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

C20H18ClF3N2O4S — CID 11294460

IUPAC6-chloro-1-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
SMILESO=C1OCc2cc(Cl)ccc2N1C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C20H18ClF3N2O4S/c21-15-4-5-18-13(10-15)12-30-19(27)26(18)16-6-8-25(9-7-16)31(28,29)17-3-1-2-14(11-17)20(22,23)24/h1-5,10-11,16H,6-9,12H2
InChIKeyRTWVNLLJJFLFTI-UHFFFAOYSA-N
MW474.89 g/mol
LogP4.67
Rot. Bonds3

About 6-chloro-1-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one

6-chloro-1-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one (PubChem CID 11294460) has the molecular formula C20H18ClF3N2O4S and a molecular weight of 474.89 g/mol. Its IUPAC name is 6-chloro-1-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one.

Molecular Properties

Compound Name6-chloro-1-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
PubChem CID11294460
Molecular FormulaC20H18ClF3N2O4S
Molecular Weight474.89 g/mol
Exact Mass474.06
IUPAC Name6-chloro-1-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
SMILESO=C1OCc2cc(Cl)ccc2N1C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C20H18ClF3N2O4S/c21-15-4-5-18-13(10-15)12-30-19(27)26(18)16-6-8-25(9-7-16)31(28,29)17-3-1-2-14(11-17)20(22,23)24/h1-5,10-11,16H,6-9,12H2
InChIKeyRTWVNLLJJFLFTI-UHFFFAOYSA-N
XLogP4.67
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.89
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one?
The IUPAC name of 6-chloro-1-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one (CID 11294460) is 6-chloro-1-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one.
What is the SMILES notation for 6-chloro-1-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one?
The canonical SMILES for 6-chloro-1-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one is O=C1OCc2cc(Cl)ccc2N1C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 6-chloro-1-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one?
The InChIKey is RTWVNLLJJFLFTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF3N2O4S/c21-15-4-5-18-13(10-15)12-30-19(27)26(18)16-6-8-25(9-7-16)31(28,29)17-3-1-2-14(11-17)20(22,23)24/h1-5,10-11,16H,6-9,12H2.
What are the key properties of 6-chloro-1-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one?
6-chloro-1-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one has a molecular weight of 474.89 g/mol, XLogP of 4.67, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one is sourced from PubChem (CID 11294460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).