12/h3-5,7-8H,2,6,10-11H2,1H3.
What are the key properties of N-(2-cyanoethyl)-N-ethyl-1-phenylmethanesulfonamide?
N-(2-cyanoethyl)-N-ethyl-1-phenylmethanesulfonamide has a molecular weight of 252.34 g/mol, XLogP of 1.75, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-N-ethyl-1-phenylmethanesulfonamide is sourced from PubChem (CID 54992479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).