methyl 2-[2-(4-chlorophenyl)sulfonylhydrazinyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate

C13H10ClF3N4O4S — CID 2808132

IUPACmethyl 2-[2-(4-chlorophenyl)sulfonylhydrazinyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate
SMILESCOC(=O)c1cnc(NNS(=O)(=O)c2ccc(Cl)cc2)nc1C(F)(F)F
InChIInChI=1S/C13H10ClF3N4O4S/c1-25-11(22)9-6-18-12(19-10(9)13(15,16)17)20-21-26(23,24)8-4-2-7(14)3-5-8/h2-6,21H,1H3,(H,18,19,20)
InChIKeyRFAARMWUYAHZCA-UHFFFAOYSA-N
MW410.76 g/mol
LogP2.24
Rot. Bonds5

About methyl 2-[2-(4-chlorophenyl)sulfonylhydrazinyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate

methyl 2-[2-(4-chlorophenyl)sulfonylhydrazinyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate (PubChem CID 2808132) has the molecular formula C13H10ClF3N4O4S and a molecular weight of 410.76 g/mol. Its IUPAC name is methyl 2-[2-(4-chlorophenyl)sulfonylhydrazinyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-(4-chlorophenyl)sulfonylhydrazinyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate
PubChem CID2808132
Molecular FormulaC13H10ClF3N4O4S
Molecular Weight410.76 g/mol
Exact Mass410.01
IUPAC Namemethyl 2-[2-(4-chlorophenyl)sulfonylhydrazinyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate
SMILESCOC(=O)c1cnc(NNS(=O)(=O)c2ccc(Cl)cc2)nc1C(F)(F)F
InChIInChI=1S/C13H10ClF3N4O4S/c1-25-11(22)9-6-18-12(19-10(9)13(15,16)17)20-21-26(23,24)8-4-2-7(14)3-5-8/h2-6,21H,1H3,(H,18,19,20)
InChIKeyRFAARMWUYAHZCA-UHFFFAOYSA-N
XLogP2.24
TPSA110.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.76
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(4-chlorophenyl)sulfonylhydrazinyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate?
The IUPAC name of methyl 2-[2-(4-chlorophenyl)sulfonylhydrazinyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate (CID 2808132) is methyl 2-[2-(4-chlorophenyl)sulfonylhydrazinyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 2-[2-(4-chlorophenyl)sulfonylhydrazinyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate?
The canonical SMILES for methyl 2-[2-(4-chlorophenyl)sulfonylhydrazinyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate is COC(=O)c1cnc(NNS(=O)(=O)c2ccc(Cl)cc2)nc1C(F)(F)F.
What is the InChIKey of methyl 2-[2-(4-chlorophenyl)sulfonylhydrazinyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate?
The InChIKey is RFAARMWUYAHZCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClF3N4O4S/c1-25-11(22)9-6-18-12(19-10(9)13(15,16)17)20-21-26(23,24)8-4-2-7(14)3-5-8/h2-6,21H,1H3,(H,18,19,20).
What are the key properties of methyl 2-[2-(4-chlorophenyl)sulfonylhydrazinyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate?
methyl 2-[2-(4-chlorophenyl)sulfonylhydrazinyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate has a molecular weight of 410.76 g/mol, XLogP of 2.24, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(4-chlorophenyl)sulfonylhydrazinyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate is sourced from PubChem (CID 2808132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).