2-[4-[3-(difluoromethyl)phenyl]sulfonyl-4-methyloxan-2-yl]-3-methylsulfonyl-5-(trifluoromethyl)pyridine

C20H20F5NO5S2 — CID 118434210

IUPAC2-[4-[3-(difluoromethyl)phenyl]sulfonyl-4-methyloxan-2-yl]-3-methylsulfonyl-5-(trifluoromethyl)pyridine
SMILESCC1(S(=O)(=O)c2cccc(C(F)F)c2)CCOC(c2ncc(C(F)(F)F)cc2S(C)(=O)=O)C1
InChIInChI=1S/C20H20F5NO5S2/c1-19(33(29,30)14-5-3-4-12(8-14)18(21)22)6-7-31-15(10-19)17-16(32(2,27)28)9-13(11-26-17)20(23,24)25/h3-5,8-9,11,15,18H,6-7,10H2,1-2H3
InChIKeyGTXMLUAGBGLOOL-UHFFFAOYSA-N
MW513.51 g/mol
LogP4.53
Rot. Bonds5

About 2-[4-[3-(difluoromethyl)phenyl]sulfonyl-4-methyloxan-2-yl]-3-methylsulfonyl-5-(trifluoromethyl)pyridine

2-[4-[3-(difluoromethyl)phenyl]sulfonyl-4-methyloxan-2-yl]-3-methylsulfonyl-5-(trifluoromethyl)pyridine (PubChem CID 118434210) has the molecular formula C20H20F5NO5S2 and a molecular weight of 513.51 g/mol. Its IUPAC name is 2-[4-[3-(difluoromethyl)phenyl]sulfonyl-4-methyloxan-2-yl]-3-methylsulfonyl-5-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name2-[4-[3-(difluoromethyl)phenyl]sulfonyl-4-methyloxan-2-yl]-3-methylsulfonyl-5-(trifluoromethyl)pyridine
PubChem CID118434210
Molecular FormulaC20H20F5NO5S2
Molecular Weight513.51 g/mol
Exact Mass513.07
IUPAC Name2-[4-[3-(difluoromethyl)phenyl]sulfonyl-4-methyloxan-2-yl]-3-methylsulfonyl-5-(trifluoromethyl)pyridine
SMILESCC1(S(=O)(=O)c2cccc(C(F)F)c2)CCOC(c2ncc(C(F)(F)F)cc2S(C)(=O)=O)C1
InChIInChI=1S/C20H20F5NO5S2/c1-19(33(29,30)14-5-3-4-12(8-14)18(21)22)6-7-31-15(10-19)17-16(32(2,27)28)9-13(11-26-17)20(23,24)25/h3-5,8-9,11,15,18H,6-7,10H2,1-2H3
InChIKeyGTXMLUAGBGLOOL-UHFFFAOYSA-N
XLogP4.53
TPSA90.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.51
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(difluoromethyl)phenyl]sulfonyl-4-methyloxan-2-yl]-3-methylsulfonyl-5-(trifluoromethyl)pyridine?
The IUPAC name of 2-[4-[3-(difluoromethyl)phenyl]sulfonyl-4-methyloxan-2-yl]-3-methylsulfonyl-5-(trifluoromethyl)pyridine (CID 118434210) is 2-[4-[3-(difluoromethyl)phenyl]sulfonyl-4-methyloxan-2-yl]-3-methylsulfonyl-5-(trifluoromethyl)pyridine.
What is the SMILES notation for 2-[4-[3-(difluoromethyl)phenyl]sulfonyl-4-methyloxan-2-yl]-3-methylsulfonyl-5-(trifluoromethyl)pyridine?
The canonical SMILES for 2-[4-[3-(difluoromethyl)phenyl]sulfonyl-4-methyloxan-2-yl]-3-methylsulfonyl-5-(trifluoromethyl)pyridine is CC1(S(=O)(=O)c2cccc(C(F)F)c2)CCOC(c2ncc(C(F)(F)F)cc2S(C)(=O)=O)C1.
What is the InChIKey of 2-[4-[3-(difluoromethyl)phenyl]sulfonyl-4-methyloxan-2-yl]-3-methylsulfonyl-5-(trifluoromethyl)pyridine?
The InChIKey is GTXMLUAGBGLOOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F5NO5S2/c1-19(33(29,30)14-5-3-4-12(8-14)18(21)22)6-7-31-15(10-19)17-16(32(2,27)28)9-13(11-26-17)20(23,24)25/h3-5,8-9,11,15,18H,6-7,10H2,1-2H3.
What are the key properties of 2-[4-[3-(difluoromethyl)phenyl]sulfonyl-4-methyloxan-2-yl]-3-methylsulfonyl-5-(trifluoromethyl)pyridine?
2-[4-[3-(difluoromethyl)phenyl]sulfonyl-4-methyloxan-2-yl]-3-methylsulfonyl-5-(trifluoromethyl)pyridine has a molecular weight of 513.51 g/mol, XLogP of 4.53, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(difluoromethyl)phenyl]sulfonyl-4-methyloxan-2-yl]-3-methylsulfonyl-5-(trifluoromethyl)pyridine is sourced from PubChem (CID 118434210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).