6-bromo-1-[1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]-2,4-dihydro-3,1-benzoxazine

C19H19BrF2N2O3S — CID 91356685

IUPAC6-bromo-1-[1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]-2,4-dihydro-3,1-benzoxazine
SMILESO=S(=O)(c1ccc(F)c(F)c1)N1CCC(N2COCc3cc(Br)ccc32)CC1
InChIInChI=1S/C19H19BrF2N2O3S/c20-14-1-4-19-13(9-14)11-27-12-24(19)15-5-7-23(8-6-15)28(25,26)16-2-3-17(21)18(22)10-16/h1-4,9-10,15H,5-8,11-12H2
InChIKeyOGQYMEQVXKNVMU-UHFFFAOYSA-N
MW473.34 g/mol
LogP3.87
Rot. Bonds3

About 6-bromo-1-[1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]-2,4-dihydro-3,1-benzoxazine

6-bromo-1-[1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]-2,4-dihydro-3,1-benzoxazine (PubChem CID 91356685) has the molecular formula C19H19BrF2N2O3S and a molecular weight of 473.34 g/mol. Its IUPAC name is 6-bromo-1-[1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]-2,4-dihydro-3,1-benzoxazine.

Molecular Properties

Compound Name6-bromo-1-[1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]-2,4-dihydro-3,1-benzoxazine
PubChem CID91356685
Molecular FormulaC19H19BrF2N2O3S
Molecular Weight473.34 g/mol
Exact Mass472.03
IUPAC Name6-bromo-1-[1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]-2,4-dihydro-3,1-benzoxazine
SMILESO=S(=O)(c1ccc(F)c(F)c1)N1CCC(N2COCc3cc(Br)ccc32)CC1
InChIInChI=1S/C19H19BrF2N2O3S/c20-14-1-4-19-13(9-14)11-27-12-24(19)15-5-7-23(8-6-15)28(25,26)16-2-3-17(21)18(22)10-16/h1-4,9-10,15H,5-8,11-12H2
InChIKeyOGQYMEQVXKNVMU-UHFFFAOYSA-N
XLogP3.87
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.34
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]-8-methyl-2,4-dihydro-3,1-benzoxazine
CID 91246890
6-chloro-1-[1-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperidin-4-yl]-2,4-dihydro-3,1-benzoxazine
CID 87833961
6-chloro-1-[1-(4-nitrophenyl)sulfonylpiperidin-4-yl]-2,4-dihydro-3,1-benzoxazine
CID 69437373
1-[1-(3-methylphenyl)sulfonylpiperidin-4-yl]-2,4-dihydro-3,1-benzoxazine
CID 69442939
1-[1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one
CID 68525766
6-methyl-1-[1-(3-nitrophenyl)sulfonylpiperidin-4-yl]-2,4-dihydro-3,1-benzoxazine
CID 69440585
1-[1-(2-bromophenyl)sulfonylpiperidin-4-yl]-6-methyl-2,4-dihydro-3,1-benzoxazine
CID 69437328
6-bromo-1-[1-(3-chlorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 58792805
(3R)-1-[1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]pyrrolidin-3-ol
CID 97415191
(3S)-1-[1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]pyrrolidin-3-ol
CID 97415190
1-[1-(1-benzothiophen-3-ylsulfonyl)piperidin-4-yl]-6-fluoro-2,4-dihydro-3,1-benzoxazine
CID 90747332
6-bromo-1-[1-(3-nitrophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 58792729

Frequently Asked Questions

What is the IUPAC name of 6-bromo-1-[1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]-2,4-dihydro-3,1-benzoxazine?
The IUPAC name of 6-bromo-1-[1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]-2,4-dihydro-3,1-benzoxazine (CID 91356685) is 6-bromo-1-[1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]-2,4-dihydro-3,1-benzoxazine.
What is the SMILES notation for 6-bromo-1-[1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]-2,4-dihydro-3,1-benzoxazine?
The canonical SMILES for 6-bromo-1-[1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]-2,4-dihydro-3,1-benzoxazine is O=S(=O)(c1ccc(F)c(F)c1)N1CCC(N2COCc3cc(Br)ccc32)CC1.
What is the InChIKey of 6-bromo-1-[1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]-2,4-dihydro-3,1-benzoxazine?
The InChIKey is OGQYMEQVXKNVMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrF2N2O3S/c20-14-1-4-19-13(9-14)11-27-12-24(19)15-5-7-23(8-6-15)28(25,26)16-2-3-17(21)18(22)10-16/h1-4,9-10,15H,5-8,11-12H2.
What are the key properties of 6-bromo-1-[1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]-2,4-dihydro-3,1-benzoxazine?
6-bromo-1-[1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]-2,4-dihydro-3,1-benzoxazine has a molecular weight of 473.34 g/mol, XLogP of 3.87, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1-[1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]-2,4-dihydro-3,1-benzoxazine is sourced from PubChem (CID 91356685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).