[2-oxo-2-(3-sulfamoylanilino)ethyl] 3-phenylsulfanylpropanoate

C17H18N2O5S2 — CID 3955723

IUPAC[2-oxo-2-(3-sulfamoylanilino)ethyl] 3-phenylsulfanylpropanoate
SMILESNS(=O)(=O)c1cccc(NC(=O)COC(=O)CCSc2ccccc2)c1
InChIInChI=1S/C17H18N2O5S2/c18-26(22,23)15-8-4-5-13(11-15)19-16(20)12-24-17(21)9-10-25-14-6-2-1-3-7-14/h1-8,11H,9-10,12H2,(H,19,20)(H2,18,22,23)
InChIKeyBCHVHOVWTYTSBI-UHFFFAOYSA-N
MW394.47 g/mol
LogP2.00
Rot. Bonds8

About [2-oxo-2-(3-sulfamoylanilino)ethyl] 3-phenylsulfanylpropanoate

[2-oxo-2-(3-sulfamoylanilino)ethyl] 3-phenylsulfanylpropanoate (PubChem CID 3955723) has the molecular formula C17H18N2O5S2 and a molecular weight of 394.47 g/mol. Its IUPAC name is [2-oxo-2-(3-sulfamoylanilino)ethyl] 3-phenylsulfanylpropanoate.

Molecular Properties

Compound Name[2-oxo-2-(3-sulfamoylanilino)ethyl] 3-phenylsulfanylpropanoate
PubChem CID3955723
Molecular FormulaC17H18N2O5S2
Molecular Weight394.47 g/mol
Exact Mass394.07
IUPAC Name[2-oxo-2-(3-sulfamoylanilino)ethyl] 3-phenylsulfanylpropanoate
SMILESNS(=O)(=O)c1cccc(NC(=O)COC(=O)CCSc2ccccc2)c1
InChIInChI=1S/C17H18N2O5S2/c18-26(22,23)15-8-4-5-13(11-15)19-16(20)12-24-17(21)9-10-25-14-6-2-1-3-7-14/h1-8,11H,9-10,12H2,(H,19,20)(H2,18,22,23)
InChIKeyBCHVHOVWTYTSBI-UHFFFAOYSA-N
XLogP2.00
TPSA115.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(3-sulfamoylanilino)ethyl] 3-phenylsulfanylpropanoate?
The IUPAC name of [2-oxo-2-(3-sulfamoylanilino)ethyl] 3-phenylsulfanylpropanoate (CID 3955723) is [2-oxo-2-(3-sulfamoylanilino)ethyl] 3-phenylsulfanylpropanoate.
What is the SMILES notation for [2-oxo-2-(3-sulfamoylanilino)ethyl] 3-phenylsulfanylpropanoate?
The canonical SMILES for [2-oxo-2-(3-sulfamoylanilino)ethyl] 3-phenylsulfanylpropanoate is NS(=O)(=O)c1cccc(NC(=O)COC(=O)CCSc2ccccc2)c1.
What is the InChIKey of [2-oxo-2-(3-sulfamoylanilino)ethyl] 3-phenylsulfanylpropanoate?
The InChIKey is BCHVHOVWTYTSBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O5S2/c18-26(22,23)15-8-4-5-13(11-15)19-16(20)12-24-17(21)9-10-25-14-6-2-1-3-7-14/h1-8,11H,9-10,12H2,(H,19,20)(H2,18,22,23).
What are the key properties of [2-oxo-2-(3-sulfamoylanilino)ethyl] 3-phenylsulfanylpropanoate?
[2-oxo-2-(3-sulfamoylanilino)ethyl] 3-phenylsulfanylpropanoate has a molecular weight of 394.47 g/mol, XLogP of 2.00, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(3-sulfamoylanilino)ethyl] 3-phenylsulfanylpropanoate is sourced from PubChem (CID 3955723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).