[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-phenylsulfanylpropanoate

C18H20N2O5S2 — CID 16531158

IUPAC[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-phenylsulfanylpropanoate
SMILESCC(OC(=O)CCSc1ccccc1)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C18H20N2O5S2/c1-13(25-17(21)11-12-26-15-5-3-2-4-6-15)18(22)20-14-7-9-16(10-8-14)27(19,23)24/h2-10,13H,11-12H2,1H3,(H,20,22)(H2,19,23,24)
InChIKeyJFWNBSUVWWGPHF-UHFFFAOYSA-N
MW408.50 g/mol
LogP2.39
Rot. Bonds8

About [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-phenylsulfanylpropanoate

[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-phenylsulfanylpropanoate (PubChem CID 16531158) has the molecular formula C18H20N2O5S2 and a molecular weight of 408.50 g/mol. Its IUPAC name is [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-phenylsulfanylpropanoate.

Molecular Properties

Compound Name[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-phenylsulfanylpropanoate
PubChem CID16531158
Molecular FormulaC18H20N2O5S2
Molecular Weight408.50 g/mol
Exact Mass408.08
IUPAC Name[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-phenylsulfanylpropanoate
SMILESCC(OC(=O)CCSc1ccccc1)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C18H20N2O5S2/c1-13(25-17(21)11-12-26-15-5-3-2-4-6-15)18(22)20-14-7-9-16(10-8-14)27(19,23)24/h2-10,13H,11-12H2,1H3,(H,20,22)(H2,19,23,24)
InChIKeyJFWNBSUVWWGPHF-UHFFFAOYSA-N
XLogP2.39
TPSA115.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-phenylsulfanylpropanoate 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 [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-phenylsulfanylpropanoate?
The IUPAC name of [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-phenylsulfanylpropanoate (CID 16531158) is [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-phenylsulfanylpropanoate.
What is the SMILES notation for [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-phenylsulfanylpropanoate?
The canonical SMILES for [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-phenylsulfanylpropanoate is CC(OC(=O)CCSc1ccccc1)C(=O)Nc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-phenylsulfanylpropanoate?
The InChIKey is JFWNBSUVWWGPHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O5S2/c1-13(25-17(21)11-12-26-15-5-3-2-4-6-15)18(22)20-14-7-9-16(10-8-14)27(19,23)24/h2-10,13H,11-12H2,1H3,(H,20,22)(H2,19,23,24).
What are the key properties of [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-phenylsulfanylpropanoate?
[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-phenylsulfanylpropanoate has a molecular weight of 408.50 g/mol, XLogP of 2.39, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-phenylsulfanylpropanoate is sourced from PubChem (CID 16531158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).