[2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 5-(diethylsulfamoyl)-2-methylbenzoate

C23H26ClN3O5S — CID 42985621

IUPAC[2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 5-(diethylsulfamoyl)-2-methylbenzoate
SMILESCCN(CC)S(=O)(=O)c1ccc(C)c(C(=O)OCC(=O)N(CCC#N)c2cccc(Cl)c2)c1
InChIInChI=1S/C23H26ClN3O5S/c1-4-26(5-2)33(30,31)20-11-10-17(3)21(15-20)23(29)32-16-22(28)27(13-7-12-25)19-9-6-8-18(24)14-19/h6,8-11,14-15H,4-5,7,13,16H2,1-3H3
InChIKeyOAWBZGDXSCSQLU-UHFFFAOYSA-N
MW492.00 g/mol
LogP3.78
Rot. Bonds10

About [2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 5-(diethylsulfamoyl)-2-methylbenzoate

[2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 5-(diethylsulfamoyl)-2-methylbenzoate (PubChem CID 42985621) has the molecular formula C23H26ClN3O5S and a molecular weight of 492.00 g/mol. Its IUPAC name is [2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 5-(diethylsulfamoyl)-2-methylbenzoate.

Molecular Properties

Compound Name[2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 5-(diethylsulfamoyl)-2-methylbenzoate
PubChem CID42985621
Molecular FormulaC23H26ClN3O5S
Molecular Weight492.00 g/mol
Exact Mass491.13
IUPAC Name[2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 5-(diethylsulfamoyl)-2-methylbenzoate
SMILESCCN(CC)S(=O)(=O)c1ccc(C)c(C(=O)OCC(=O)N(CCC#N)c2cccc(Cl)c2)c1
InChIInChI=1S/C23H26ClN3O5S/c1-4-26(5-2)33(30,31)20-11-10-17(3)21(15-20)23(29)32-16-22(28)27(13-7-12-25)19-9-6-8-18(24)14-19/h6,8-11,14-15H,4-5,7,13,16H2,1-3H3
InChIKeyOAWBZGDXSCSQLU-UHFFFAOYSA-N
XLogP3.78
TPSA107.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.00
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-hydroxybenzoate
CID 29357817
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-methyl-5-[(3-methylphenyl)sulfamoyl]benzoate
CID 41399072
[2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 1-methyl-4-(methylsulfamoyl)pyrrole-2-carboxylate
CID 55501837
[2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 3-(diethylsulfamoyl)benzoate
CID 55313369
[2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-chloro-1H-pyrrole-2-carboxylate
CID 43051020
N-(2-cyanoethyl)-5-(diethylsulfamoyl)-N-(4-ethoxyphenyl)-2-methylbenzamide
CID 55378041
[2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 5-methyl-1-pyridin-2-ylpyrazole-4-carboxylate
CID 55629374
[2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-(3,5-dimethylpyrazol-1-yl)acetate
CID 55502060
[2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] quinoline-2-carboxylate
CID 7812962
[2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]propanoate
CID 55307078
[2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-(2-methyl-1,3-thiazol-4-yl)acetate
CID 55328115
[2-(dimethylamino)-2-oxoethyl] 2-chloro-5-(diethylsulfamoyl)benzoate
CID 7981376

Frequently Asked Questions

What is the IUPAC name of [2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 5-(diethylsulfamoyl)-2-methylbenzoate?
The IUPAC name of [2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 5-(diethylsulfamoyl)-2-methylbenzoate (CID 42985621) is [2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 5-(diethylsulfamoyl)-2-methylbenzoate.
What is the SMILES notation for [2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 5-(diethylsulfamoyl)-2-methylbenzoate?
The canonical SMILES for [2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 5-(diethylsulfamoyl)-2-methylbenzoate is CCN(CC)S(=O)(=O)c1ccc(C)c(C(=O)OCC(=O)N(CCC#N)c2cccc(Cl)c2)c1.
What is the InChIKey of [2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 5-(diethylsulfamoyl)-2-methylbenzoate?
The InChIKey is OAWBZGDXSCSQLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN3O5S/c1-4-26(5-2)33(30,31)20-11-10-17(3)21(15-20)23(29)32-16-22(28)27(13-7-12-25)19-9-6-8-18(24)14-19/h6,8-11,14-15H,4-5,7,13,16H2,1-3H3.
What are the key properties of [2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 5-(diethylsulfamoyl)-2-methylbenzoate?
[2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 5-(diethylsulfamoyl)-2-methylbenzoate has a molecular weight of 492.00 g/mol, XLogP of 3.78, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 5-(diethylsulfamoyl)-2-methylbenzoate is sourced from PubChem (CID 42985621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).