[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] 4-chloro-3-(methylsulfamoyl)benzoate

C16H17ClN2O5S2 — CID 7823627

IUPAC[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] 4-chloro-3-(methylsulfamoyl)benzoate
SMILESCNS(=O)(=O)c1cc(C(=O)OCC(=O)N[C@@H](C)c2cccs2)ccc1Cl
InChIInChI=1S/C16H17ClN2O5S2/c1-10(13-4-3-7-25-13)19-15(20)9-24-16(21)11-5-6-12(17)14(8-11)26(22,23)18-2/h3-8,10,18H,9H2,1-2H3,(H,19,20)/t10-/m0/s1
InChIKeyNOWQQMFVHBXWHD-JTQLQIEISA-N
MW416.91 g/mol
LogP2.34
Rot. Bonds7

About [2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] 4-chloro-3-(methylsulfamoyl)benzoate

[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] 4-chloro-3-(methylsulfamoyl)benzoate (PubChem CID 7823627) has the molecular formula C16H17ClN2O5S2 and a molecular weight of 416.91 g/mol. Its IUPAC name is [2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] 4-chloro-3-(methylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] 4-chloro-3-(methylsulfamoyl)benzoate
PubChem CID7823627
Molecular FormulaC16H17ClN2O5S2
Molecular Weight416.91 g/mol
Exact Mass416.03
IUPAC Name[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] 4-chloro-3-(methylsulfamoyl)benzoate
SMILESCNS(=O)(=O)c1cc(C(=O)OCC(=O)N[C@@H](C)c2cccs2)ccc1Cl
InChIInChI=1S/C16H17ClN2O5S2/c1-10(13-4-3-7-25-13)19-15(20)9-24-16(21)11-5-6-12(17)14(8-11)26(22,23)18-2/h3-8,10,18H,9H2,1-2H3,(H,19,20)/t10-/m0/s1
InChIKeyNOWQQMFVHBXWHD-JTQLQIEISA-N
XLogP2.34
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.91
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] 4-chloro-3-(methylsulfamoyl)benzoate with MolForge

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Related Compounds

[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] 2-chloro-5-(methylsulfamoyl)benzoate
CID 7974913
[2-(methylamino)-2-oxoethyl] 4-chloro-3-(methylsulfamoyl)benzoate
CID 7823641
[2-[(3-methyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] 4-chloro-3-(methylsulfamoyl)benzoate
CID 16600981
1-O-methyl 4-O-[2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] benzene-1,4-dicarboxylate
CID 7296474
[2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] 4-hydroxybenzoate
CID 7776980
(2-anilino-2-oxoethyl) 4-chloro-3-(methylsulfamoyl)benzoate
CID 7823722
[2-oxo-2-(4-propan-2-ylphenyl)ethyl] 4-chloro-3-(methylsulfamoyl)benzoate
CID 7823745
phenacyl 4-chloro-3-(methylsulfamoyl)benzoate
CID 7823753
2-chloroprop-2-enyl 4-chloro-3-(methylsulfamoyl)benzoate
CID 27027293
[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] 5-chloro-2-fluorobenzoate
CID 8624862
[2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 8820003
[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] 2,3-dimethylquinoxaline-6-carboxylate
CID 8658032

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] 4-chloro-3-(methylsulfamoyl)benzoate?
The IUPAC name of [2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] 4-chloro-3-(methylsulfamoyl)benzoate (CID 7823627) is [2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] 4-chloro-3-(methylsulfamoyl)benzoate.
What is the SMILES notation for [2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] 4-chloro-3-(methylsulfamoyl)benzoate?
The canonical SMILES for [2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] 4-chloro-3-(methylsulfamoyl)benzoate is CNS(=O)(=O)c1cc(C(=O)OCC(=O)N[C@@H](C)c2cccs2)ccc1Cl.
What is the InChIKey of [2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] 4-chloro-3-(methylsulfamoyl)benzoate?
The InChIKey is NOWQQMFVHBXWHD-JTQLQIEISA-N. The full InChI is InChI=1S/C16H17ClN2O5S2/c1-10(13-4-3-7-25-13)19-15(20)9-24-16(21)11-5-6-12(17)14(8-11)26(22,23)18-2/h3-8,10,18H,9H2,1-2H3,(H,19,20)/t10-/m0/s1.
What are the key properties of [2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] 4-chloro-3-(methylsulfamoyl)benzoate?
[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] 4-chloro-3-(methylsulfamoyl)benzoate has a molecular weight of 416.91 g/mol, XLogP of 2.34, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] 4-chloro-3-(methylsulfamoyl)benzoate is sourced from PubChem (CID 7823627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).