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

C21H20BrF3N2O4S — CID 68527627

IUPAC1-[1-[4-bromo-3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one
SMILESCc1ccc2c(c1)COC(=O)N2C1CCN(S(=O)(=O)c2ccc(Br)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C21H20BrF3N2O4S/c1-13-2-5-19-14(10-13)12-31-20(28)27(19)15-6-8-26(9-7-15)32(29,30)16-3-4-18(22)17(11-16)21(23,24)25/h2-5,10-11,15H,6-9,12H2,1H3
InChIKeyAOZWGGQPWKOQLN-UHFFFAOYSA-N
MW533.37 g/mol
LogP5.09
Rot. Bonds3

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

1-[1-[4-bromo-3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one (PubChem CID 68527627) has the molecular formula C21H20BrF3N2O4S and a molecular weight of 533.37 g/mol. Its IUPAC name is 1-[1-[4-bromo-3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one.

Molecular Properties

Compound Name1-[1-[4-bromo-3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one
PubChem CID68527627
Molecular FormulaC21H20BrF3N2O4S
Molecular Weight533.37 g/mol
Exact Mass532.03
IUPAC Name1-[1-[4-bromo-3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one
SMILESCc1ccc2c(c1)COC(=O)N2C1CCN(S(=O)(=O)c2ccc(Br)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C21H20BrF3N2O4S/c1-13-2-5-19-14(10-13)12-31-20(28)27(19)15-6-8-26(9-7-15)32(29,30)16-3-4-18(22)17(11-16)21(23,24)25/h2-5,10-11,15H,6-9,12H2,1H3
InChIKeyAOZWGGQPWKOQLN-UHFFFAOYSA-N
XLogP5.09
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.37
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-(4-bromophenyl)sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one
CID 58792726
1-[1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one
CID 68525766
1-[1-[3-(1,1-difluoroethyl)phenyl]sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one
CID 162580594
1-[1-[4-bromo-3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-5-chloro-4H-3,1-benzoxazin-2-one
CID 68531724
1-[1-(2-bromo-4,6-difluorophenyl)sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one
CID 68529407
1-[1-(2-chlorophenyl)sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one
CID 58792703
[3-[4-(6-methyl-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]sulfonylphenyl] hypochlorite
CID 142998730
1-[1-[4-(4-iodophenoxy)phenyl]sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one
CID 142998583
6-methyl-1-[1-(4-methylnaphthalen-1-yl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 68525207
6-methyl-1-[1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 58792849
6-chloro-1-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 58792885
6-bromo-1-[1-(3-chlorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 58792805

Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-bromo-3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one?
The IUPAC name of 1-[1-[4-bromo-3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one (CID 68527627) is 1-[1-[4-bromo-3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one.
What is the SMILES notation for 1-[1-[4-bromo-3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one?
The canonical SMILES for 1-[1-[4-bromo-3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one is Cc1ccc2c(c1)COC(=O)N2C1CCN(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]-6-methyl-4H-3,1-benzoxazin-2-one?
The InChIKey is AOZWGGQPWKOQLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrF3N2O4S/c1-13-2-5-19-14(10-13)12-31-20(28)27(19)15-6-8-26(9-7-15)32(29,30)16-3-4-18(22)17(11-16)21(23,24)25/h2-5,10-11,15H,6-9,12H2,1H3.
What are the key properties of 1-[1-[4-bromo-3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one?
1-[1-[4-bromo-3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one has a molecular weight of 533.37 g/mol, XLogP of 5.09, 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]-6-methyl-4H-3,1-benzoxazin-2-one is sourced from PubChem (CID 68527627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).