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

C17H18N2O5S2 — CID 4149022

IUPAC[2-oxo-2-(3-sulfamoylanilino)ethyl] 2-benzylsulfanylacetate
SMILESNS(=O)(=O)c1cccc(NC(=O)COC(=O)CSCc2ccccc2)c1
InChIInChI=1S/C17H18N2O5S2/c18-26(22,23)15-8-4-7-14(9-15)19-16(20)10-24-17(21)12-25-11-13-5-2-1-3-6-13/h1-9H,10-12H2,(H,19,20)(H2,18,22,23)
InChIKeyMHIGQJGREPJSEF-UHFFFAOYSA-N
MW394.47 g/mol
LogP1.75
Rot. Bonds8

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

[2-oxo-2-(3-sulfamoylanilino)ethyl] 2-benzylsulfanylacetate (PubChem CID 4149022) has the molecular formula C17H18N2O5S2 and a molecular weight of 394.47 g/mol. Its IUPAC name is [2-oxo-2-(3-sulfamoylanilino)ethyl] 2-benzylsulfanylacetate.

Molecular Properties

Compound Name[2-oxo-2-(3-sulfamoylanilino)ethyl] 2-benzylsulfanylacetate
PubChem CID4149022
Molecular FormulaC17H18N2O5S2
Molecular Weight394.47 g/mol
Exact Mass394.07
IUPAC Name[2-oxo-2-(3-sulfamoylanilino)ethyl] 2-benzylsulfanylacetate
SMILESNS(=O)(=O)c1cccc(NC(=O)COC(=O)CSCc2ccccc2)c1
InChIInChI=1S/C17H18N2O5S2/c18-26(22,23)15-8-4-7-14(9-15)19-16(20)10-24-17(21)12-25-11-13-5-2-1-3-6-13/h1-9H,10-12H2,(H,19,20)(H2,18,22,23)
InChIKeyMHIGQJGREPJSEF-UHFFFAOYSA-N
XLogP1.75
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 ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(2-Methylanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate
CID 2433040
[2-(3-Morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 4574211
1-Oxo-1-(phenylamino)-3-(phenylsulfonyl)butan-2-yl acetate
CID 663942
(2-Anilino-2-oxoethyl) 2-[methyl-(4-methylphenyl)sulfonylamino]acetate
CID 2338780
[2-Oxo-2-(4-sulfamoylanilino)ethyl] 3-(4-methylphenyl)sulfanylpropanoate
CID 2604388
2-[(4-methylphenyl)thio]-N-[4-(4-morpholinylsulfonyl)phenyl]propanamide
CID 2948127
Ethyl 2-(N-benzyl4-acetamidobenzenesulfonamido)acetate
CID 3239570
[2-Oxo-2-(3-sulfamoylanilino)ethyl] cyclohexanecarboxylate
CID 3359578
3-(benzenesulfonyl)-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)propanamide
CID 4966347
[2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate
CID 6215997
[1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate
CID 6217722
(2-Anilino-2-oxoethyl) 3-(benzenesulfonyl)propanoate
CID 9362063

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(3-sulfamoylanilino)ethyl] 2-benzylsulfanylacetate?
The IUPAC name of [2-oxo-2-(3-sulfamoylanilino)ethyl] 2-benzylsulfanylacetate (CID 4149022) is [2-oxo-2-(3-sulfamoylanilino)ethyl] 2-benzylsulfanylacetate.
What is the SMILES notation for [2-oxo-2-(3-sulfamoylanilino)ethyl] 2-benzylsulfanylacetate?
The canonical SMILES for [2-oxo-2-(3-sulfamoylanilino)ethyl] 2-benzylsulfanylacetate is NS(=O)(=O)c1cccc(NC(=O)COC(=O)CSCc2ccccc2)c1.
What is the InChIKey of [2-oxo-2-(3-sulfamoylanilino)ethyl] 2-benzylsulfanylacetate?
The InChIKey is MHIGQJGREPJSEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O5S2/c18-26(22,23)15-8-4-7-14(9-15)19-16(20)10-24-17(21)12-25-11-13-5-2-1-3-6-13/h1-9H,10-12H2,(H,19,20)(H2,18,22,23).
What are the key properties of [2-oxo-2-(3-sulfamoylanilino)ethyl] 2-benzylsulfanylacetate?
[2-oxo-2-(3-sulfamoylanilino)ethyl] 2-benzylsulfanylacetate has a molecular weight of 394.47 g/mol, XLogP of 1.75, 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] 2-benzylsulfanylacetate is sourced from PubChem (CID 4149022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).