2-cyano-N-[(3,4-dimethoxyphenyl)methyl]-N-ethylbenzenesulfonamide

C18H20N2O4S — CID 8801338

IUPAC2-cyano-N-[(3,4-dimethoxyphenyl)methyl]-N-ethylbenzenesulfonamide
SMILESCCN(Cc1ccc(OC)c(OC)c1)S(=O)(=O)c1ccccc1C#N
InChIInChI=1S/C18H20N2O4S/c1-4-20(13-14-9-10-16(23-2)17(11-14)24-3)25(21,22)18-8-6-5-7-15(18)12-19/h5-11H,4,13H2,1-3H3
InChIKeyUSEGHGPBSKOLHX-UHFFFAOYSA-N
MW360.44 g/mol
LogP2.79
Rot. Bonds7

About 2-cyano-N-[(3,4-dimethoxyphenyl)methyl]-N-ethylbenzenesulfonamide

2-cyano-N-[(3,4-dimethoxyphenyl)methyl]-N-ethylbenzenesulfonamide (PubChem CID 8801338) has the molecular formula C18H20N2O4S and a molecular weight of 360.44 g/mol. Its IUPAC name is 2-cyano-N-[(3,4-dimethoxyphenyl)methyl]-N-ethylbenzenesulfonamide.

Molecular Properties

Compound Name2-cyano-N-[(3,4-dimethoxyphenyl)methyl]-N-ethylbenzenesulfonamide
PubChem CID8801338
Molecular FormulaC18H20N2O4S
Molecular Weight360.44 g/mol
Exact Mass360.11
IUPAC Name2-cyano-N-[(3,4-dimethoxyphenyl)methyl]-N-ethylbenzenesulfonamide
SMILESCCN(Cc1ccc(OC)c(OC)c1)S(=O)(=O)c1ccccc1C#N
InChIInChI=1S/C18H20N2O4S/c1-4-20(13-14-9-10-16(23-2)17(11-14)24-3)25(21,22)18-8-6-5-7-15(18)12-19/h5-11H,4,13H2,1-3H3
InChIKeyUSEGHGPBSKOLHX-UHFFFAOYSA-N
XLogP2.79
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-cyano-N-[(3-methoxy-4-methylsulfanylphenyl)methyl]-N-methylbenzenesulfonamide
CID 47086291
2-cyano-N-ethyl-N-(2-methoxyethyl)benzenesulfonamide
CID 61384582
N-[(3,4-dimethoxyphenyl)methyl]-N,4-diethylbenzenesulfonamide
CID 8801363
4-chloro-N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-2-fluorobenzenesulfonamide
CID 8801326
2-[(3,4-dimethoxyphenyl)methyl-methylamino]benzonitrile
CID 78913551
4-chloro-N-[(3,4-dimethoxyphenyl)methyl]-N-ethylbenzenesulfonamide
CID 8801231
N-benzyl-N-ethyl-2-methoxy-5-(methylaminomethyl)benzenesulfonamide
CID 113241834
4-bromo-2,6-dichloro-N-[(3,4-dimethoxyphenyl)methyl]-N-ethylbenzenesulfonamide
CID 60594986
N-[(3,4-dimethoxyphenyl)methyl]-N-ethylpiperidine-1-sulfonamide
CID 30667701
N-ethyl-3,4-dimethoxy-N-[(3-methylphenyl)methyl]benzenesulfonamide
CID 3785219
N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-4-fluoro-3-nitrobenzenesulfonamide
CID 8801352
2-cyano-N,N-bis(thiophen-2-ylmethyl)benzenesulfonamide
CID 8801780

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-[(3,4-dimethoxyphenyl)methyl]-N-ethylbenzenesulfonamide?
The IUPAC name of 2-cyano-N-[(3,4-dimethoxyphenyl)methyl]-N-ethylbenzenesulfonamide (CID 8801338) is 2-cyano-N-[(3,4-dimethoxyphenyl)methyl]-N-ethylbenzenesulfonamide.
What is the SMILES notation for 2-cyano-N-[(3,4-dimethoxyphenyl)methyl]-N-ethylbenzenesulfonamide?
The canonical SMILES for 2-cyano-N-[(3,4-dimethoxyphenyl)methyl]-N-ethylbenzenesulfonamide is CCN(Cc1ccc(OC)c(OC)c1)S(=O)(=O)c1ccccc1C#N.
What is the InChIKey of 2-cyano-N-[(3,4-dimethoxyphenyl)methyl]-N-ethylbenzenesulfonamide?
The InChIKey is USEGHGPBSKOLHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4S/c1-4-20(13-14-9-10-16(23-2)17(11-14)24-3)25(21,22)18-8-6-5-7-15(18)12-19/h5-11H,4,13H2,1-3H3.
What are the key properties of 2-cyano-N-[(3,4-dimethoxyphenyl)methyl]-N-ethylbenzenesulfonamide?
2-cyano-N-[(3,4-dimethoxyphenyl)methyl]-N-ethylbenzenesulfonamide has a molecular weight of 360.44 g/mol, XLogP of 2.79, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-[(3,4-dimethoxyphenyl)methyl]-N-ethylbenzenesulfonamide is sourced from PubChem (CID 8801338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).