[2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 1-methyl-4-(methylsulfamoyl)pyrrole-2-carboxylate

C18H19ClN4O5S — CID 55501837

IUPAC[2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 1-methyl-4-(methylsulfamoyl)pyrrole-2-carboxylate
SMILESCNS(=O)(=O)c1cc(C(=O)OCC(=O)N(CCC#N)c2cccc(Cl)c2)n(C)c1
InChIInChI=1S/C18H19ClN4O5S/c1-21-29(26,27)15-10-16(22(2)11-15)18(25)28-12-17(24)23(8-4-7-20)14-6-3-5-13(19)9-14/h3,5-6,9-11,21H,4,8,12H2,1-2H3
InChIKeyLVWNCNXKKZRVIL-UHFFFAOYSA-N
MW438.89 g/mol
LogP1.69
Rot. Bonds8

About [2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 1-methyl-4-(methylsulfamoyl)pyrrole-2-carboxylate

[2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 1-methyl-4-(methylsulfamoyl)pyrrole-2-carboxylate (PubChem CID 55501837) has the molecular formula C18H19ClN4O5S and a molecular weight of 438.89 g/mol. Its IUPAC name is [2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 1-methyl-4-(methylsulfamoyl)pyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 1-methyl-4-(methylsulfamoyl)pyrrole-2-carboxylate
PubChem CID55501837
Molecular FormulaC18H19ClN4O5S
Molecular Weight438.89 g/mol
Exact Mass438.08
IUPAC Name[2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 1-methyl-4-(methylsulfamoyl)pyrrole-2-carboxylate
SMILESCNS(=O)(=O)c1cc(C(=O)OCC(=O)N(CCC#N)c2cccc(Cl)c2)n(C)c1
InChIInChI=1S/C18H19ClN4O5S/c1-21-29(26,27)15-10-16(22(2)11-15)18(25)28-12-17(24)23(8-4-7-20)14-6-3-5-13(19)9-14/h3,5-6,9-11,21H,4,8,12H2,1-2H3
InChIKeyLVWNCNXKKZRVIL-UHFFFAOYSA-N
XLogP1.69
TPSA121.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.89
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-hydroxybenzoate
CID 29357817
[2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 5-(diethylsulfamoyl)-2-methylbenzoate
CID 42985621
[2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-chloro-1H-pyrrole-2-carboxylate
CID 43051020
[2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 42985538
[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-[N-(cyanomethyl)anilino]-2-oxoethyl] 4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxylate
CID 46648720
[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] 2-[(3-methoxybenzoyl)amino]acetate
CID 41215375
N-(3-chlorophenyl)-N-(2-cyanoethyl)-2-(4-cyanophenoxy)acetamide
CID 2469813
[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 3-(ethylsulfamoyl)benzoate
CID 42987140
[2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 5-methyl-1-pyridin-2-ylpyrazole-4-carboxylate
CID 55629374

Frequently Asked Questions

What is the IUPAC name of [2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 1-methyl-4-(methylsulfamoyl)pyrrole-2-carboxylate?
The IUPAC name of [2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 1-methyl-4-(methylsulfamoyl)pyrrole-2-carboxylate (CID 55501837) is [2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 1-methyl-4-(methylsulfamoyl)pyrrole-2-carboxylate.
What is the SMILES notation for [2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 1-methyl-4-(methylsulfamoyl)pyrrole-2-carboxylate?
The canonical SMILES for [2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 1-methyl-4-(methylsulfamoyl)pyrrole-2-carboxylate is CNS(=O)(=O)c1cc(C(=O)OCC(=O)N(CCC#N)c2cccc(Cl)c2)n(C)c1.
What is the InChIKey of [2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 1-methyl-4-(methylsulfamoyl)pyrrole-2-carboxylate?
The InChIKey is LVWNCNXKKZRVIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN4O5S/c1-21-29(26,27)15-10-16(22(2)11-15)18(25)28-12-17(24)23(8-4-7-20)14-6-3-5-13(19)9-14/h3,5-6,9-11,21H,4,8,12H2,1-2H3.
What are the key properties of [2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 1-methyl-4-(methylsulfamoyl)pyrrole-2-carboxylate?
[2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 1-methyl-4-(methylsulfamoyl)pyrrole-2-carboxylate has a molecular weight of 438.89 g/mol, XLogP of 1.69, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 1-methyl-4-(methylsulfamoyl)pyrrole-2-carboxylate is sourced from PubChem (CID 55501837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).