3-chloro-5-methylsulfonyl-2-[4-methyl-4-[3-(trifluoromethoxy)phenyl]sulfonyloxan-2-yl]pyridine

C19H19ClF3NO6S2 — CID 118434373

IUPAC3-chloro-5-methylsulfonyl-2-[4-methyl-4-[3-(trifluoromethoxy)phenyl]sulfonyloxan-2-yl]pyridine
SMILESCC1(S(=O)(=O)c2cccc(OC(F)(F)F)c2)CCOC(c2ncc(S(C)(=O)=O)cc2Cl)C1
InChIInChI=1S/C19H19ClF3NO6S2/c1-18(32(27,28)13-5-3-4-12(8-13)30-19(21,22)23)6-7-29-16(10-18)17-15(20)9-14(11-24-17)31(2,25)26/h3-5,8-9,11,16H,6-7,10H2,1-2H3
InChIKeyUREPXYWRFNQWLP-UHFFFAOYSA-N
MW513.94 g/mol
LogP4.12
Rot. Bonds5

About 3-chloro-5-methylsulfonyl-2-[4-methyl-4-[3-(trifluoromethoxy)phenyl]sulfonyloxan-2-yl]pyridine

3-chloro-5-methylsulfonyl-2-[4-methyl-4-[3-(trifluoromethoxy)phenyl]sulfonyloxan-2-yl]pyridine (PubChem CID 118434373) has the molecular formula C19H19ClF3NO6S2 and a molecular weight of 513.94 g/mol. Its IUPAC name is 3-chloro-5-methylsulfonyl-2-[4-methyl-4-[3-(trifluoromethoxy)phenyl]sulfonyloxan-2-yl]pyridine.

Molecular Properties

Compound Name3-chloro-5-methylsulfonyl-2-[4-methyl-4-[3-(trifluoromethoxy)phenyl]sulfonyloxan-2-yl]pyridine
PubChem CID118434373
Molecular FormulaC19H19ClF3NO6S2
Molecular Weight513.94 g/mol
Exact Mass513.03
IUPAC Name3-chloro-5-methylsulfonyl-2-[4-methyl-4-[3-(trifluoromethoxy)phenyl]sulfonyloxan-2-yl]pyridine
SMILESCC1(S(=O)(=O)c2cccc(OC(F)(F)F)c2)CCOC(c2ncc(S(C)(=O)=O)cc2Cl)C1
InChIInChI=1S/C19H19ClF3NO6S2/c1-18(32(27,28)13-5-3-4-12(8-13)30-19(21,22)23)6-7-29-16(10-18)17-15(20)9-14(11-24-17)31(2,25)26/h3-5,8-9,11,16H,6-7,10H2,1-2H3
InChIKeyUREPXYWRFNQWLP-UHFFFAOYSA-N
XLogP4.12
TPSA99.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.94
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

US20240400579, Example 246
CID 168907577
2-[(4-Chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-3-prop-2-enoxypyridine
CID 11430498
2-(Difluoromethyl)-3-methoxy-5-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]pyridine
CID 22917298
2-[(4-Chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-3-methoxypyridine
CID 23114769
tert-butyl 4-[5-chloro-6-[(2,3-difluoro-4-methylsulfonylphenoxy)methyl]-3-pyridinyl]-3-methyl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 56960259
3-Chloro-2-(2-fluoro-4-methoxyphenyl)-5-methylsulfonylpyridine
CID 67667457
3-Chloro-5-(difluoromethoxy)-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine
CID 118434209
2-[4-[3-(Difluoromethyl)phenyl]sulfonyl-4-methyloxan-2-yl]-3-methylsulfonyl-5-(trifluoromethyl)pyridine
CID 118434210
2-[4-Methyl-4-(3-methylsulfonylphenyl)sulfonyloxan-2-yl]-3-methylsulfonyl-5-(trifluoromethyl)pyridine
CID 118434230
3-Chloro-5-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine
CID 118434231
5-bromo-3-chloro-2-(4-methyl-4-((3-(trifluoromethyl)phenyl)sulfonyl)tetrahydro-2H-pyran-2-yl)pyridine
CID 118434232
5-Bromo-3-chloro-2-[4-[3-(difluoromethoxy)phenyl]sulfonyloxan-2-yl]pyridine
CID 118434235

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-methylsulfonyl-2-[4-methyl-4-[3-(trifluoromethoxy)phenyl]sulfonyloxan-2-yl]pyridine?
The IUPAC name of 3-chloro-5-methylsulfonyl-2-[4-methyl-4-[3-(trifluoromethoxy)phenyl]sulfonyloxan-2-yl]pyridine (CID 118434373) is 3-chloro-5-methylsulfonyl-2-[4-methyl-4-[3-(trifluoromethoxy)phenyl]sulfonyloxan-2-yl]pyridine.
What is the SMILES notation for 3-chloro-5-methylsulfonyl-2-[4-methyl-4-[3-(trifluoromethoxy)phenyl]sulfonyloxan-2-yl]pyridine?
The canonical SMILES for 3-chloro-5-methylsulfonyl-2-[4-methyl-4-[3-(trifluoromethoxy)phenyl]sulfonyloxan-2-yl]pyridine is CC1(S(=O)(=O)c2cccc(OC(F)(F)F)c2)CCOC(c2ncc(S(C)(=O)=O)cc2Cl)C1.
What is the InChIKey of 3-chloro-5-methylsulfonyl-2-[4-methyl-4-[3-(trifluoromethoxy)phenyl]sulfonyloxan-2-yl]pyridine?
The InChIKey is UREPXYWRFNQWLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClF3NO6S2/c1-18(32(27,28)13-5-3-4-12(8-13)30-19(21,22)23)6-7-29-16(10-18)17-15(20)9-14(11-24-17)31(2,25)26/h3-5,8-9,11,16H,6-7,10H2,1-2H3.
What are the key properties of 3-chloro-5-methylsulfonyl-2-[4-methyl-4-[3-(trifluoromethoxy)phenyl]sulfonyloxan-2-yl]pyridine?
3-chloro-5-methylsulfonyl-2-[4-methyl-4-[3-(trifluoromethoxy)phenyl]sulfonyloxan-2-yl]pyridine has a molecular weight of 513.94 g/mol, XLogP of 4.12, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-methylsulfonyl-2-[4-methyl-4-[3-(trifluoromethoxy)phenyl]sulfonyloxan-2-yl]pyridine is sourced from PubChem (CID 118434373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).