[2-oxo-2-(4-sulfamoylanilino)ethyl] 3-(4-methylphenyl)sulfanylpropanoate

C18H20N2O5S2 — CID 2604388

IUPAC[2-oxo-2-(4-sulfamoylanilino)ethyl] 3-(4-methylphenyl)sulfanylpropanoate
SMILESCc1ccc(SCCC(=O)OCC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C18H20N2O5S2/c1-13-2-6-15(7-3-13)26-11-10-18(22)25-12-17(21)20-14-4-8-16(9-5-14)27(19,23)24/h2-9H,10-12H2,1H3,(H,20,21)(H2,19,23,24)
InChIKeyCJHSURCPOZGRFK-UHFFFAOYSA-N
MW408.50 g/mol
LogP2.31
Rot. Bonds8

About [2-oxo-2-(4-sulfamoylanilino)ethyl] 3-(4-methylphenyl)sulfanylpropanoate

[2-oxo-2-(4-sulfamoylanilino)ethyl] 3-(4-methylphenyl)sulfanylpropanoate (PubChem CID 2604388) has the molecular formula C18H20N2O5S2 and a molecular weight of 408.50 g/mol. Its IUPAC name is [2-oxo-2-(4-sulfamoylanilino)ethyl] 3-(4-methylphenyl)sulfanylpropanoate.

Molecular Properties

Compound Name[2-oxo-2-(4-sulfamoylanilino)ethyl] 3-(4-methylphenyl)sulfanylpropanoate
PubChem CID2604388
Molecular FormulaC18H20N2O5S2
Molecular Weight408.50 g/mol
Exact Mass408.08
IUPAC Name[2-oxo-2-(4-sulfamoylanilino)ethyl] 3-(4-methylphenyl)sulfanylpropanoate
SMILESCc1ccc(SCCC(=O)OCC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C18H20N2O5S2/c1-13-2-6-15(7-3-13)26-11-10-18(22)25-12-17(21)20-14-4-8-16(9-5-14)27(19,23)24/h2-9H,10-12H2,1H3,(H,20,21)(H2,19,23,24)
InChIKeyCJHSURCPOZGRFK-UHFFFAOYSA-N
XLogP2.31
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 ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-sulfamoylanilino)ethyl] 3-(4-methylphenyl)sulfanylpropanoate?
The IUPAC name of [2-oxo-2-(4-sulfamoylanilino)ethyl] 3-(4-methylphenyl)sulfanylpropanoate (CID 2604388) is [2-oxo-2-(4-sulfamoylanilino)ethyl] 3-(4-methylphenyl)sulfanylpropanoate.
What is the SMILES notation for [2-oxo-2-(4-sulfamoylanilino)ethyl] 3-(4-methylphenyl)sulfanylpropanoate?
The canonical SMILES for [2-oxo-2-(4-sulfamoylanilino)ethyl] 3-(4-methylphenyl)sulfanylpropanoate is Cc1ccc(SCCC(=O)OCC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1.
What is the InChIKey of [2-oxo-2-(4-sulfamoylanilino)ethyl] 3-(4-methylphenyl)sulfanylpropanoate?
The InChIKey is CJHSURCPOZGRFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O5S2/c1-13-2-6-15(7-3-13)26-11-10-18(22)25-12-17(21)20-14-4-8-16(9-5-14)27(19,23)24/h2-9H,10-12H2,1H3,(H,20,21)(H2,19,23,24).
What are the key properties of [2-oxo-2-(4-sulfamoylanilino)ethyl] 3-(4-methylphenyl)sulfanylpropanoate?
[2-oxo-2-(4-sulfamoylanilino)ethyl] 3-(4-methylphenyl)sulfanylpropanoate has a molecular weight of 408.50 g/mol, XLogP of 2.31, 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] 3-(4-methylphenyl)sulfanylpropanoate is sourced from PubChem (CID 2604388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).