[2-oxo-2-(4-sulfamoylanilino)ethyl] 2-methylpyrazole-3-carboxylate

C13H14N4O5S — CID 3628619

IUPAC[2-oxo-2-(4-sulfamoylanilino)ethyl] 2-methylpyrazole-3-carboxylate
SMILESCn1nccc1C(=O)OCC(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C13H14N4O5S/c1-17-11(6-7-15-17)13(19)22-8-12(18)16-9-2-4-10(5-3-9)23(14,20)21/h2-7H,8H2,1H3,(H,16,18)(H2,14,20,21)
InChIKeyPYEMUWJSFUDIIY-UHFFFAOYSA-N
MW338.35 g/mol
LogP-0.14
Rot. Bonds5

About [2-oxo-2-(4-sulfamoylanilino)ethyl] 2-methylpyrazole-3-carboxylate

[2-oxo-2-(4-sulfamoylanilino)ethyl] 2-methylpyrazole-3-carboxylate (PubChem CID 3628619) has the molecular formula C13H14N4O5S and a molecular weight of 338.35 g/mol. Its IUPAC name is [2-oxo-2-(4-sulfamoylanilino)ethyl] 2-methylpyrazole-3-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(4-sulfamoylanilino)ethyl] 2-methylpyrazole-3-carboxylate
PubChem CID3628619
Molecular FormulaC13H14N4O5S
Molecular Weight338.35 g/mol
Exact Mass338.07
IUPAC Name[2-oxo-2-(4-sulfamoylanilino)ethyl] 2-methylpyrazole-3-carboxylate
SMILESCn1nccc1C(=O)OCC(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C13H14N4O5S/c1-17-11(6-7-15-17)13(19)22-8-12(18)16-9-2-4-10(5-3-9)23(14,20)21/h2-7H,8H2,1H3,(H,16,18)(H2,14,20,21)
InChIKeyPYEMUWJSFUDIIY-UHFFFAOYSA-N
XLogP-0.14
TPSA133.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.35
LogP ≤ 5-0.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-sulfamoylanilino)ethyl] 2-methylpyrazole-3-carboxylate?
The IUPAC name of [2-oxo-2-(4-sulfamoylanilino)ethyl] 2-methylpyrazole-3-carboxylate (CID 3628619) is [2-oxo-2-(4-sulfamoylanilino)ethyl] 2-methylpyrazole-3-carboxylate.
What is the SMILES notation for [2-oxo-2-(4-sulfamoylanilino)ethyl] 2-methylpyrazole-3-carboxylate?
The canonical SMILES for [2-oxo-2-(4-sulfamoylanilino)ethyl] 2-methylpyrazole-3-carboxylate is Cn1nccc1C(=O)OCC(=O)Nc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of [2-oxo-2-(4-sulfamoylanilino)ethyl] 2-methylpyrazole-3-carboxylate?
The InChIKey is PYEMUWJSFUDIIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O5S/c1-17-11(6-7-15-17)13(19)22-8-12(18)16-9-2-4-10(5-3-9)23(14,20)21/h2-7H,8H2,1H3,(H,16,18)(H2,14,20,21).
What are the key properties of [2-oxo-2-(4-sulfamoylanilino)ethyl] 2-methylpyrazole-3-carboxylate?
[2-oxo-2-(4-sulfamoylanilino)ethyl] 2-methylpyrazole-3-carboxylate has a molecular weight of 338.35 g/mol, XLogP of -0.14, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-sulfamoylanilino)ethyl] 2-methylpyrazole-3-carboxylate is sourced from PubChem (CID 3628619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).