1-[1-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one

C19H15F5N2O4S — CID 58792767

IUPAC1-[1-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
SMILESO=C1OCc2ccccc2N1C1CCN(S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)CC1
InChIInChI=1S/C19H15F5N2O4S/c20-13-14(21)16(23)18(17(24)15(13)22)31(28,29)25-7-5-11(6-8-25)26-12-4-2-1-3-10(12)9-30-19(26)27/h1-4,11H,5-9H2
InChIKeyRJPMVUYHPNLWFF-UHFFFAOYSA-N
MW462.40 g/mol
LogP3.69
Rot. Bonds3

About 1-[1-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one

1-[1-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one (PubChem CID 58792767) has the molecular formula C19H15F5N2O4S and a molecular weight of 462.40 g/mol. Its IUPAC name is 1-[1-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one.

Molecular Properties

Compound Name1-[1-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
PubChem CID58792767
Molecular FormulaC19H15F5N2O4S
Molecular Weight462.40 g/mol
Exact Mass462.07
IUPAC Name1-[1-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
SMILESO=C1OCc2ccccc2N1C1CCN(S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)CC1
InChIInChI=1S/C19H15F5N2O4S/c20-13-14(21)16(23)18(17(24)15(13)22)31(28,29)25-7-5-11(6-8-25)26-12-4-2-1-3-10(12)9-30-19(26)27/h1-4,11H,5-9H2
InChIKeyRJPMVUYHPNLWFF-UHFFFAOYSA-N
XLogP3.69
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.40
LogP ≤ 53.69
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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Related Compounds

1-[1-(Naphthalene-1-sulfonyl)-piperidin-4-yl]-1,4-dihydro-benzo[d][1,3]oxazin-2-one
CID 11384675
1-(4-methylphenyl)sulfonyl-4-(trifluoromethyl)-4H-3,1-benzoxazin-2-one
CID 154720642
1'-(4-fluorophenyl)sulfonylspiro[1H-3,1-benzoxazine-4,4'-piperidine]-2-one
CID 155902705
8-methyl-1-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 11282441
6-chloro-1-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 11294460
1-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one
CID 11452457
1-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 11476184
1-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one
CID 11774074
N-(4-fluoro-3-methylphenyl)-1-methyl-2-oxo-4H-3,1-benzoxazine-7-sulfonamide
CID 57385411
N-(4-fluoro-3-methylphenyl)-1-methyl-2-oxo-4H-3,1-benzoxazine-6-sulfonamide
CID 57385413
1-[1-(2,5-difluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 58792667
6-methyl-1-[1-[[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfonyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 58792668

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one?
The IUPAC name of 1-[1-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one (CID 58792767) is 1-[1-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one.
What is the SMILES notation for 1-[1-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one?
The canonical SMILES for 1-[1-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one is O=C1OCc2ccccc2N1C1CCN(S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)CC1.
What is the InChIKey of 1-[1-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one?
The InChIKey is RJPMVUYHPNLWFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F5N2O4S/c20-13-14(21)16(23)18(17(24)15(13)22)31(28,29)25-7-5-11(6-8-25)26-12-4-2-1-3-10(12)9-30-19(26)27/h1-4,11H,5-9H2.
What are the key properties of 1-[1-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one?
1-[1-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one has a molecular weight of 462.40 g/mol, XLogP of 3.69, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one is sourced from PubChem (CID 58792767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).