[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate

C20H19FN4O5S2 — CID 42984760

IUPAC[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate
SMILESCSc1ncc(C(=O)OC(C)C(=O)Nc2ccc(S(N)(=O)=O)cc2)n1-c1ccc(F)cc1
InChIInChI=1S/C20H19FN4O5S2/c1-12(18(26)24-14-5-9-16(10-6-14)32(22,28)29)30-19(27)17-11-23-20(31-2)25(17)15-7-3-13(21)4-8-15/h3-12H,1-2H3,(H,24,26)(H2,22,28,29)
InChIKeyQQGQCXCWHSJEGO-UHFFFAOYSA-N
MW478.53 g/mol
LogP2.56
Rot. Bonds7

About [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate

[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate (PubChem CID 42984760) has the molecular formula C20H19FN4O5S2 and a molecular weight of 478.53 g/mol. Its IUPAC name is [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate.

Molecular Properties

Compound Name[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate
PubChem CID42984760
Molecular FormulaC20H19FN4O5S2
Molecular Weight478.53 g/mol
Exact Mass478.08
IUPAC Name[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate
SMILESCSc1ncc(C(=O)OC(C)C(=O)Nc2ccc(S(N)(=O)=O)cc2)n1-c1ccc(F)cc1
InChIInChI=1S/C20H19FN4O5S2/c1-12(18(26)24-14-5-9-16(10-6-14)32(22,28)29)30-19(27)17-11-23-20(31-2)25(17)15-7-3-13(21)4-8-15/h3-12H,1-2H3,(H,24,26)(H2,22,28,29)
InChIKeyQQGQCXCWHSJEGO-UHFFFAOYSA-N
XLogP2.56
TPSA133.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.53
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate
CID 18085251
[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate
CID 42985150
[1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate
CID 16575470
[2-(4-methoxyanilino)-2-oxo-1-phenylethyl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate
CID 16572309
N-(4-acetamidophenyl)-3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxamide
CID 34316971
[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 6-methylpyridine-3-carboxylate
CID 55510315
[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-methylsulfanyl-3-phenylimidazole-4-carboxylate
CID 46811615
[(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 4-methylsulfanylbenzoate
CID 8507698
[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-(4-fluorophenoxy)propanoate
CID 42902776
3-(4-fluorophenyl)-2-methylsulfanyl-N-propan-2-ylimidazole-4-carboxamide
CID 18124051
[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 7-fluoro-2-methylquinoline-3-carboxylate
CID 42927586
3-(4-fluorophenyl)-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-2-methylsulfanylimidazole-4-carboxamide
CID 55395244

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate?
The IUPAC name of [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate (CID 42984760) is [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate.
What is the SMILES notation for [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate?
The canonical SMILES for [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate is CSc1ncc(C(=O)OC(C)C(=O)Nc2ccc(S(N)(=O)=O)cc2)n1-c1ccc(F)cc1.
What is the InChIKey of [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate?
The InChIKey is QQGQCXCWHSJEGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4O5S2/c1-12(18(26)24-14-5-9-16(10-6-14)32(22,28)29)30-19(27)17-11-23-20(31-2)25(17)15-7-3-13(21)4-8-15/h3-12H,1-2H3,(H,24,26)(H2,22,28,29).
What are the key properties of [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate?
[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate has a molecular weight of 478.53 g/mol, XLogP of 2.56, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate is sourced from PubChem (CID 42984760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).