[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 3-(4-chlorophenyl)sulfanylpropanoate

C19H21ClN2O5S2 — CID 5213585

IUPAC[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 3-(4-chlorophenyl)sulfanylpropanoate
SMILESNS(=O)(=O)c1ccc(CCNC(=O)COC(=O)CCSc2ccc(Cl)cc2)cc1
InChIInChI=1S/C19H21ClN2O5S2/c20-15-3-5-16(6-4-15)28-12-10-19(24)27-13-18(23)22-11-9-14-1-7-17(8-2-14)29(21,25)26/h1-8H,9-13H2,(H,22,23)(H2,21,25,26)
InChIKeyAEWKQYITRYMMHD-UHFFFAOYSA-N
MW456.97 g/mol
LogP2.37
Rot. Bonds10

About [2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 3-(4-chlorophenyl)sulfanylpropanoate

[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 3-(4-chlorophenyl)sulfanylpropanoate (PubChem CID 5213585) has the molecular formula C19H21ClN2O5S2 and a molecular weight of 456.97 g/mol. Its IUPAC name is [2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 3-(4-chlorophenyl)sulfanylpropanoate.

Molecular Properties

Compound Name[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 3-(4-chlorophenyl)sulfanylpropanoate
PubChem CID5213585
Molecular FormulaC19H21ClN2O5S2
Molecular Weight456.97 g/mol
Exact Mass456.06
IUPAC Name[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 3-(4-chlorophenyl)sulfanylpropanoate
SMILESNS(=O)(=O)c1ccc(CCNC(=O)COC(=O)CCSc2ccc(Cl)cc2)cc1
InChIInChI=1S/C19H21ClN2O5S2/c20-15-3-5-16(6-4-15)28-12-10-19(24)27-13-18(23)22-11-9-14-1-7-17(8-2-14)29(21,25)26/h1-8H,9-13H2,(H,22,23)(H2,21,25,26)
InChIKeyAEWKQYITRYMMHD-UHFFFAOYSA-N
XLogP2.37
TPSA115.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.97
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(Benzylamino)-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate
CID 2081530
[2-[(2-Chlorophenyl)methylamino]-2-oxoethyl] 3-phenylsulfanylpropanoate
CID 2339636
[2-(Cyclohexylamino)-2-oxoethyl] 3-(4-chlorophenyl)sulfonylpropanoate
CID 2379633
[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 2398642
[2-[(4-Chlorophenyl)methylamino]-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate
CID 2432823
[2-[2-(2,4-Dichlorophenyl)ethylamino]-2-oxoethyl] 3-(4-chlorophenyl)sulfonylpropanoate
CID 2455655
2-(4-chlorophenyl)sulfanyl-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 2531282
[2-Oxo-2-(2-phenylethylamino)ethyl] 3-(4-methylphenyl)sulfonylpropanoate
CID 16496039
[2-Oxo-2-(2-phenylethylamino)ethyl] 2-(4-chlorophenyl)sulfanylacetate
CID 25163249
[2-Oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 2-(2,4-dimethylphenyl)sulfanylacetate
CID 4843143
[2-(Benzylamino)-2-oxoethyl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate
CID 2417702
N-{2-[4-(aminosulfonyl)phenyl]ethyl}-1-[(4-chlorophenyl)sulfonyl]cyclopropanecarboxamide
CID 15996712

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 3-(4-chlorophenyl)sulfanylpropanoate?
The IUPAC name of [2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 3-(4-chlorophenyl)sulfanylpropanoate (CID 5213585) is [2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 3-(4-chlorophenyl)sulfanylpropanoate.
What is the SMILES notation for [2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 3-(4-chlorophenyl)sulfanylpropanoate?
The canonical SMILES for [2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 3-(4-chlorophenyl)sulfanylpropanoate is NS(=O)(=O)c1ccc(CCNC(=O)COC(=O)CCSc2ccc(Cl)cc2)cc1.
What is the InChIKey of [2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 3-(4-chlorophenyl)sulfanylpropanoate?
The InChIKey is AEWKQYITRYMMHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O5S2/c20-15-3-5-16(6-4-15)28-12-10-19(24)27-13-18(23)22-11-9-14-1-7-17(8-2-14)29(21,25)26/h1-8H,9-13H2,(H,22,23)(H2,21,25,26).
What are the key properties of [2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 3-(4-chlorophenyl)sulfanylpropanoate?
[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 3-(4-chlorophenyl)sulfanylpropanoate has a molecular weight of 456.97 g/mol, XLogP of 2.37, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 3-(4-chlorophenyl)sulfanylpropanoate is sourced from PubChem (CID 5213585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).