6-bromo-1-[1-(5-chloro-2,4-difluorophenyl)sulfinylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one

C19H16BrClF2N2O3S — CID 68902529

IUPAC6-bromo-1-[1-(5-chloro-2,4-difluorophenyl)sulfinylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
SMILESO=C1OCc2cc(Br)ccc2N1C1CCN(S(=O)c2cc(Cl)c(F)cc2F)CC1
InChIInChI=1S/C19H16BrClF2N2O3S/c20-12-1-2-17-11(7-12)10-28-19(26)25(17)13-3-5-24(6-4-13)29(27)18-8-14(21)15(22)9-16(18)23/h1-2,7-9,13H,3-6,10H2
InChIKeyCYAMKFTUEJBVJW-UHFFFAOYSA-N
MW505.77 g/mol
LogP5.02
Rot. Bonds3

About 6-bromo-1-[1-(5-chloro-2,4-difluorophenyl)sulfinylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one

6-bromo-1-[1-(5-chloro-2,4-difluorophenyl)sulfinylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one (PubChem CID 68902529) has the molecular formula C19H16BrClF2N2O3S and a molecular weight of 505.77 g/mol. Its IUPAC name is 6-bromo-1-[1-(5-chloro-2,4-difluorophenyl)sulfinylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one.

Molecular Properties

Compound Name6-bromo-1-[1-(5-chloro-2,4-difluorophenyl)sulfinylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
PubChem CID68902529
Molecular FormulaC19H16BrClF2N2O3S
Molecular Weight505.77 g/mol
Exact Mass503.97
IUPAC Name6-bromo-1-[1-(5-chloro-2,4-difluorophenyl)sulfinylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
SMILESO=C1OCc2cc(Br)ccc2N1C1CCN(S(=O)c2cc(Cl)c(F)cc2F)CC1
InChIInChI=1S/C19H16BrClF2N2O3S/c20-12-1-2-17-11(7-12)10-28-19(26)25(17)13-3-5-24(6-4-13)29(27)18-8-14(21)15(22)9-16(18)23/h1-2,7-9,13H,3-6,10H2
InChIKeyCYAMKFTUEJBVJW-UHFFFAOYSA-N
XLogP5.02
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.77
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-1-[1-(5-chloro-2,4-difluorophenyl)sulfinylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one?
The IUPAC name of 6-bromo-1-[1-(5-chloro-2,4-difluorophenyl)sulfinylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one (CID 68902529) is 6-bromo-1-[1-(5-chloro-2,4-difluorophenyl)sulfinylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one.
What is the SMILES notation for 6-bromo-1-[1-(5-chloro-2,4-difluorophenyl)sulfinylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one?
The canonical SMILES for 6-bromo-1-[1-(5-chloro-2,4-difluorophenyl)sulfinylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one is O=C1OCc2cc(Br)ccc2N1C1CCN(S(=O)c2cc(Cl)c(F)cc2F)CC1.
What is the InChIKey of 6-bromo-1-[1-(5-chloro-2,4-difluorophenyl)sulfinylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one?
The InChIKey is CYAMKFTUEJBVJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrClF2N2O3S/c20-12-1-2-17-11(7-12)10-28-19(26)25(17)13-3-5-24(6-4-13)29(27)18-8-14(21)15(22)9-16(18)23/h1-2,7-9,13H,3-6,10H2.
What are the key properties of 6-bromo-1-[1-(5-chloro-2,4-difluorophenyl)sulfinylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one?
6-bromo-1-[1-(5-chloro-2,4-difluorophenyl)sulfinylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one has a molecular weight of 505.77 g/mol, XLogP of 5.02, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1-[1-(5-chloro-2,4-difluorophenyl)sulfinylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one is sourced from PubChem (CID 68902529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).