[2-(4-chlorophenyl)-2-oxoethyl] 3-(benzenesulfonamido)propanoate

C17H16ClNO5S — CID 8574869

IUPAC[2-(4-chlorophenyl)-2-oxoethyl] 3-(benzenesulfonamido)propanoate
SMILESO=C(CCNS(=O)(=O)c1ccccc1)OCC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C17H16ClNO5S/c18-14-8-6-13(7-9-14)16(20)12-24-17(21)10-11-19-25(22,23)15-4-2-1-3-5-15/h1-9,19H,10-12H2
InChIKeyHQRHSITZCBUPNH-UHFFFAOYSA-N
MW381.84 g/mol
LogP2.43
Rot. Bonds8

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

[2-(4-chlorophenyl)-2-oxoethyl] 3-(benzenesulfonamido)propanoate (PubChem CID 8574869) has the molecular formula C17H16ClNO5S and a molecular weight of 381.84 g/mol. Its IUPAC name is [2-(4-chlorophenyl)-2-oxoethyl] 3-(benzenesulfonamido)propanoate.

Molecular Properties

Compound Name[2-(4-chlorophenyl)-2-oxoethyl] 3-(benzenesulfonamido)propanoate
PubChem CID8574869
Molecular FormulaC17H16ClNO5S
Molecular Weight381.84 g/mol
Exact Mass381.04
IUPAC Name[2-(4-chlorophenyl)-2-oxoethyl] 3-(benzenesulfonamido)propanoate
SMILESO=C(CCNS(=O)(=O)c1ccccc1)OCC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C17H16ClNO5S/c18-14-8-6-13(7-9-14)16(20)12-24-17(21)10-11-19-25(22,23)15-4-2-1-3-5-15/h1-9,19H,10-12H2
InChIKeyHQRHSITZCBUPNH-UHFFFAOYSA-N
XLogP2.43
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.84
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(4-chlorophenyl)-2-oxoethyl] 3-(benzenesulfonamido)propanoate?
The IUPAC name of [2-(4-chlorophenyl)-2-oxoethyl] 3-(benzenesulfonamido)propanoate (CID 8574869) is [2-(4-chlorophenyl)-2-oxoethyl] 3-(benzenesulfonamido)propanoate.
What is the SMILES notation for [2-(4-chlorophenyl)-2-oxoethyl] 3-(benzenesulfonamido)propanoate?
The canonical SMILES for [2-(4-chlorophenyl)-2-oxoethyl] 3-(benzenesulfonamido)propanoate is O=C(CCNS(=O)(=O)c1ccccc1)OCC(=O)c1ccc(Cl)cc1.
What is the InChIKey of [2-(4-chlorophenyl)-2-oxoethyl] 3-(benzenesulfonamido)propanoate?
The InChIKey is HQRHSITZCBUPNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO5S/c18-14-8-6-13(7-9-14)16(20)12-24-17(21)10-11-19-25(22,23)15-4-2-1-3-5-15/h1-9,19H,10-12H2.
What are the key properties of [2-(4-chlorophenyl)-2-oxoethyl] 3-(benzenesulfonamido)propanoate?
[2-(4-chlorophenyl)-2-oxoethyl] 3-(benzenesulfonamido)propanoate has a molecular weight of 381.84 g/mol, XLogP of 2.43, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chlorophenyl)-2-oxoethyl] 3-(benzenesulfonamido)propanoate is sourced from PubChem (CID 8574869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).