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

C20H21FN2O4S — CID 58792922

IUPAC1-[1-(5-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
SMILESCc1ccc(F)cc1S(=O)(=O)N1CCC(N2C(=O)OCc3ccccc32)CC1
InChIInChI=1S/C20H21FN2O4S/c1-14-6-7-16(21)12-19(14)28(25,26)22-10-8-17(9-11-22)23-18-5-3-2-4-15(18)13-27-20(23)24/h2-7,12,17H,8-11,13H2,1H3
InChIKeyBKZLVLNFXOPOSF-UHFFFAOYSA-N
MW404.46 g/mol
LogP3.44
Rot. Bonds3

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

1-[1-(5-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one (PubChem CID 58792922) has the molecular formula C20H21FN2O4S and a molecular weight of 404.46 g/mol. Its IUPAC name is 1-[1-(5-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one.

Molecular Properties

Compound Name1-[1-(5-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
PubChem CID58792922
Molecular FormulaC20H21FN2O4S
Molecular Weight404.46 g/mol
Exact Mass404.12
IUPAC Name1-[1-(5-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
SMILESCc1ccc(F)cc1S(=O)(=O)N1CCC(N2C(=O)OCc3ccccc32)CC1
InChIInChI=1S/C20H21FN2O4S/c1-14-6-7-16(21)12-19(14)28(25,26)22-10-8-17(9-11-22)23-18-5-3-2-4-15(18)13-27-20(23)24/h2-7,12,17H,8-11,13H2,1H3
InChIKeyBKZLVLNFXOPOSF-UHFFFAOYSA-N
XLogP3.44
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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-(4-methylphenyl)sulfonyl-4-(trifluoromethyl)-4H-3,1-benzoxazin-2-one
CID 154720642
4-ethenyl-1-(4-methylphenyl)sulfonyl-4H-3,1-benzoxazin-2-one
CID 102410648
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
2-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-4,4-dimethoxy-3H-1lambda6,2-benzothiazine 1,1-dioxide
CID 12111750

Frequently Asked Questions

What is the IUPAC name of 1-[1-(5-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one?
The IUPAC name of 1-[1-(5-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one (CID 58792922) is 1-[1-(5-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one.
What is the SMILES notation for 1-[1-(5-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one?
The canonical SMILES for 1-[1-(5-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one is Cc1ccc(F)cc1S(=O)(=O)N1CCC(N2C(=O)OCc3ccccc32)CC1.
What is the InChIKey of 1-[1-(5-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one?
The InChIKey is BKZLVLNFXOPOSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2O4S/c1-14-6-7-16(21)12-19(14)28(25,26)22-10-8-17(9-11-22)23-18-5-3-2-4-15(18)13-27-20(23)24/h2-7,12,17H,8-11,13H2,1H3.
What are the key properties of 1-[1-(5-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one?
1-[1-(5-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one has a molecular weight of 404.46 g/mol, XLogP of 3.44, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(5-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one is sourced from PubChem (CID 58792922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).