[2-oxo-2-(4-sulfamoylanilino)ethyl] 4-chloro-1-methylpyrazole-3-carboxylate

C13H13ClN4O5S — CID 5153388

IUPAC[2-oxo-2-(4-sulfamoylanilino)ethyl] 4-chloro-1-methylpyrazole-3-carboxylate
SMILESCn1cc(Cl)c(C(=O)OCC(=O)Nc2ccc(S(N)(=O)=O)cc2)n1
InChIInChI=1S/C13H13ClN4O5S/c1-18-6-10(14)12(17-18)13(20)23-7-11(19)16-8-2-4-9(5-3-8)24(15,21)22/h2-6H,7H2,1H3,(H,16,19)(H2,15,21,22)
InChIKeyDZENCVCCJAGLMW-UHFFFAOYSA-N
MW372.79 g/mol
LogP0.52
Rot. Bonds5

About [2-oxo-2-(4-sulfamoylanilino)ethyl] 4-chloro-1-methylpyrazole-3-carboxylate

[2-oxo-2-(4-sulfamoylanilino)ethyl] 4-chloro-1-methylpyrazole-3-carboxylate (PubChem CID 5153388) has the molecular formula C13H13ClN4O5S and a molecular weight of 372.79 g/mol. Its IUPAC name is [2-oxo-2-(4-sulfamoylanilino)ethyl] 4-chloro-1-methylpyrazole-3-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(4-sulfamoylanilino)ethyl] 4-chloro-1-methylpyrazole-3-carboxylate
PubChem CID5153388
Molecular FormulaC13H13ClN4O5S
Molecular Weight372.79 g/mol
Exact Mass372.03
IUPAC Name[2-oxo-2-(4-sulfamoylanilino)ethyl] 4-chloro-1-methylpyrazole-3-carboxylate
SMILESCn1cc(Cl)c(C(=O)OCC(=O)Nc2ccc(S(N)(=O)=O)cc2)n1
InChIInChI=1S/C13H13ClN4O5S/c1-18-6-10(14)12(17-18)13(20)23-7-11(19)16-8-2-4-9(5-3-8)24(15,21)22/h2-6H,7H2,1H3,(H,16,19)(H2,15,21,22)
InChIKeyDZENCVCCJAGLMW-UHFFFAOYSA-N
XLogP0.52
TPSA133.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.79
LogP ≤ 50.52
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] 4-chloro-1-methylpyrazole-3-carboxylate?
The IUPAC name of [2-oxo-2-(4-sulfamoylanilino)ethyl] 4-chloro-1-methylpyrazole-3-carboxylate (CID 5153388) is [2-oxo-2-(4-sulfamoylanilino)ethyl] 4-chloro-1-methylpyrazole-3-carboxylate.
What is the SMILES notation for [2-oxo-2-(4-sulfamoylanilino)ethyl] 4-chloro-1-methylpyrazole-3-carboxylate?
The canonical SMILES for [2-oxo-2-(4-sulfamoylanilino)ethyl] 4-chloro-1-methylpyrazole-3-carboxylate is Cn1cc(Cl)c(C(=O)OCC(=O)Nc2ccc(S(N)(=O)=O)cc2)n1.
What is the InChIKey of [2-oxo-2-(4-sulfamoylanilino)ethyl] 4-chloro-1-methylpyrazole-3-carboxylate?
The InChIKey is DZENCVCCJAGLMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN4O5S/c1-18-6-10(14)12(17-18)13(20)23-7-11(19)16-8-2-4-9(5-3-8)24(15,21)22/h2-6H,7H2,1H3,(H,16,19)(H2,15,21,22).
What are the key properties of [2-oxo-2-(4-sulfamoylanilino)ethyl] 4-chloro-1-methylpyrazole-3-carboxylate?
[2-oxo-2-(4-sulfamoylanilino)ethyl] 4-chloro-1-methylpyrazole-3-carboxylate has a molecular weight of 372.79 g/mol, XLogP of 0.52, 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] 4-chloro-1-methylpyrazole-3-carboxylate is sourced from PubChem (CID 5153388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).