[2-oxo-2-(4-sulfamoylanilino)ethyl] 2-[(4-fluorophenyl)methylsulfanyl]acetate

C17H17FN2O5S2 — CID 4849394

IUPAC[2-oxo-2-(4-sulfamoylanilino)ethyl] 2-[(4-fluorophenyl)methylsulfanyl]acetate
SMILESNS(=O)(=O)c1ccc(NC(=O)COC(=O)CSCc2ccc(F)cc2)cc1
InChIInChI=1S/C17H17FN2O5S2/c18-13-3-1-12(2-4-13)10-26-11-17(22)25-9-16(21)20-14-5-7-15(8-6-14)27(19,23)24/h1-8H,9-11H2,(H,20,21)(H2,19,23,24)
InChIKeyKVKWNOHSHBXGAF-UHFFFAOYSA-N
MW412.46 g/mol
LogP1.89
Rot. Bonds8

About [2-oxo-2-(4-sulfamoylanilino)ethyl] 2-[(4-fluorophenyl)methylsulfanyl]acetate

[2-oxo-2-(4-sulfamoylanilino)ethyl] 2-[(4-fluorophenyl)methylsulfanyl]acetate (PubChem CID 4849394) has the molecular formula C17H17FN2O5S2 and a molecular weight of 412.46 g/mol. Its IUPAC name is [2-oxo-2-(4-sulfamoylanilino)ethyl] 2-[(4-fluorophenyl)methylsulfanyl]acetate.

Molecular Properties

Compound Name[2-oxo-2-(4-sulfamoylanilino)ethyl] 2-[(4-fluorophenyl)methylsulfanyl]acetate
PubChem CID4849394
Molecular FormulaC17H17FN2O5S2
Molecular Weight412.46 g/mol
Exact Mass412.06
IUPAC Name[2-oxo-2-(4-sulfamoylanilino)ethyl] 2-[(4-fluorophenyl)methylsulfanyl]acetate
SMILESNS(=O)(=O)c1ccc(NC(=O)COC(=O)CSCc2ccc(F)cc2)cc1
InChIInChI=1S/C17H17FN2O5S2/c18-13-3-1-12(2-4-13)10-26-11-17(22)25-9-16(21)20-14-5-7-15(8-6-14)27(19,23)24/h1-8H,9-11H2,(H,20,21)(H2,19,23,24)
InChIKeyKVKWNOHSHBXGAF-UHFFFAOYSA-N
XLogP1.89
TPSA115.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.46
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [2-oxo-2-(4-sulfamoylanilino)ethyl] 2-[(4-fluorophenyl)methylsulfanyl]acetate 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-oxo-2-(4-sulfamoylanilino)ethyl] 2-[(4-fluorophenyl)methylsulfanyl]acetate?
The IUPAC name of [2-oxo-2-(4-sulfamoylanilino)ethyl] 2-[(4-fluorophenyl)methylsulfanyl]acetate (CID 4849394) is [2-oxo-2-(4-sulfamoylanilino)ethyl] 2-[(4-fluorophenyl)methylsulfanyl]acetate.
What is the SMILES notation for [2-oxo-2-(4-sulfamoylanilino)ethyl] 2-[(4-fluorophenyl)methylsulfanyl]acetate?
The canonical SMILES for [2-oxo-2-(4-sulfamoylanilino)ethyl] 2-[(4-fluorophenyl)methylsulfanyl]acetate is NS(=O)(=O)c1ccc(NC(=O)COC(=O)CSCc2ccc(F)cc2)cc1.
What is the InChIKey of [2-oxo-2-(4-sulfamoylanilino)ethyl] 2-[(4-fluorophenyl)methylsulfanyl]acetate?
The InChIKey is KVKWNOHSHBXGAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2O5S2/c18-13-3-1-12(2-4-13)10-26-11-17(22)25-9-16(21)20-14-5-7-15(8-6-14)27(19,23)24/h1-8H,9-11H2,(H,20,21)(H2,19,23,24).
What are the key properties of [2-oxo-2-(4-sulfamoylanilino)ethyl] 2-[(4-fluorophenyl)methylsulfanyl]acetate?
[2-oxo-2-(4-sulfamoylanilino)ethyl] 2-[(4-fluorophenyl)methylsulfanyl]acetate has a molecular weight of 412.46 g/mol, XLogP of 1.89, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-sulfamoylanilino)ethyl] 2-[(4-fluorophenyl)methylsulfanyl]acetate is sourced from PubChem (CID 4849394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).