[2-(butylamino)-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate

C13H17ClN2O5S — CID 2461830

IUPAC[2-(butylamino)-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate
SMILESCCCCNC(=O)COC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1
InChIInChI=1S/C13H17ClN2O5S/c1-2-3-6-16-12(17)8-21-13(18)9-4-5-10(14)11(7-9)22(15,19)20/h4-5,7H,2-3,6,8H2,1H3,(H,16,17)(H2,15,19,20)
InChIKeyQAVFYAKBVMTOPD-UHFFFAOYSA-N
MW348.81 g/mol
LogP1.06
Rot. Bonds7

About [2-(butylamino)-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate

[2-(butylamino)-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate (PubChem CID 2461830) has the molecular formula C13H17ClN2O5S and a molecular weight of 348.81 g/mol. Its IUPAC name is [2-(butylamino)-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate.

Molecular Properties

Compound Name[2-(butylamino)-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate
PubChem CID2461830
Molecular FormulaC13H17ClN2O5S
Molecular Weight348.81 g/mol
Exact Mass348.05
IUPAC Name[2-(butylamino)-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate
SMILESCCCCNC(=O)COC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1
InChIInChI=1S/C13H17ClN2O5S/c1-2-3-6-16-12(17)8-21-13(18)9-4-5-10(14)11(7-9)22(15,19)20/h4-5,7H,2-3,6,8H2,1H3,(H,16,17)(H2,15,19,20)
InChIKeyQAVFYAKBVMTOPD-UHFFFAOYSA-N
XLogP1.06
TPSA115.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.81
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(Cyclopentylamino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 2095647
[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-[2-Cyanoethyl(methyl)amino]-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate
CID 2114721
[2-Oxo-2-(propan-2-ylamino)ethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2363938
2-[[3-(Dimethylsulfamoyl)benzoyl]amino]ethyl 2-chloro-4,5-difluorobenzoate
CID 2373187
[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

Frequently Asked Questions

What is the IUPAC name of [2-(butylamino)-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate?
The IUPAC name of [2-(butylamino)-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate (CID 2461830) is [2-(butylamino)-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate.
What is the SMILES notation for [2-(butylamino)-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate?
The canonical SMILES for [2-(butylamino)-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate is CCCCNC(=O)COC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1.
What is the InChIKey of [2-(butylamino)-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate?
The InChIKey is QAVFYAKBVMTOPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O5S/c1-2-3-6-16-12(17)8-21-13(18)9-4-5-10(14)11(7-9)22(15,19)20/h4-5,7H,2-3,6,8H2,1H3,(H,16,17)(H2,15,19,20).
What are the key properties of [2-(butylamino)-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate?
[2-(butylamino)-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate has a molecular weight of 348.81 g/mol, XLogP of 1.06, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(butylamino)-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate is sourced from PubChem (CID 2461830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).