[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate

C13H14ClN3O5S — CID 2114721

IUPAC[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate
SMILESCN(CCC#N)C(=O)COC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1
InChIInChI=1S/C13H14ClN3O5S/c1-17(6-2-5-15)12(18)8-22-13(19)9-3-4-10(14)11(7-9)23(16,20)21/h3-4,7H,2,6,8H2,1H3,(H2,16,20,21)
InChIKeyYXDWWBMHAOAYDL-UHFFFAOYSA-N
MW359.79 g/mol
LogP0.52
Rot. Bonds6

About [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate

[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate (PubChem CID 2114721) has the molecular formula C13H14ClN3O5S and a molecular weight of 359.79 g/mol. Its IUPAC name is [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate.

Molecular Properties

Compound Name[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate
PubChem CID2114721
Molecular FormulaC13H14ClN3O5S
Molecular Weight359.79 g/mol
Exact Mass359.03
IUPAC Name[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate
SMILESCN(CCC#N)C(=O)COC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1
InChIInChI=1S/C13H14ClN3O5S/c1-17(6-2-5-15)12(18)8-22-13(19)9-3-4-10(14)11(7-9)23(16,20)21/h3-4,7H,2,6,8H2,1H3,(H2,16,20,21)
InChIKeyYXDWWBMHAOAYDL-UHFFFAOYSA-N
XLogP0.52
TPSA130.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.79
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-Oxo-2-(prop-2-enylamino)ethyl] 4-chloro-3-sulfamoylbenzoate
CID 2534457
[2-[(1,1-Dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate
CID 4663385
4-Chloro-3-(1-pyrrolidinylsulfonyl)benzoic acid [2-(butylamino)-2-oxoethyl] ester
CID 2434904
Methyl 4-chloro-3-[(diethylamino)sulfonyl]benzoate
CID 797030
(2-Morpholin-4-yl-2-oxoethyl) 2,4-dichloro-5-(2-methylpropylsulfamoyl)benzoate
CID 2099376
(2-Morpholin-4-yl-2-oxoethyl) 2,4-dichloro-5-morpholin-4-ylsulfonylbenzoate
CID 2432075
[2-(Cyclohexylamino)-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2433528
[2-(Azepan-1-yl)-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2434592
[2-(Butylamino)-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate
CID 2461830
[2-(Cyclohexylamino)-2-oxoethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate
CID 2514244
[2-[Di(propan-2-yl)amino]-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate
CID 2534754
[2-(Benzylamino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate
CID 2550536

Frequently Asked Questions

What is the IUPAC name of [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate?
The IUPAC name of [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate (CID 2114721) is [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate.
What is the SMILES notation for [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate?
The canonical SMILES for [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate is CN(CCC#N)C(=O)COC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1.
What is the InChIKey of [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate?
The InChIKey is YXDWWBMHAOAYDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O5S/c1-17(6-2-5-15)12(18)8-22-13(19)9-3-4-10(14)11(7-9)23(16,20)21/h3-4,7H,2,6,8H2,1H3,(H2,16,20,21).
What are the key properties of [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate?
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate has a molecular weight of 359.79 g/mol, XLogP of 0.52, 6 rotatable bonds, 1 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-sulfamoylbenzoate is sourced from PubChem (CID 2114721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).