(2-anilino-2-oxoethyl) 3-(benzenesulfonyl)propanoate

C17H17NO5S — CID 9362063

IUPAC(2-anilino-2-oxoethyl) 3-(benzenesulfonyl)propanoate
SMILESO=C(COC(=O)CCS(=O)(=O)c1ccccc1)Nc1ccccc1
InChIInChI=1S/C17H17NO5S/c19-16(18-14-7-3-1-4-8-14)13-23-17(20)11-12-24(21,22)15-9-5-2-6-10-15/h1-10H,11-13H2,(H,18,19)
InChIKeyDQOOANXLIPWTAS-UHFFFAOYSA-N
MW347.39 g/mol
LogP2.03
Rot. Bonds7

About (2-anilino-2-oxoethyl) 3-(benzenesulfonyl)propanoate

(2-anilino-2-oxoethyl) 3-(benzenesulfonyl)propanoate (PubChem CID 9362063) has the molecular formula C17H17NO5S and a molecular weight of 347.39 g/mol. Its IUPAC name is (2-anilino-2-oxoethyl) 3-(benzenesulfonyl)propanoate.

Molecular Properties

Compound Name(2-anilino-2-oxoethyl) 3-(benzenesulfonyl)propanoate
PubChem CID9362063
Molecular FormulaC17H17NO5S
Molecular Weight347.39 g/mol
Exact Mass347.08
IUPAC Name(2-anilino-2-oxoethyl) 3-(benzenesulfonyl)propanoate
SMILESO=C(COC(=O)CCS(=O)(=O)c1ccccc1)Nc1ccccc1
InChIInChI=1S/C17H17NO5S/c19-16(18-14-7-3-1-4-8-14)13-23-17(20)11-12-24(21,22)15-9-5-2-6-10-15/h1-10H,11-13H2,(H,18,19)
InChIKeyDQOOANXLIPWTAS-UHFFFAOYSA-N
XLogP2.03
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2-anilino-2-oxoethyl) 3-(benzenesulfonyl)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2-anilino-2-oxoethyl) 3-(benzenesulfonyl)propanoate?
The IUPAC name of (2-anilino-2-oxoethyl) 3-(benzenesulfonyl)propanoate (CID 9362063) is (2-anilino-2-oxoethyl) 3-(benzenesulfonyl)propanoate.
What is the SMILES notation for (2-anilino-2-oxoethyl) 3-(benzenesulfonyl)propanoate?
The canonical SMILES for (2-anilino-2-oxoethyl) 3-(benzenesulfonyl)propanoate is O=C(COC(=O)CCS(=O)(=O)c1ccccc1)Nc1ccccc1.
What is the InChIKey of (2-anilino-2-oxoethyl) 3-(benzenesulfonyl)propanoate?
The InChIKey is DQOOANXLIPWTAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO5S/c19-16(18-14-7-3-1-4-8-14)13-23-17(20)11-12-24(21,22)15-9-5-2-6-10-15/h1-10H,11-13H2,(H,18,19).
What are the key properties of (2-anilino-2-oxoethyl) 3-(benzenesulfonyl)propanoate?
(2-anilino-2-oxoethyl) 3-(benzenesulfonyl)propanoate has a molecular weight of 347.39 g/mol, XLogP of 2.03, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-anilino-2-oxoethyl) 3-(benzenesulfonyl)propanoate is sourced from PubChem (CID 9362063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).