[2-(benzylamino)-2-oxoethyl] 3-[(4-chlorophenyl)sulfonylamino]propanoate

C18H19ClN2O5S — CID 4781337

IUPAC[2-(benzylamino)-2-oxoethyl] 3-[(4-chlorophenyl)sulfonylamino]propanoate
SMILESO=C(COC(=O)CCNS(=O)(=O)c1ccc(Cl)cc1)NCc1ccccc1
InChIInChI=1S/C18H19ClN2O5S/c19-15-6-8-16(9-7-15)27(24,25)21-11-10-18(23)26-13-17(22)20-12-14-4-2-1-3-5-14/h1-9,21H,10-13H2,(H,20,22)
InChIKeyCXGKTJVBXSPEAQ-UHFFFAOYSA-N
MW410.88 g/mol
LogP1.87
Rot. Bonds9

About [2-(benzylamino)-2-oxoethyl] 3-[(4-chlorophenyl)sulfonylamino]propanoate

[2-(benzylamino)-2-oxoethyl] 3-[(4-chlorophenyl)sulfonylamino]propanoate (PubChem CID 4781337) has the molecular formula C18H19ClN2O5S and a molecular weight of 410.88 g/mol. Its IUPAC name is [2-(benzylamino)-2-oxoethyl] 3-[(4-chlorophenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Name[2-(benzylamino)-2-oxoethyl] 3-[(4-chlorophenyl)sulfonylamino]propanoate
PubChem CID4781337
Molecular FormulaC18H19ClN2O5S
Molecular Weight410.88 g/mol
Exact Mass410.07
IUPAC Name[2-(benzylamino)-2-oxoethyl] 3-[(4-chlorophenyl)sulfonylamino]propanoate
SMILESO=C(COC(=O)CCNS(=O)(=O)c1ccc(Cl)cc1)NCc1ccccc1
InChIInChI=1S/C18H19ClN2O5S/c19-15-6-8-16(9-7-15)27(24,25)21-11-10-18(23)26-13-17(22)20-12-14-4-2-1-3-5-14/h1-9,21H,10-13H2,(H,20,22)
InChIKeyCXGKTJVBXSPEAQ-UHFFFAOYSA-N
XLogP1.87
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.88
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-oxo-2-(2-phenylethylamino)ethyl] 3-(benzenesulfonamido)propanoate
CID 7913064
[2-(4-chloroanilino)-2-oxoethyl] 3-(benzenesulfonamido)propanoate
CID 8574931
3-[4-(benzylsulfamoyl)phenyl]-N-[(4-chlorophenyl)methyl]propanamide
CID 126257588
(4-chlorophenyl)methyl 3-(benzenesulfonamido)propanoate
CID 7913012
[2-(benzylamino)-2-oxoethyl] 2-(4-chlorophenyl)acetate
CID 2080167
[2-oxo-2-(2-phenylethylamino)ethyl] 3-(4-chlorophenyl)sulfonylpropanoate
CID 2405340
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3-[(4-chlorophenyl)sulfonylamino]propanoate
CID 7738856
N-[(4-chlorophenyl)methyl]-3-[(4-methoxyphenyl)sulfonylamino]propanamide
CID 17192707
[2-(diethylamino)-2-oxoethyl] 3-[(4-chlorophenyl)sulfonylamino]propanoate
CID 7738869
propyl 3-[(4-chlorophenyl)sulfonylamino]propanoate
CID 43020880
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-[(4-chlorophenyl)sulfonylamino]propanoate
CID 2467735
[2-(3,4-dichlorophenyl)-2-oxoethyl] 3-[(4-chlorophenyl)sulfonylamino]propanoate
CID 34780491

Frequently Asked Questions

What is the IUPAC name of [2-(benzylamino)-2-oxoethyl] 3-[(4-chlorophenyl)sulfonylamino]propanoate?
The IUPAC name of [2-(benzylamino)-2-oxoethyl] 3-[(4-chlorophenyl)sulfonylamino]propanoate (CID 4781337) is [2-(benzylamino)-2-oxoethyl] 3-[(4-chlorophenyl)sulfonylamino]propanoate.
What is the SMILES notation for [2-(benzylamino)-2-oxoethyl] 3-[(4-chlorophenyl)sulfonylamino]propanoate?
The canonical SMILES for [2-(benzylamino)-2-oxoethyl] 3-[(4-chlorophenyl)sulfonylamino]propanoate is O=C(COC(=O)CCNS(=O)(=O)c1ccc(Cl)cc1)NCc1ccccc1.
What is the InChIKey of [2-(benzylamino)-2-oxoethyl] 3-[(4-chlorophenyl)sulfonylamino]propanoate?
The InChIKey is CXGKTJVBXSPEAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O5S/c19-15-6-8-16(9-7-15)27(24,25)21-11-10-18(23)26-13-17(22)20-12-14-4-2-1-3-5-14/h1-9,21H,10-13H2,(H,20,22).
What are the key properties of [2-(benzylamino)-2-oxoethyl] 3-[(4-chlorophenyl)sulfonylamino]propanoate?
[2-(benzylamino)-2-oxoethyl] 3-[(4-chlorophenyl)sulfonylamino]propanoate has a molecular weight of 410.88 g/mol, XLogP of 1.87, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzylamino)-2-oxoethyl] 3-[(4-chlorophenyl)sulfonylamino]propanoate is sourced from PubChem (CID 4781337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).