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

C19H17F3N2O4S — CID 58792846

IUPAC1-[1-(2,4,5-trifluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
SMILESO=C1OCc2ccccc2N1C1CCN(S(=O)(=O)c2cc(F)c(F)cc2F)CC1
InChIInChI=1S/C19H17F3N2O4S/c20-14-9-16(22)18(10-15(14)21)29(26,27)23-7-5-13(6-8-23)24-17-4-2-1-3-12(17)11-28-19(24)25/h1-4,9-10,13H,5-8,11H2
InChIKeyFNQXUMYNJVXYDA-UHFFFAOYSA-N
MW426.42 g/mol
LogP3.41
Rot. Bonds3

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

1-[1-(2,4,5-trifluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one (PubChem CID 58792846) has the molecular formula C19H17F3N2O4S and a molecular weight of 426.42 g/mol. Its IUPAC name is 1-[1-(2,4,5-trifluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one.

Molecular Properties

Compound Name1-[1-(2,4,5-trifluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
PubChem CID58792846
Molecular FormulaC19H17F3N2O4S
Molecular Weight426.42 g/mol
Exact Mass426.09
IUPAC Name1-[1-(2,4,5-trifluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
SMILESO=C1OCc2ccccc2N1C1CCN(S(=O)(=O)c2cc(F)c(F)cc2F)CC1
InChIInChI=1S/C19H17F3N2O4S/c20-14-9-16(22)18(10-15(14)21)29(26,27)23-7-5-13(6-8-23)24-17-4-2-1-3-12(17)11-28-19(24)25/h1-4,9-10,13H,5-8,11H2
InChIKeyFNQXUMYNJVXYDA-UHFFFAOYSA-N
XLogP3.41
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.42
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[1-(5-Dimethylamino-naphthalene-1-sulfonyl)-piperidin-4-yl]-8-methyl-1,4-dihydro-benzo[d][1,3]oxazin-2-one
CID 11306131
1-[1-(Naphthalene-1-sulfonyl)-piperidin-4-yl]-1,4-dihydro-benzo[d][1,3]oxazin-2-one
CID 11384675
8-Methyl-1-[1-(naphthalene-1-sulfonyl)-piperidin-4-yl]-1,4-dihydro-benzo[d][1,3]oxazin-2-one
CID 11430512
(2,3-Difluorophenyl)methyl 4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate
CID 52938041
(3,5-Difluorophenyl)methyl 4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate
CID 56954114
1-(4-methylphenyl)sulfonyl-4-(trifluoromethyl)-4H-3,1-benzoxazin-2-one
CID 154720642
Benzyl (1-(phenylsulfonyl)-1,2,3,4-tetrahydroquinolin-6-yl)carbamate
CID 18584175
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

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,4,5-trifluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one?
The IUPAC name of 1-[1-(2,4,5-trifluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one (CID 58792846) is 1-[1-(2,4,5-trifluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one.
What is the SMILES notation for 1-[1-(2,4,5-trifluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one?
The canonical SMILES for 1-[1-(2,4,5-trifluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one is O=C1OCc2ccccc2N1C1CCN(S(=O)(=O)c2cc(F)c(F)cc2F)CC1.
What is the InChIKey of 1-[1-(2,4,5-trifluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one?
The InChIKey is FNQXUMYNJVXYDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N2O4S/c20-14-9-16(22)18(10-15(14)21)29(26,27)23-7-5-13(6-8-23)24-17-4-2-1-3-12(17)11-28-19(24)25/h1-4,9-10,13H,5-8,11H2.
What are the key properties of 1-[1-(2,4,5-trifluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one?
1-[1-(2,4,5-trifluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one has a molecular weight of 426.42 g/mol, XLogP of 3.41, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,4,5-trifluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one is sourced from PubChem (CID 58792846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).