[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate

C18H20N2O6S2 — CID 42918457

IUPAC[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate
SMILESCc1ccc(C(=O)CCC(=O)OC(C)C(=O)Nc2ccc(S(N)(=O)=O)cc2)s1
InChIInChI=1S/C18H20N2O6S2/c1-11-3-9-16(27-11)15(21)8-10-17(22)26-12(2)18(23)20-13-4-6-14(7-5-13)28(19,24)25/h3-7,9,12H,8,10H2,1-2H3,(H,20,23)(H2,19,24,25)
InChIKeyNXLIAYYEQXPQKV-UHFFFAOYSA-N
MW424.50 g/mol
LogP2.24
Rot. Bonds8

About [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate

[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate (PubChem CID 42918457) has the molecular formula C18H20N2O6S2 and a molecular weight of 424.50 g/mol. Its IUPAC name is [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate.

Molecular Properties

Compound Name[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate
PubChem CID42918457
Molecular FormulaC18H20N2O6S2
Molecular Weight424.50 g/mol
Exact Mass424.08
IUPAC Name[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate
SMILESCc1ccc(C(=O)CCC(=O)OC(C)C(=O)Nc2ccc(S(N)(=O)=O)cc2)s1
InChIInChI=1S/C18H20N2O6S2/c1-11-3-9-16(27-11)15(21)8-10-17(22)26-12(2)18(23)20-13-4-6-14(7-5-13)28(19,24)25/h3-7,9,12H,8,10H2,1-2H3,(H,20,23)(H2,19,24,25)
InChIKeyNXLIAYYEQXPQKV-UHFFFAOYSA-N
XLogP2.24
TPSA132.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate with MolForge

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Related Compounds

[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate
CID 7523958
[(2R)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate
CID 7523971
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate
CID 7524425
[(2R)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] pentanoate
CID 7790407
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate
CID 7524490
[(2R)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate
CID 8940488
[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-methoxyacetate
CID 42970369
[(2S)-1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] 4-oxo-4-thiophen-2-ylbutanoate
CID 41296919
[1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] 5-methylthiophene-2-carboxylate
CID 55318696
5-methyl-N-(4-sulfamoylphenyl)thiophene-2-carboxamide
CID 36865757
[(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate
CID 8940525
[(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-(3-methylphenoxy)propanoate
CID 9139387

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate?
The IUPAC name of [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate (CID 42918457) is [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate.
What is the SMILES notation for [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate?
The canonical SMILES for [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate is Cc1ccc(C(=O)CCC(=O)OC(C)C(=O)Nc2ccc(S(N)(=O)=O)cc2)s1.
What is the InChIKey of [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate?
The InChIKey is NXLIAYYEQXPQKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O6S2/c1-11-3-9-16(27-11)15(21)8-10-17(22)26-12(2)18(23)20-13-4-6-14(7-5-13)28(19,24)25/h3-7,9,12H,8,10H2,1-2H3,(H,20,23)(H2,19,24,25).
What are the key properties of [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate?
[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate has a molecular weight of 424.50 g/mol, XLogP of 2.24, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate is sourced from PubChem (CID 42918457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).