N-[(3-cyanophenyl)methyl]-2-methoxy-N-methylethanesulfonamide

C12H16N2O3S — CID 55153232

IUPACN-[(3-cyanophenyl)methyl]-2-methoxy-N-methylethanesulfonamide
SMILESCOCCS(=O)(=O)N(C)Cc1cccc(C#N)c1
InChIInChI=1S/C12H16N2O3S/c1-14(18(15,16)7-6-17-2)10-12-5-3-4-11(8-12)9-13/h3-5,8H,6-7,10H2,1-2H3
InChIKeyGVEUSMGGUXHJII-UHFFFAOYSA-N
MW268.34 g/mol
LogP0.97
Rot. Bonds6

About N-[(3-cyanophenyl)methyl]-2-methoxy-N-methylethanesulfonamide

N-[(3-cyanophenyl)methyl]-2-methoxy-N-methylethanesulfonamide (PubChem CID 55153232) has the molecular formula C12H16N2O3S and a molecular weight of 268.34 g/mol. Its IUPAC name is N-[(3-cyanophenyl)methyl]-2-methoxy-N-methylethanesulfonamide.

Molecular Properties

Compound NameN-[(3-cyanophenyl)methyl]-2-methoxy-N-methylethanesulfonamide
PubChem CID55153232
Molecular FormulaC12H16N2O3S
Molecular Weight268.34 g/mol
Exact Mass268.09
IUPAC NameN-[(3-cyanophenyl)methyl]-2-methoxy-N-methylethanesulfonamide
SMILESCOCCS(=O)(=O)N(C)Cc1cccc(C#N)c1
InChIInChI=1S/C12H16N2O3S/c1-14(18(15,16)7-6-17-2)10-12-5-3-4-11(8-12)9-13/h3-5,8H,6-7,10H2,1-2H3
InChIKeyGVEUSMGGUXHJII-UHFFFAOYSA-N
XLogP0.97
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-N-[(3-cyanophenyl)methyl]-N-methylbutane-1-sulfonamide
CID 116815295
N-[(3-bromophenyl)methyl]-2-methoxy-N-methylethanesulfonamide
CID 55014212
N-[(3-cyanophenyl)methyl]-1-cyclopropyl-N-methylmethanesulfonamide
CID 64987558
3-[[2-[2-(2-methoxyethoxy)ethoxy]ethyl-methylamino]methyl]benzonitrile
CID 104563017
methyl N-[(3-cyanophenyl)methyl-methylsulfamoyl]carbamate
CID 115874261
N-[(3-cyanophenyl)methyl]-2-methoxyethanesulfonamide
CID 55062177
3-[[3-(2-methoxyethoxy)propyl-methylamino]methyl]benzonitrile
CID 103409783
N-[(3-cyanophenyl)methyl]-N-methylpyrrolidine-1-sulfonamide
CID 62967428
1-cyano-3-[[cyclopropylsulfamoyl(methyl)amino]methyl]benzene
CID 113424588
N-[(3-cyanophenyl)methyl]-N-methyl-1H-pyrazole-4-sulfonamide
CID 47268104
1-(3-cyanophenyl)-N-(2-hydroxyethyl)-N-methylmethanesulfonamide
CID 54879646
2-amino-N-[(3-cyanophenyl)methyl]-5-methoxy-N-methylpentanamide
CID 81083572

Frequently Asked Questions

What is the IUPAC name of N-[(3-cyanophenyl)methyl]-2-methoxy-N-methylethanesulfonamide?
The IUPAC name of N-[(3-cyanophenyl)methyl]-2-methoxy-N-methylethanesulfonamide (CID 55153232) is N-[(3-cyanophenyl)methyl]-2-methoxy-N-methylethanesulfonamide.
What is the SMILES notation for N-[(3-cyanophenyl)methyl]-2-methoxy-N-methylethanesulfonamide?
The canonical SMILES for N-[(3-cyanophenyl)methyl]-2-methoxy-N-methylethanesulfonamide is COCCS(=O)(=O)N(C)Cc1cccc(C#N)c1.
What is the InChIKey of N-[(3-cyanophenyl)methyl]-2-methoxy-N-methylethanesulfonamide?
The InChIKey is GVEUSMGGUXHJII-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3S/c1-14(18(15,16)7-6-17-2)10-12-5-3-4-11(8-12)9-13/h3-5,8H,6-7,10H2,1-2H3.
What are the key properties of N-[(3-cyanophenyl)methyl]-2-methoxy-N-methylethanesulfonamide?
N-[(3-cyanophenyl)methyl]-2-methoxy-N-methylethanesulfonamide has a molecular weight of 268.34 g/mol, XLogP of 0.97, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-cyanophenyl)methyl]-2-methoxy-N-methylethanesulfonamide is sourced from PubChem (CID 55153232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).