[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-chloro-3-[methyl(phenyl)sulfamoyl]benzoate

C20H20ClN3O5S — CID 4000797

IUPAC[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-chloro-3-[methyl(phenyl)sulfamoyl]benzoate
SMILESCN(CCC#N)C(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)N(C)c2ccccc2)c1
InChIInChI=1S/C20H20ClN3O5S/c1-23(12-6-11-22)19(25)14-29-20(26)15-9-10-17(21)18(13-15)30(27,28)24(2)16-7-4-3-5-8-16/h3-5,7-10,13H,6,12,14H2,1-2H3
InChIKeyYCGVSTPZGMFMTG-UHFFFAOYSA-N
MW449.92 g/mol
LogP2.69
Rot. Bonds8

About [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-chloro-3-[methyl(phenyl)sulfamoyl]benzoate

[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-chloro-3-[methyl(phenyl)sulfamoyl]benzoate (PubChem CID 4000797) has the molecular formula C20H20ClN3O5S and a molecular weight of 449.92 g/mol. Its IUPAC name is [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-chloro-3-[methyl(phenyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-chloro-3-[methyl(phenyl)sulfamoyl]benzoate
PubChem CID4000797
Molecular FormulaC20H20ClN3O5S
Molecular Weight449.92 g/mol
Exact Mass449.08
IUPAC Name[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-chloro-3-[methyl(phenyl)sulfamoyl]benzoate
SMILESCN(CCC#N)C(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)N(C)c2ccccc2)c1
InChIInChI=1S/C20H20ClN3O5S/c1-23(12-6-11-22)19(25)14-29-20(26)15-9-10-17(21)18(13-15)30(27,28)24(2)16-7-4-3-5-8-16/h3-5,7-10,13H,6,12,14H2,1-2H3
InChIKeyYCGVSTPZGMFMTG-UHFFFAOYSA-N
XLogP2.69
TPSA107.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.92
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-chloro-3-(methylsulfamoyl)benzoate
CID 7823635
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate
CID 46787811
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-cyanobenzoate
CID 8018342
[2-oxo-2-(N-propan-2-ylanilino)ethyl] 4-chloro-3-methylsulfonylbenzoate
CID 41423539
phenyl 4-chloro-3-[(4-chlorophenyl)-methylsulfamoyl]benzoate
CID 2668465
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-methoxybenzoate
CID 7861849
[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 2-[methyl(phenyl)sulfamoyl]benzoate
CID 16514793
[2-[methyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl] 4-chloro-3-(diethylsulfamoyl)benzoate
CID 16521886
[2-[butyl(methyl)amino]-2-oxoethyl] 4-chloro-3-(methylsulfamoyl)benzoate
CID 9332349
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-(ethylsulfamoyl)benzoate
CID 7828073
4-chloro-3-[2-cyanoethyl-(3-methylphenyl)sulfamoyl]benzoic acid
CID 167956747
[2-[benzyl(methyl)amino]-2-oxoethyl] 2-chloro-5-[methyl(phenyl)sulfamoyl]benzoate
CID 2577371

Frequently Asked Questions

What is the IUPAC name of [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-chloro-3-[methyl(phenyl)sulfamoyl]benzoate?
The IUPAC name of [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-chloro-3-[methyl(phenyl)sulfamoyl]benzoate (CID 4000797) is [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-chloro-3-[methyl(phenyl)sulfamoyl]benzoate.
What is the SMILES notation for [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-chloro-3-[methyl(phenyl)sulfamoyl]benzoate?
The canonical SMILES for [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-chloro-3-[methyl(phenyl)sulfamoyl]benzoate is CN(CCC#N)C(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)N(C)c2ccccc2)c1.
What is the InChIKey of [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-chloro-3-[methyl(phenyl)sulfamoyl]benzoate?
The InChIKey is YCGVSTPZGMFMTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O5S/c1-23(12-6-11-22)19(25)14-29-20(26)15-9-10-17(21)18(13-15)30(27,28)24(2)16-7-4-3-5-8-16/h3-5,7-10,13H,6,12,14H2,1-2H3.
What are the key properties of [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-chloro-3-[methyl(phenyl)sulfamoyl]benzoate?
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-chloro-3-[methyl(phenyl)sulfamoyl]benzoate has a molecular weight of 449.92 g/mol, XLogP of 2.69, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-chloro-3-[methyl(phenyl)sulfamoyl]benzoate is sourced from PubChem (CID 4000797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).