2-(2-chloro-5-cyano-N-(3,4-dimethoxyphenyl)sulfonylanilino)-N,N-diethylacetamide

C21H24ClN3O5S — CID 44580810

IUPAC2-(2-chloro-5-cyano-N-(3,4-dimethoxyphenyl)sulfonylanilino)-N,N-diethylacetamide
SMILESCCN(CC)C(=O)CN(c1cc(C#N)ccc1Cl)S(=O)(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C21H24ClN3O5S/c1-5-24(6-2)21(26)14-25(18-11-15(13-23)7-9-17(18)22)31(27,28)16-8-10-19(29-3)20(12-16)30-4/h7-12H,5-6,14H2,1-4H3
InChIKeySVSITUVEUCFUJX-UHFFFAOYSA-N
MW465.96 g/mol
LogP3.29
Rot. Bonds9

About 2-(2-chloro-5-cyano-N-(3,4-dimethoxyphenyl)sulfonylanilino)-N,N-diethylacetamide

2-(2-chloro-5-cyano-N-(3,4-dimethoxyphenyl)sulfonylanilino)-N,N-diethylacetamide (PubChem CID 44580810) has the molecular formula C21H24ClN3O5S and a molecular weight of 465.96 g/mol. Its IUPAC name is 2-(2-chloro-5-cyano-N-(3,4-dimethoxyphenyl)sulfonylanilino)-N,N-diethylacetamide.

Molecular Properties

Compound Name2-(2-chloro-5-cyano-N-(3,4-dimethoxyphenyl)sulfonylanilino)-N,N-diethylacetamide
PubChem CID44580810
Molecular FormulaC21H24ClN3O5S
Molecular Weight465.96 g/mol
Exact Mass465.11
IUPAC Name2-(2-chloro-5-cyano-N-(3,4-dimethoxyphenyl)sulfonylanilino)-N,N-diethylacetamide
SMILESCCN(CC)C(=O)CN(c1cc(C#N)ccc1Cl)S(=O)(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C21H24ClN3O5S/c1-5-24(6-2)21(26)14-25(18-11-15(13-23)7-9-17(18)22)31(27,28)16-8-10-19(29-3)20(12-16)30-4/h7-12H,5-6,14H2,1-4H3
InChIKeySVSITUVEUCFUJX-UHFFFAOYSA-N
XLogP3.29
TPSA99.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.96
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-5-cyano-N-(3,4-dimethoxyphenyl)sulfonylanilino)-N,N-diethylacetamide?
The IUPAC name of 2-(2-chloro-5-cyano-N-(3,4-dimethoxyphenyl)sulfonylanilino)-N,N-diethylacetamide (CID 44580810) is 2-(2-chloro-5-cyano-N-(3,4-dimethoxyphenyl)sulfonylanilino)-N,N-diethylacetamide.
What is the SMILES notation for 2-(2-chloro-5-cyano-N-(3,4-dimethoxyphenyl)sulfonylanilino)-N,N-diethylacetamide?
The canonical SMILES for 2-(2-chloro-5-cyano-N-(3,4-dimethoxyphenyl)sulfonylanilino)-N,N-diethylacetamide is CCN(CC)C(=O)CN(c1cc(C#N)ccc1Cl)S(=O)(=O)c1ccc(OC)c(OC)c1.
What is the InChIKey of 2-(2-chloro-5-cyano-N-(3,4-dimethoxyphenyl)sulfonylanilino)-N,N-diethylacetamide?
The InChIKey is SVSITUVEUCFUJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O5S/c1-5-24(6-2)21(26)14-25(18-11-15(13-23)7-9-17(18)22)31(27,28)16-8-10-19(29-3)20(12-16)30-4/h7-12H,5-6,14H2,1-4H3.
What are the key properties of 2-(2-chloro-5-cyano-N-(3,4-dimethoxyphenyl)sulfonylanilino)-N,N-diethylacetamide?
2-(2-chloro-5-cyano-N-(3,4-dimethoxyphenyl)sulfonylanilino)-N,N-diethylacetamide has a molecular weight of 465.96 g/mol, XLogP of 3.29, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-5-cyano-N-(3,4-dimethoxyphenyl)sulfonylanilino)-N,N-diethylacetamide is sourced from PubChem (CID 44580810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).