4-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]-2-methylsulfanyl-6-(trifluoromethyl)pyrimidine

C16H14ClF4N3O2S2 — CID 67495600

IUPAC4-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]-2-methylsulfanyl-6-(trifluoromethyl)pyrimidine
SMILESCSc1nc(N2CC[C@H](S(=O)(=O)c3ccc(F)cc3Cl)C2)cc(C(F)(F)F)n1
InChIInChI=1S/C16H14ClF4N3O2S2/c1-27-15-22-13(16(19,20)21)7-14(23-15)24-5-4-10(8-24)28(25,26)12-3-2-9(18)6-11(12)17/h2-3,6-7,10H,4-5,8H2,1H3/t10-/m0/s1
InChIKeyXHCWUVDCUZJYLE-JTQLQIEISA-N
MW455.89 g/mol
LogP4.06
Rot. Bonds4

About 4-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]-2-methylsulfanyl-6-(trifluoromethyl)pyrimidine

4-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]-2-methylsulfanyl-6-(trifluoromethyl)pyrimidine (PubChem CID 67495600) has the molecular formula C16H14ClF4N3O2S2 and a molecular weight of 455.89 g/mol. Its IUPAC name is 4-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]-2-methylsulfanyl-6-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name4-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]-2-methylsulfanyl-6-(trifluoromethyl)pyrimidine
PubChem CID67495600
Molecular FormulaC16H14ClF4N3O2S2
Molecular Weight455.89 g/mol
Exact Mass455.02
IUPAC Name4-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]-2-methylsulfanyl-6-(trifluoromethyl)pyrimidine
SMILESCSc1nc(N2CC[C@H](S(=O)(=O)c3ccc(F)cc3Cl)C2)cc(C(F)(F)F)n1
InChIInChI=1S/C16H14ClF4N3O2S2/c1-27-15-22-13(16(19,20)21)7-14(23-15)24-5-4-10(8-24)28(25,26)12-3-2-9(18)6-11(12)17/h2-3,6-7,10H,4-5,8H2,1H3/t10-/m0/s1
InChIKeyXHCWUVDCUZJYLE-JTQLQIEISA-N
XLogP4.06
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.89
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]-2-methylsulfanyl-6-(trifluoromethyl)pyrimidine?
The IUPAC name of 4-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]-2-methylsulfanyl-6-(trifluoromethyl)pyrimidine (CID 67495600) is 4-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]-2-methylsulfanyl-6-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 4-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]-2-methylsulfanyl-6-(trifluoromethyl)pyrimidine?
The canonical SMILES for 4-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]-2-methylsulfanyl-6-(trifluoromethyl)pyrimidine is CSc1nc(N2CC[C@H](S(=O)(=O)c3ccc(F)cc3Cl)C2)cc(C(F)(F)F)n1.
What is the InChIKey of 4-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]-2-methylsulfanyl-6-(trifluoromethyl)pyrimidine?
The InChIKey is XHCWUVDCUZJYLE-JTQLQIEISA-N. The full InChI is InChI=1S/C16H14ClF4N3O2S2/c1-27-15-22-13(16(19,20)21)7-14(23-15)24-5-4-10(8-24)28(25,26)12-3-2-9(18)6-11(12)17/h2-3,6-7,10H,4-5,8H2,1H3/t10-/m0/s1.
What are the key properties of 4-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]-2-methylsulfanyl-6-(trifluoromethyl)pyrimidine?
4-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]-2-methylsulfanyl-6-(trifluoromethyl)pyrimidine has a molecular weight of 455.89 g/mol, XLogP of 4.06, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]-2-methylsulfanyl-6-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 67495600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).