4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2,3,5,6-tetrafluorobenzenesulfonamide

C12H9F4N3O2S2 — CID 71299336

IUPAC4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2,3,5,6-tetrafluorobenzenesulfonamide
SMILESCc1cc(C)nc(Sc2c(F)c(F)c(S(N)(=O)=O)c(F)c2F)n1
InChIInChI=1S/C12H9F4N3O2S2/c1-4-3-5(2)19-12(18-4)22-10-6(13)8(15)11(23(17,20)21)9(16)7(10)14/h3H,1-2H3,(H2,17,20,21)
InChIKeyPKQIZTGHFBCYEN-UHFFFAOYSA-N
MW367.35 g/mol
LogP2.45
Rot. Bonds3

About 4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2,3,5,6-tetrafluorobenzenesulfonamide

4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2,3,5,6-tetrafluorobenzenesulfonamide (PubChem CID 71299336) has the molecular formula C12H9F4N3O2S2 and a molecular weight of 367.35 g/mol. Its IUPAC name is 4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2,3,5,6-tetrafluorobenzenesulfonamide.

Molecular Properties

Compound Name4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2,3,5,6-tetrafluorobenzenesulfonamide
PubChem CID71299336
Molecular FormulaC12H9F4N3O2S2
Molecular Weight367.35 g/mol
Exact Mass367.01
IUPAC Name4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2,3,5,6-tetrafluorobenzenesulfonamide
SMILESCc1cc(C)nc(Sc2c(F)c(F)c(S(N)(=O)=O)c(F)c2F)n1
InChIInChI=1S/C12H9F4N3O2S2/c1-4-3-5(2)19-12(18-4)22-10-6(13)8(15)11(23(17,20)21)9(16)7(10)14/h3H,1-2H3,(H2,17,20,21)
InChIKeyPKQIZTGHFBCYEN-UHFFFAOYSA-N
XLogP2.45
TPSA85.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.35
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2,3,5,6-tetrafluorobenzenesulfonamide?
The IUPAC name of 4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2,3,5,6-tetrafluorobenzenesulfonamide (CID 71299336) is 4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2,3,5,6-tetrafluorobenzenesulfonamide.
What is the SMILES notation for 4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2,3,5,6-tetrafluorobenzenesulfonamide?
The canonical SMILES for 4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2,3,5,6-tetrafluorobenzenesulfonamide is Cc1cc(C)nc(Sc2c(F)c(F)c(S(N)(=O)=O)c(F)c2F)n1.
What is the InChIKey of 4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2,3,5,6-tetrafluorobenzenesulfonamide?
The InChIKey is PKQIZTGHFBCYEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F4N3O2S2/c1-4-3-5(2)19-12(18-4)22-10-6(13)8(15)11(23(17,20)21)9(16)7(10)14/h3H,1-2H3,(H2,17,20,21).
What are the key properties of 4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2,3,5,6-tetrafluorobenzenesulfonamide?
4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2,3,5,6-tetrafluorobenzenesulfonamide has a molecular weight of 367.35 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2,3,5,6-tetrafluorobenzenesulfonamide is sourced from PubChem (CID 71299336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).