2-(2-cyano-N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)-N,N-diethylacetamide

C22H27N3O5S — CID 44580865

IUPAC2-(2-cyano-N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)-N,N-diethylacetamide
SMILESCCN(CC)C(=O)CN(c1ccc(C)cc1C#N)S(=O)(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C22H27N3O5S/c1-6-24(7-2)22(26)15-25(19-10-8-16(3)12-17(19)14-23)31(27,28)18-9-11-20(29-4)21(13-18)30-5/h8-13H,6-7,15H2,1-5H3
InChIKeyGSDMVFSJJRFYKW-UHFFFAOYSA-N
MW445.54 g/mol
LogP2.95
Rot. Bonds9

About 2-(2-cyano-N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)-N,N-diethylacetamide

2-(2-cyano-N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)-N,N-diethylacetamide (PubChem CID 44580865) has the molecular formula C22H27N3O5S and a molecular weight of 445.54 g/mol. Its IUPAC name is 2-(2-cyano-N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)-N,N-diethylacetamide.

Molecular Properties

Compound Name2-(2-cyano-N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)-N,N-diethylacetamide
PubChem CID44580865
Molecular FormulaC22H27N3O5S
Molecular Weight445.54 g/mol
Exact Mass445.17
IUPAC Name2-(2-cyano-N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)-N,N-diethylacetamide
SMILESCCN(CC)C(=O)CN(c1ccc(C)cc1C#N)S(=O)(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C22H27N3O5S/c1-6-24(7-2)22(26)15-25(19-10-8-16(3)12-17(19)14-23)31(27,28)18-9-11-20(29-4)21(13-18)30-5/h8-13H,6-7,15H2,1-5H3
InChIKeyGSDMVFSJJRFYKW-UHFFFAOYSA-N
XLogP2.95
TPSA99.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3,4-Dimethylphenyl)-2-[N-(2-phenylethyl)3,4-dimethoxybenzenesulfonamido]acetamide
CID 1208429
1-(3,4-Dimethoxyphenyl)sulfonyl-4-(2,4-dimethylphenyl)piperazine
CID 1262214
2-[N-(4-Methoxyphenyl)3,4-dimethoxybenzenesulfonamido]-N-(1-phenylethyl)acetamide
CID 2860019
N-(1-acetyl-3,4-dihydro-2H-quinolin-7-yl)-3,4-dimethoxybenzenesulfonamide
CID 7586249
3-(3,4-Dimethoxy-benzenesulfonyl)-1-(3,4-dimethyl-phenyl)-imidazolidine-2,4-dione
CID 10431323
2-(N-(2-cyano-5-(dimethylamino)phenyl)-3,4-dimethoxyphenylsulfonamido)-N,N-diethylacetamide
CID 24760748
N-[2-(azepan-1-yl)-2-oxoethyl]-3,4-dimethoxy-N-(4-methoxyphenyl)benzenesulfonamide
CID 985158
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methoxyanilino)-N-(2,5-dimethylphenyl)acetamide
CID 1109434
N~2~-[(3,4-dimethoxyphenyl)sulfonyl]-N~2~-methyl-N~1~-(4-methylphenyl)glycinamide
CID 1316104
N~2~-[(3,4-dimethoxyphenyl)sulfonyl]-N~1~-(3-methylbutyl)-N~2~-phenylglycinamide
CID 2205305
N-{2-[4-(4-Fluoro-phenyl)-piperazin-1-yl]-2-oxo-ethyl}-3,4-dimethoxy-N-methyl-benzenesulfonamide
CID 2946488
N-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-N-(4-fluorophenyl)-3,4-dimethoxybenzenesulfonamide
CID 2954480

Frequently Asked Questions

What is the IUPAC name of 2-(2-cyano-N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)-N,N-diethylacetamide?
The IUPAC name of 2-(2-cyano-N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)-N,N-diethylacetamide (CID 44580865) is 2-(2-cyano-N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)-N,N-diethylacetamide.
What is the SMILES notation for 2-(2-cyano-N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)-N,N-diethylacetamide?
The canonical SMILES for 2-(2-cyano-N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)-N,N-diethylacetamide is CCN(CC)C(=O)CN(c1ccc(C)cc1C#N)S(=O)(=O)c1ccc(OC)c(OC)c1.
What is the InChIKey of 2-(2-cyano-N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)-N,N-diethylacetamide?
The InChIKey is GSDMVFSJJRFYKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O5S/c1-6-24(7-2)22(26)15-25(19-10-8-16(3)12-17(19)14-23)31(27,28)18-9-11-20(29-4)21(13-18)30-5/h8-13H,6-7,15H2,1-5H3.
What are the key properties of 2-(2-cyano-N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)-N,N-diethylacetamide?
2-(2-cyano-N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)-N,N-diethylacetamide has a molecular weight of 445.54 g/mol, XLogP of 2.95, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyano-N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)-N,N-diethylacetamide is sourced from PubChem (CID 44580865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).