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

C20H19F3N2O4S — CID 58792723

IUPAC8-methyl-1-[1-(2,4,5-trifluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
SMILESCc1cccc2c1N(C1CCN(S(=O)(=O)c3cc(F)c(F)cc3F)CC1)C(=O)OC2
InChIInChI=1S/C20H19F3N2O4S/c1-12-3-2-4-13-11-29-20(26)25(19(12)13)14-5-7-24(8-6-14)30(27,28)18-10-16(22)15(21)9-17(18)23/h2-4,9-10,14H,5-8,11H2,1H3
InChIKeyKWHAVVULOBQHGD-UHFFFAOYSA-N
MW440.44 g/mol
LogP3.72
Rot. Bonds3

About 8-methyl-1-[1-(2,4,5-trifluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one

8-methyl-1-[1-(2,4,5-trifluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one (PubChem CID 58792723) has the molecular formula C20H19F3N2O4S and a molecular weight of 440.44 g/mol. Its IUPAC name is 8-methyl-1-[1-(2,4,5-trifluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one.

Molecular Properties

Compound Name8-methyl-1-[1-(2,4,5-trifluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
PubChem CID58792723
Molecular FormulaC20H19F3N2O4S
Molecular Weight440.44 g/mol
Exact Mass440.10
IUPAC Name8-methyl-1-[1-(2,4,5-trifluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
SMILESCc1cccc2c1N(C1CCN(S(=O)(=O)c3cc(F)c(F)cc3F)CC1)C(=O)OC2
InChIInChI=1S/C20H19F3N2O4S/c1-12-3-2-4-13-11-29-20(26)25(19(12)13)14-5-7-24(8-6-14)30(27,28)18-10-16(22)15(21)9-17(18)23/h2-4,9-10,14H,5-8,11H2,1H3
InChIKeyKWHAVVULOBQHGD-UHFFFAOYSA-N
XLogP3.72
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.44
LogP ≤ 53.72
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
1-[1-(2,5-Dimethoxy-benzenesulfonyl)-piperidin-4-yl]-8-methyl-1,4-dihydro-benzo[d][1,3]oxazin-2-one
CID 11464995
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

Frequently Asked Questions

What is the IUPAC name of 8-methyl-1-[1-(2,4,5-trifluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one?
The IUPAC name of 8-methyl-1-[1-(2,4,5-trifluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one (CID 58792723) is 8-methyl-1-[1-(2,4,5-trifluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one.
What is the SMILES notation for 8-methyl-1-[1-(2,4,5-trifluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one?
The canonical SMILES for 8-methyl-1-[1-(2,4,5-trifluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one is Cc1cccc2c1N(C1CCN(S(=O)(=O)c3cc(F)c(F)cc3F)CC1)C(=O)OC2.
What is the InChIKey of 8-methyl-1-[1-(2,4,5-trifluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one?
The InChIKey is KWHAVVULOBQHGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N2O4S/c1-12-3-2-4-13-11-29-20(26)25(19(12)13)14-5-7-24(8-6-14)30(27,28)18-10-16(22)15(21)9-17(18)23/h2-4,9-10,14H,5-8,11H2,1H3.
What are the key properties of 8-methyl-1-[1-(2,4,5-trifluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one?
8-methyl-1-[1-(2,4,5-trifluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one has a molecular weight of 440.44 g/mol, XLogP of 3.72, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-1-[1-(2,4,5-trifluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one is sourced from PubChem (CID 58792723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).