1-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-2,4-dihydro-3,1-benzoxazine

C20H21F3N2O3S — CID 69435210

IUPAC1-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-2,4-dihydro-3,1-benzoxazine
SMILESO=S(=O)(c1ccccc1C(F)(F)F)N1CCC(N2COCc3ccccc32)CC1
InChIInChI=1S/C20H21F3N2O3S/c21-20(22,23)17-6-2-4-8-19(17)29(26,27)24-11-9-16(10-12-24)25-14-28-13-15-5-1-3-7-18(15)25/h1-8,16H,9-14H2
InChIKeyRAXVWAUXSYTLOZ-UHFFFAOYSA-N
MW426.46 g/mol
LogP3.85
Rot. Bonds3

About 1-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-2,4-dihydro-3,1-benzoxazine

1-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-2,4-dihydro-3,1-benzoxazine (PubChem CID 69435210) has the molecular formula C20H21F3N2O3S and a molecular weight of 426.46 g/mol. Its IUPAC name is 1-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-2,4-dihydro-3,1-benzoxazine.

Molecular Properties

Compound Name1-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-2,4-dihydro-3,1-benzoxazine
PubChem CID69435210
Molecular FormulaC20H21F3N2O3S
Molecular Weight426.46 g/mol
Exact Mass426.12
IUPAC Name1-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-2,4-dihydro-3,1-benzoxazine
SMILESO=S(=O)(c1ccccc1C(F)(F)F)N1CCC(N2COCc3ccccc32)CC1
InChIInChI=1S/C20H21F3N2O3S/c21-20(22,23)17-6-2-4-8-19(17)29(26,27)24-11-9-16(10-12-24)25-14-28-13-15-5-1-3-7-18(15)25/h1-8,16H,9-14H2
InChIKeyRAXVWAUXSYTLOZ-UHFFFAOYSA-N
XLogP3.85
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.46
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-2,4-dihydro-3,1-benzoxazine?
The IUPAC name of 1-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-2,4-dihydro-3,1-benzoxazine (CID 69435210) is 1-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-2,4-dihydro-3,1-benzoxazine.
What is the SMILES notation for 1-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-2,4-dihydro-3,1-benzoxazine?
The canonical SMILES for 1-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-2,4-dihydro-3,1-benzoxazine is O=S(=O)(c1ccccc1C(F)(F)F)N1CCC(N2COCc3ccccc32)CC1.
What is the InChIKey of 1-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-2,4-dihydro-3,1-benzoxazine?
The InChIKey is RAXVWAUXSYTLOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N2O3S/c21-20(22,23)17-6-2-4-8-19(17)29(26,27)24-11-9-16(10-12-24)25-14-28-13-15-5-1-3-7-18(15)25/h1-8,16H,9-14H2.
What are the key properties of 1-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-2,4-dihydro-3,1-benzoxazine?
1-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-2,4-dihydro-3,1-benzoxazine has a molecular weight of 426.46 g/mol, XLogP of 3.85, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-2,4-dihydro-3,1-benzoxazine is sourced from PubChem (CID 69435210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).