[2-(3-acetylanilino)-2-oxoethyl] 3-(benzenesulfonamido)propanoate

C19H20N2O6S — CID 2430443

IUPAC[2-(3-acetylanilino)-2-oxoethyl] 3-(benzenesulfonamido)propanoate
SMILESCC(=O)c1cccc(NC(=O)COC(=O)CCNS(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C19H20N2O6S/c1-14(22)15-6-5-7-16(12-15)21-18(23)13-27-19(24)10-11-20-28(25,26)17-8-3-2-4-9-17/h2-9,12,20H,10-11,13H2,1H3,(H,21,23)
InChIKeySRCUPZPFYATMEH-UHFFFAOYSA-N
MW404.44 g/mol
LogP1.74
Rot. Bonds9

About [2-(3-acetylanilino)-2-oxoethyl] 3-(benzenesulfonamido)propanoate

[2-(3-acetylanilino)-2-oxoethyl] 3-(benzenesulfonamido)propanoate (PubChem CID 2430443) has the molecular formula C19H20N2O6S and a molecular weight of 404.44 g/mol. Its IUPAC name is [2-(3-acetylanilino)-2-oxoethyl] 3-(benzenesulfonamido)propanoate.

Molecular Properties

Compound Name[2-(3-acetylanilino)-2-oxoethyl] 3-(benzenesulfonamido)propanoate
PubChem CID2430443
Molecular FormulaC19H20N2O6S
Molecular Weight404.44 g/mol
Exact Mass404.10
IUPAC Name[2-(3-acetylanilino)-2-oxoethyl] 3-(benzenesulfonamido)propanoate
SMILESCC(=O)c1cccc(NC(=O)COC(=O)CCNS(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C19H20N2O6S/c1-14(22)15-6-5-7-16(12-15)21-18(23)13-27-19(24)10-11-20-28(25,26)17-8-3-2-4-9-17/h2-9,12,20H,10-11,13H2,1H3,(H,21,23)
InChIKeySRCUPZPFYATMEH-UHFFFAOYSA-N
XLogP1.74
TPSA118.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.44
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(3-acetylanilino)-2-oxoethyl] 3-(benzenesulfonamido)propanoate?
The IUPAC name of [2-(3-acetylanilino)-2-oxoethyl] 3-(benzenesulfonamido)propanoate (CID 2430443) is [2-(3-acetylanilino)-2-oxoethyl] 3-(benzenesulfonamido)propanoate.
What is the SMILES notation for [2-(3-acetylanilino)-2-oxoethyl] 3-(benzenesulfonamido)propanoate?
The canonical SMILES for [2-(3-acetylanilino)-2-oxoethyl] 3-(benzenesulfonamido)propanoate is CC(=O)c1cccc(NC(=O)COC(=O)CCNS(=O)(=O)c2ccccc2)c1.
What is the InChIKey of [2-(3-acetylanilino)-2-oxoethyl] 3-(benzenesulfonamido)propanoate?
The InChIKey is SRCUPZPFYATMEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O6S/c1-14(22)15-6-5-7-16(12-15)21-18(23)13-27-19(24)10-11-20-28(25,26)17-8-3-2-4-9-17/h2-9,12,20H,10-11,13H2,1H3,(H,21,23).
What are the key properties of [2-(3-acetylanilino)-2-oxoethyl] 3-(benzenesulfonamido)propanoate?
[2-(3-acetylanilino)-2-oxoethyl] 3-(benzenesulfonamido)propanoate has a molecular weight of 404.44 g/mol, XLogP of 1.74, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-acetylanilino)-2-oxoethyl] 3-(benzenesulfonamido)propanoate is sourced from PubChem (CID 2430443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).