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

C14H12ClF3N4O4S — CID 2808644

IUPACethyl 2-[2-(4-chlorophenyl)sulfonylhydrazinyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(NNS(=O)(=O)c2ccc(Cl)cc2)nc1C(F)(F)F
InChIInChI=1S/C14H12ClF3N4O4S/c1-2-26-12(23)10-7-19-13(20-11(10)14(16,17)18)21-22-27(24,25)9-5-3-8(15)4-6-9/h3-7,22H,2H2,1H3,(H,19,20,21)
InChIKeyDSQAYEQZLBCDPO-UHFFFAOYSA-N
MW424.79 g/mol
LogP2.63
Rot. Bonds6

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

ethyl 2-[2-(4-chlorophenyl)sulfonylhydrazinyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate (PubChem CID 2808644) has the molecular formula C14H12ClF3N4O4S and a molecular weight of 424.79 g/mol. Its IUPAC name is ethyl 2-[2-(4-chlorophenyl)sulfonylhydrazinyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-(4-chlorophenyl)sulfonylhydrazinyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate
PubChem CID2808644
Molecular FormulaC14H12ClF3N4O4S
Molecular Weight424.79 g/mol
Exact Mass424.02
IUPAC Nameethyl 2-[2-(4-chlorophenyl)sulfonylhydrazinyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(NNS(=O)(=O)c2ccc(Cl)cc2)nc1C(F)(F)F
InChIInChI=1S/C14H12ClF3N4O4S/c1-2-26-12(23)10-7-19-13(20-11(10)14(16,17)18)21-22-27(24,25)9-5-3-8(15)4-6-9/h3-7,22H,2H2,1H3,(H,19,20,21)
InChIKeyDSQAYEQZLBCDPO-UHFFFAOYSA-N
XLogP2.63
TPSA110.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.79
LogP ≤ 52.63
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 ethyl 2-[2-(4-chlorophenyl)sulfonylhydrazinyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-[2-(4-chlorophenyl)sulfonylhydrazinyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate (CID 2808644) is ethyl 2-[2-(4-chlorophenyl)sulfonylhydrazinyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-[2-(4-chlorophenyl)sulfonylhydrazinyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-[2-(4-chlorophenyl)sulfonylhydrazinyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate is CCOC(=O)c1cnc(NNS(=O)(=O)c2ccc(Cl)cc2)nc1C(F)(F)F.
What is the InChIKey of ethyl 2-[2-(4-chlorophenyl)sulfonylhydrazinyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate?
The InChIKey is DSQAYEQZLBCDPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClF3N4O4S/c1-2-26-12(23)10-7-19-13(20-11(10)14(16,17)18)21-22-27(24,25)9-5-3-8(15)4-6-9/h3-7,22H,2H2,1H3,(H,19,20,21).
What are the key properties of ethyl 2-[2-(4-chlorophenyl)sulfonylhydrazinyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate?
ethyl 2-[2-(4-chlorophenyl)sulfonylhydrazinyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate has a molecular weight of 424.79 g/mol, XLogP of 2.63, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(4-chlorophenyl)sulfonylhydrazinyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate is sourced from PubChem (CID 2808644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).