1-[1-[4-bromo-3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-5-chloro-4H-3,1-benzoxazin-2-one

C20H17BrClF3N2O4S — CID 68531724

IUPAC1-[1-[4-bromo-3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-5-chloro-4H-3,1-benzoxazin-2-one
SMILESO=C1OCc2c(Cl)cccc2N1C1CCN(S(=O)(=O)c2ccc(Br)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C20H17BrClF3N2O4S/c21-16-5-4-13(10-15(16)20(23,24)25)32(29,30)26-8-6-12(7-9-26)27-18-3-1-2-17(22)14(18)11-31-19(27)28/h1-5,10,12H,6-9,11H2
InChIKeyIUHWLCYMAZKIRM-UHFFFAOYSA-N
MW553.78 g/mol
LogP5.43
Rot. Bonds3

About 1-[1-[4-bromo-3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-5-chloro-4H-3,1-benzoxazin-2-one

1-[1-[4-bromo-3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-5-chloro-4H-3,1-benzoxazin-2-one (PubChem CID 68531724) has the molecular formula C20H17BrClF3N2O4S and a molecular weight of 553.78 g/mol. Its IUPAC name is 1-[1-[4-bromo-3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-5-chloro-4H-3,1-benzoxazin-2-one.

Molecular Properties

Compound Name1-[1-[4-bromo-3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-5-chloro-4H-3,1-benzoxazin-2-one
PubChem CID68531724
Molecular FormulaC20H17BrClF3N2O4S
Molecular Weight553.78 g/mol
Exact Mass551.97
IUPAC Name1-[1-[4-bromo-3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-5-chloro-4H-3,1-benzoxazin-2-one
SMILESO=C1OCc2c(Cl)cccc2N1C1CCN(S(=O)(=O)c2ccc(Br)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C20H17BrClF3N2O4S/c21-16-5-4-13(10-15(16)20(23,24)25)32(29,30)26-8-6-12(7-9-26)27-18-3-1-2-17(22)14(18)11-31-19(27)28/h1-5,10,12H,6-9,11H2
InChIKeyIUHWLCYMAZKIRM-UHFFFAOYSA-N
XLogP5.43
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.78
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-(4-bromo-3-methylphenyl)sulfonylpiperidin-4-yl]-5-chloro-4H-3,1-benzoxazin-2-one
CID 68531356
5-chloro-1-(1-naphthalen-2-ylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one
CID 68530897
1-[1-[4-bromo-3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one
CID 68527627
5-chloro-1-(1-quinolin-6-ylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one
CID 69028522
5-chloro-1-[1-(4-fluoronaphthalen-1-yl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 68532698
6-bromo-1-[1-(3-chlorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 58792805
6-chloro-1-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 58792885
1-[1-(3-fluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 58792794
3-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-1,3-oxazolidine-2,4-dione
CID 121156792
1-[1-(4-chloro-3-nitrosophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 89174918
N-[5-[4-(5-chloro-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]sulfonyl-1,3-thiazol-2-yl]acetamide;methane
CID 87602795
3-[1-(3-methylphenyl)sulfonylpiperidin-4-yl]-1,3-oxazolidine-2,4-dione
CID 121156763

Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-bromo-3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-5-chloro-4H-3,1-benzoxazin-2-one?
The IUPAC name of 1-[1-[4-bromo-3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-5-chloro-4H-3,1-benzoxazin-2-one (CID 68531724) is 1-[1-[4-bromo-3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-5-chloro-4H-3,1-benzoxazin-2-one.
What is the SMILES notation for 1-[1-[4-bromo-3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-5-chloro-4H-3,1-benzoxazin-2-one?
The canonical SMILES for 1-[1-[4-bromo-3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-5-chloro-4H-3,1-benzoxazin-2-one is O=C1OCc2c(Cl)cccc2N1C1CCN(S(=O)(=O)c2ccc(Br)c(C(F)(F)F)c2)CC1.
What is the InChIKey of 1-[1-[4-bromo-3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-5-chloro-4H-3,1-benzoxazin-2-one?
The InChIKey is IUHWLCYMAZKIRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrClF3N2O4S/c21-16-5-4-13(10-15(16)20(23,24)25)32(29,30)26-8-6-12(7-9-26)27-18-3-1-2-17(22)14(18)11-31-19(27)28/h1-5,10,12H,6-9,11H2.
What are the key properties of 1-[1-[4-bromo-3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-5-chloro-4H-3,1-benzoxazin-2-one?
1-[1-[4-bromo-3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-5-chloro-4H-3,1-benzoxazin-2-one has a molecular weight of 553.78 g/mol, XLogP of 5.43, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4-bromo-3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-5-chloro-4H-3,1-benzoxazin-2-one is sourced from PubChem (CID 68531724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).