[2-oxo-2-(prop-2-enylamino)ethyl] 4-chloro-3-sulfamoylbenzoate

C12H13ClN2O5S — CID 2534457

IUPAC[2-oxo-2-(prop-2-enylamino)ethyl] 4-chloro-3-sulfamoylbenzoate
SMILESC=CCNC(=O)COC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1
InChIInChI=1S/C12H13ClN2O5S/c1-2-5-15-11(16)7-20-12(17)8-3-4-9(13)10(6-8)21(14,18)19/h2-4,6H,1,5,7H2,(H,15,16)(H2,14,18,19)
InChIKeyHEXKWUBHIPLQIB-UHFFFAOYSA-N
MW332.77 g/mol
LogP0.45
Rot. Bonds6

About [2-oxo-2-(prop-2-enylamino)ethyl] 4-chloro-3-sulfamoylbenzoate

[2-oxo-2-(prop-2-enylamino)ethyl] 4-chloro-3-sulfamoylbenzoate (PubChem CID 2534457) has the molecular formula C12H13ClN2O5S and a molecular weight of 332.77 g/mol. Its IUPAC name is [2-oxo-2-(prop-2-enylamino)ethyl] 4-chloro-3-sulfamoylbenzoate.

Molecular Properties

Compound Name[2-oxo-2-(prop-2-enylamino)ethyl] 4-chloro-3-sulfamoylbenzoate
PubChem CID2534457
Molecular FormulaC12H13ClN2O5S
Molecular Weight332.77 g/mol
Exact Mass332.02
IUPAC Name[2-oxo-2-(prop-2-enylamino)ethyl] 4-chloro-3-sulfamoylbenzoate
SMILESC=CCNC(=O)COC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1
InChIInChI=1S/C12H13ClN2O5S/c1-2-5-15-11(16)7-20-12(17)8-3-4-9(13)10(6-8)21(14,18)19/h2-4,6H,1,5,7H2,(H,15,16)(H2,14,18,19)
InChIKeyHEXKWUBHIPLQIB-UHFFFAOYSA-N
XLogP0.45
TPSA115.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.77
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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-[2-Cyanoethyl(methyl)amino]-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate
CID 2114721
[2-(Cyclohexylamino)-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2433528
[2-[(4-Chlorophenyl)methylamino]-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2433615
[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
[2-(Cyclopropylamino)-2-oxoethyl] 3-(benzylsulfamoyl)-4-chlorobenzoate
CID 2599570

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(prop-2-enylamino)ethyl] 4-chloro-3-sulfamoylbenzoate?
The IUPAC name of [2-oxo-2-(prop-2-enylamino)ethyl] 4-chloro-3-sulfamoylbenzoate (CID 2534457) is [2-oxo-2-(prop-2-enylamino)ethyl] 4-chloro-3-sulfamoylbenzoate.
What is the SMILES notation for [2-oxo-2-(prop-2-enylamino)ethyl] 4-chloro-3-sulfamoylbenzoate?
The canonical SMILES for [2-oxo-2-(prop-2-enylamino)ethyl] 4-chloro-3-sulfamoylbenzoate is C=CCNC(=O)COC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1.
What is the InChIKey of [2-oxo-2-(prop-2-enylamino)ethyl] 4-chloro-3-sulfamoylbenzoate?
The InChIKey is HEXKWUBHIPLQIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O5S/c1-2-5-15-11(16)7-20-12(17)8-3-4-9(13)10(6-8)21(14,18)19/h2-4,6H,1,5,7H2,(H,15,16)(H2,14,18,19).
What are the key properties of [2-oxo-2-(prop-2-enylamino)ethyl] 4-chloro-3-sulfamoylbenzoate?
[2-oxo-2-(prop-2-enylamino)ethyl] 4-chloro-3-sulfamoylbenzoate has a molecular weight of 332.77 g/mol, XLogP of 0.45, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(prop-2-enylamino)ethyl] 4-chloro-3-sulfamoylbenzoate is sourced from PubChem (CID 2534457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).