8-methyl-1-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one

C21H21F3N2O4S — CID 11282441

IUPAC8-methyl-1-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
SMILESCc1cccc2c1N(C1CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC1)C(=O)OC2
InChIInChI=1S/C21H21F3N2O4S/c1-14-4-2-5-15-13-30-20(27)26(19(14)15)17-8-10-25(11-9-17)31(28,29)18-7-3-6-16(12-18)21(22,23)24/h2-7,12,17H,8-11,13H2,1H3
InChIKeyKFSGTZFKXCQVGV-UHFFFAOYSA-N
MW454.47 g/mol
LogP4.32
Rot. Bonds3

About 8-methyl-1-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one

8-methyl-1-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one (PubChem CID 11282441) has the molecular formula C21H21F3N2O4S and a molecular weight of 454.47 g/mol. Its IUPAC name is 8-methyl-1-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one.

Molecular Properties

Compound Name8-methyl-1-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
PubChem CID11282441
Molecular FormulaC21H21F3N2O4S
Molecular Weight454.47 g/mol
Exact Mass454.12
IUPAC Name8-methyl-1-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
SMILESCc1cccc2c1N(C1CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC1)C(=O)OC2
InChIInChI=1S/C21H21F3N2O4S/c1-14-4-2-5-15-13-30-20(27)26(19(14)15)17-8-10-25(11-9-17)31(28,29)18-7-3-6-16(12-18)21(22,23)24/h2-7,12,17H,8-11,13H2,1H3
InChIKeyKFSGTZFKXCQVGV-UHFFFAOYSA-N
XLogP4.32
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.47
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-methyl-1-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one?
The IUPAC name of 8-methyl-1-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one (CID 11282441) is 8-methyl-1-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one.
What is the SMILES notation for 8-methyl-1-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one?
The canonical SMILES for 8-methyl-1-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one is Cc1cccc2c1N(C1CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC1)C(=O)OC2.
What is the InChIKey of 8-methyl-1-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one?
The InChIKey is KFSGTZFKXCQVGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N2O4S/c1-14-4-2-5-15-13-30-20(27)26(19(14)15)17-8-10-25(11-9-17)31(28,29)18-7-3-6-16(12-18)21(22,23)24/h2-7,12,17H,8-11,13H2,1H3.
What are the key properties of 8-methyl-1-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one?
8-methyl-1-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one has a molecular weight of 454.47 g/mol, XLogP of 4.32, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-1-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one is sourced from PubChem (CID 11282441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).