2,3,4,5,6-pentafluoro-N-methyl-N-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)benzenesulfonamide

C12H8F5N3O4S — CID 167892907

IUPAC2,3,4,5,6-pentafluoro-N-methyl-N-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)benzenesulfonamide
SMILESCc1[nH]c(=O)[nH]c(=O)c1N(C)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C12H8F5N3O4S/c1-3-9(11(21)19-12(22)18-3)20(2)25(23,24)10-7(16)5(14)4(13)6(15)8(10)17/h1-2H3,(H2,18,19,21,22)
InChIKeyUNIIBEJCTWLRCU-UHFFFAOYSA-N
MW385.27 g/mol
LogP0.89
Rot. Bonds3

About 2,3,4,5,6-pentafluoro-N-methyl-N-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)benzenesulfonamide

2,3,4,5,6-pentafluoro-N-methyl-N-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)benzenesulfonamide (PubChem CID 167892907) has the molecular formula C12H8F5N3O4S and a molecular weight of 385.27 g/mol. Its IUPAC name is 2,3,4,5,6-pentafluoro-N-methyl-N-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name2,3,4,5,6-pentafluoro-N-methyl-N-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)benzenesulfonamide
PubChem CID167892907
Molecular FormulaC12H8F5N3O4S
Molecular Weight385.27 g/mol
Exact Mass385.02
IUPAC Name2,3,4,5,6-pentafluoro-N-methyl-N-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)benzenesulfonamide
SMILESCc1[nH]c(=O)[nH]c(=O)c1N(C)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C12H8F5N3O4S/c1-3-9(11(21)19-12(22)18-3)20(2)25(23,24)10-7(16)5(14)4(13)6(15)8(10)17/h1-2H3,(H2,18,19,21,22)
InChIKeyUNIIBEJCTWLRCU-UHFFFAOYSA-N
XLogP0.89
TPSA103.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.27
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-(2,4-dihydroxy-6-methylpyrimidin-5-yl)benzenesulfonamide
CID 851471

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,6-pentafluoro-N-methyl-N-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)benzenesulfonamide?
The IUPAC name of 2,3,4,5,6-pentafluoro-N-methyl-N-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)benzenesulfonamide (CID 167892907) is 2,3,4,5,6-pentafluoro-N-methyl-N-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)benzenesulfonamide.
What is the SMILES notation for 2,3,4,5,6-pentafluoro-N-methyl-N-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)benzenesulfonamide?
The canonical SMILES for 2,3,4,5,6-pentafluoro-N-methyl-N-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)benzenesulfonamide is Cc1[nH]c(=O)[nH]c(=O)c1N(C)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 2,3,4,5,6-pentafluoro-N-methyl-N-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)benzenesulfonamide?
The InChIKey is UNIIBEJCTWLRCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F5N3O4S/c1-3-9(11(21)19-12(22)18-3)20(2)25(23,24)10-7(16)5(14)4(13)6(15)8(10)17/h1-2H3,(H2,18,19,21,22).
What are the key properties of 2,3,4,5,6-pentafluoro-N-methyl-N-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)benzenesulfonamide?
2,3,4,5,6-pentafluoro-N-methyl-N-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)benzenesulfonamide has a molecular weight of 385.27 g/mol, XLogP of 0.89, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5,6-pentafluoro-N-methyl-N-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)benzenesulfonamide is sourced from PubChem (CID 167892907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).