2,3,4-trifluoro-N-[3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]benzenesulfonamide

C17H12F3N3O3S — CID 135974778

IUPAC2,3,4-trifluoro-N-[3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]benzenesulfonamide
SMILESCc1cc(=O)[nH]c(-c2cccc(NS(=O)(=O)c3ccc(F)c(F)c3F)c2)n1
InChIInChI=1S/C17H12F3N3O3S/c1-9-7-14(24)22-17(21-9)10-3-2-4-11(8-10)23-27(25,26)13-6-5-12(18)15(19)16(13)20/h2-8,23H,1H3,(H,21,22,24)
InChIKeyLCUZZEXCNBBVIN-UHFFFAOYSA-N
MW395.36 g/mol
LogP2.96
Rot. Bonds4

About 2,3,4-trifluoro-N-[3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]benzenesulfonamide

2,3,4-trifluoro-N-[3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]benzenesulfonamide (PubChem CID 135974778) has the molecular formula C17H12F3N3O3S and a molecular weight of 395.36 g/mol. Its IUPAC name is 2,3,4-trifluoro-N-[3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name2,3,4-trifluoro-N-[3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]benzenesulfonamide
PubChem CID135974778
Molecular FormulaC17H12F3N3O3S
Molecular Weight395.36 g/mol
Exact Mass395.06
IUPAC Name2,3,4-trifluoro-N-[3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]benzenesulfonamide
SMILESCc1cc(=O)[nH]c(-c2cccc(NS(=O)(=O)c3ccc(F)c(F)c3F)c2)n1
InChIInChI=1S/C17H12F3N3O3S/c1-9-7-14(24)22-17(21-9)10-3-2-4-11(8-10)23-27(25,26)13-6-5-12(18)15(19)16(13)20/h2-8,23H,1H3,(H,21,22,24)
InChIKeyLCUZZEXCNBBVIN-UHFFFAOYSA-N
XLogP2.96
TPSA91.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.36
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,4-trifluoro-N-[3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]benzenesulfonamide?
The IUPAC name of 2,3,4-trifluoro-N-[3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]benzenesulfonamide (CID 135974778) is 2,3,4-trifluoro-N-[3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]benzenesulfonamide.
What is the SMILES notation for 2,3,4-trifluoro-N-[3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]benzenesulfonamide?
The canonical SMILES for 2,3,4-trifluoro-N-[3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]benzenesulfonamide is Cc1cc(=O)[nH]c(-c2cccc(NS(=O)(=O)c3ccc(F)c(F)c3F)c2)n1.
What is the InChIKey of 2,3,4-trifluoro-N-[3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]benzenesulfonamide?
The InChIKey is LCUZZEXCNBBVIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N3O3S/c1-9-7-14(24)22-17(21-9)10-3-2-4-11(8-10)23-27(25,26)13-6-5-12(18)15(19)16(13)20/h2-8,23H,1H3,(H,21,22,24).
What are the key properties of 2,3,4-trifluoro-N-[3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]benzenesulfonamide?
2,3,4-trifluoro-N-[3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]benzenesulfonamide has a molecular weight of 395.36 g/mol, XLogP of 2.96, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4-trifluoro-N-[3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]benzenesulfonamide is sourced from PubChem (CID 135974778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).