2-fluoro-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]benzamide

C20H19F4NO4S — CID 118432498

IUPAC2-fluoro-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]benzamide
SMILESCC1(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCOC(c2ccc(F)c(C(N)=O)c2)C1
InChIInChI=1S/C20H19F4NO4S/c1-19(30(27,28)14-4-2-3-13(10-14)20(22,23)24)7-8-29-17(11-19)12-5-6-16(21)15(9-12)18(25)26/h2-6,9-10,17H,7-8,11H2,1H3,(H2,25,26)
InChIKeyGZMHXTDQWVUIGQ-UHFFFAOYSA-N
MW445.43 g/mol
LogP4.03
Rot. Bonds4

About 2-fluoro-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]benzamide

2-fluoro-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]benzamide (PubChem CID 118432498) has the molecular formula C20H19F4NO4S and a molecular weight of 445.43 g/mol. Its IUPAC name is 2-fluoro-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]benzamide.

Molecular Properties

Compound Name2-fluoro-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]benzamide
PubChem CID118432498
Molecular FormulaC20H19F4NO4S
Molecular Weight445.43 g/mol
Exact Mass445.10
IUPAC Name2-fluoro-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]benzamide
SMILESCC1(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCOC(c2ccc(F)c(C(N)=O)c2)C1
InChIInChI=1S/C20H19F4NO4S/c1-19(30(27,28)14-4-2-3-13(10-14)20(22,23)24)7-8-29-17(11-19)12-5-6-16(21)15(9-12)18(25)26/h2-6,9-10,17H,7-8,11H2,1H3,(H2,25,26)
InChIKeyGZMHXTDQWVUIGQ-UHFFFAOYSA-N
XLogP4.03
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.43
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]benzamide?
The IUPAC name of 2-fluoro-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]benzamide (CID 118432498) is 2-fluoro-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]benzamide.
What is the SMILES notation for 2-fluoro-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]benzamide?
The canonical SMILES for 2-fluoro-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]benzamide is CC1(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCOC(c2ccc(F)c(C(N)=O)c2)C1.
What is the InChIKey of 2-fluoro-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]benzamide?
The InChIKey is GZMHXTDQWVUIGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F4NO4S/c1-19(30(27,28)14-4-2-3-13(10-14)20(22,23)24)7-8-29-17(11-19)12-5-6-16(21)15(9-12)18(25)26/h2-6,9-10,17H,7-8,11H2,1H3,(H2,25,26).
What are the key properties of 2-fluoro-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]benzamide?
2-fluoro-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]benzamide has a molecular weight of 445.43 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]benzamide is sourced from PubChem (CID 118432498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).