6-chloro-1-[1-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperidin-4-yl]-2,4-dihydro-3,1-benzoxazine

C19H16ClF5N2O3S — CID 87833961

IUPAC6-chloro-1-[1-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperidin-4-yl]-2,4-dihydro-3,1-benzoxazine
SMILESO=S(=O)(c1c(F)c(F)c(F)c(F)c1F)N1CCC(N2COCc3cc(Cl)ccc32)CC1
InChIInChI=1S/C19H16ClF5N2O3S/c20-11-1-2-13-10(7-11)8-30-9-27(13)12-3-5-26(6-4-12)31(28,29)19-17(24)15(22)14(21)16(23)18(19)25/h1-2,7,12H,3-6,8-9H2
InChIKeyLFHIXULVOMYWTP-UHFFFAOYSA-N
MW482.86 g/mol
LogP4.18
Rot. Bonds3

About 6-chloro-1-[1-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperidin-4-yl]-2,4-dihydro-3,1-benzoxazine

6-chloro-1-[1-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperidin-4-yl]-2,4-dihydro-3,1-benzoxazine (PubChem CID 87833961) has the molecular formula C19H16ClF5N2O3S and a molecular weight of 482.86 g/mol. Its IUPAC name is 6-chloro-1-[1-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperidin-4-yl]-2,4-dihydro-3,1-benzoxazine.

Molecular Properties

Compound Name6-chloro-1-[1-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperidin-4-yl]-2,4-dihydro-3,1-benzoxazine
PubChem CID87833961
Molecular FormulaC19H16ClF5N2O3S
Molecular Weight482.86 g/mol
Exact Mass482.05
IUPAC Name6-chloro-1-[1-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperidin-4-yl]-2,4-dihydro-3,1-benzoxazine
SMILESO=S(=O)(c1c(F)c(F)c(F)c(F)c1F)N1CCC(N2COCc3cc(Cl)ccc32)CC1
InChIInChI=1S/C19H16ClF5N2O3S/c20-11-1-2-13-10(7-11)8-30-9-27(13)12-3-5-26(6-4-12)31(28,29)19-17(24)15(22)14(21)16(23)18(19)25/h1-2,7,12H,3-6,8-9H2
InChIKeyLFHIXULVOMYWTP-UHFFFAOYSA-N
XLogP4.18
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.86
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-[1-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperidin-4-yl]-2,4-dihydro-3,1-benzoxazine?
The IUPAC name of 6-chloro-1-[1-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperidin-4-yl]-2,4-dihydro-3,1-benzoxazine (CID 87833961) is 6-chloro-1-[1-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperidin-4-yl]-2,4-dihydro-3,1-benzoxazine.
What is the SMILES notation for 6-chloro-1-[1-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperidin-4-yl]-2,4-dihydro-3,1-benzoxazine?
The canonical SMILES for 6-chloro-1-[1-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperidin-4-yl]-2,4-dihydro-3,1-benzoxazine is O=S(=O)(c1c(F)c(F)c(F)c(F)c1F)N1CCC(N2COCc3cc(Cl)ccc32)CC1.
What is the InChIKey of 6-chloro-1-[1-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperidin-4-yl]-2,4-dihydro-3,1-benzoxazine?
The InChIKey is LFHIXULVOMYWTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClF5N2O3S/c20-11-1-2-13-10(7-11)8-30-9-27(13)12-3-5-26(6-4-12)31(28,29)19-17(24)15(22)14(21)16(23)18(19)25/h1-2,7,12H,3-6,8-9H2.
What are the key properties of 6-chloro-1-[1-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperidin-4-yl]-2,4-dihydro-3,1-benzoxazine?
6-chloro-1-[1-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperidin-4-yl]-2,4-dihydro-3,1-benzoxazine has a molecular weight of 482.86 g/mol, XLogP of 4.18, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-[1-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperidin-4-yl]-2,4-dihydro-3,1-benzoxazine is sourced from PubChem (CID 87833961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).