1-[1-(2-bromo-4,6-difluorophenyl)sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one

C20H19BrF2N2O4S — CID 68525238

IUPAC1-[1-(2-bromo-4,6-difluorophenyl)sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one
SMILESCc1cccc2c1N(C1CCN(S(=O)(=O)c3c(F)cc(F)cc3Br)CC1)C(=O)OC2
InChIInChI=1S/C20H19BrF2N2O4S/c1-12-3-2-4-13-11-29-20(26)25(18(12)13)15-5-7-24(8-6-15)30(27,28)19-16(21)9-14(22)10-17(19)23/h2-4,9-10,15H,5-8,11H2,1H3
InChIKeyCFPHLNOWCSTQRQ-UHFFFAOYSA-N
MW501.35 g/mol
LogP4.35
Rot. Bonds3

About 1-[1-(2-bromo-4,6-difluorophenyl)sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one

1-[1-(2-bromo-4,6-difluorophenyl)sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one (PubChem CID 68525238) has the molecular formula C20H19BrF2N2O4S and a molecular weight of 501.35 g/mol. Its IUPAC name is 1-[1-(2-bromo-4,6-difluorophenyl)sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one.

Molecular Properties

Compound Name1-[1-(2-bromo-4,6-difluorophenyl)sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one
PubChem CID68525238
Molecular FormulaC20H19BrF2N2O4S
Molecular Weight501.35 g/mol
Exact Mass500.02
IUPAC Name1-[1-(2-bromo-4,6-difluorophenyl)sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one
SMILESCc1cccc2c1N(C1CCN(S(=O)(=O)c3c(F)cc(F)cc3Br)CC1)C(=O)OC2
InChIInChI=1S/C20H19BrF2N2O4S/c1-12-3-2-4-13-11-29-20(26)25(18(12)13)15-5-7-24(8-6-15)30(27,28)19-16(21)9-14(22)10-17(19)23/h2-4,9-10,15H,5-8,11H2,1H3
InChIKeyCFPHLNOWCSTQRQ-UHFFFAOYSA-N
XLogP4.35
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.35
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-bromo-4,6-difluorophenyl)sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one?
The IUPAC name of 1-[1-(2-bromo-4,6-difluorophenyl)sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one (CID 68525238) is 1-[1-(2-bromo-4,6-difluorophenyl)sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one.
What is the SMILES notation for 1-[1-(2-bromo-4,6-difluorophenyl)sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one?
The canonical SMILES for 1-[1-(2-bromo-4,6-difluorophenyl)sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one is Cc1cccc2c1N(C1CCN(S(=O)(=O)c3c(F)cc(F)cc3Br)CC1)C(=O)OC2.
What is the InChIKey of 1-[1-(2-bromo-4,6-difluorophenyl)sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one?
The InChIKey is CFPHLNOWCSTQRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrF2N2O4S/c1-12-3-2-4-13-11-29-20(26)25(18(12)13)15-5-7-24(8-6-15)30(27,28)19-16(21)9-14(22)10-17(19)23/h2-4,9-10,15H,5-8,11H2,1H3.
What are the key properties of 1-[1-(2-bromo-4,6-difluorophenyl)sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one?
1-[1-(2-bromo-4,6-difluorophenyl)sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one has a molecular weight of 501.35 g/mol, XLogP of 4.35, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-bromo-4,6-difluorophenyl)sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one is sourced from PubChem (CID 68525238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).