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

C21H23FN2O4S — CID 58792736

IUPAC1-[1-(5-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one
SMILESCc1ccc(F)cc1S(=O)(=O)N1CCC(N2C(=O)OCc3cccc(C)c32)CC1
InChIInChI=1S/C21H23FN2O4S/c1-14-6-7-17(22)12-19(14)29(26,27)23-10-8-18(9-11-23)24-20-15(2)4-3-5-16(20)13-28-21(24)25/h3-7,12,18H,8-11,13H2,1-2H3
InChIKeyQDCSASHHBCRCHN-UHFFFAOYSA-N
MW418.49 g/mol
LogP3.75
Rot. Bonds3

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

1-[1-(5-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one (PubChem CID 58792736) has the molecular formula C21H23FN2O4S and a molecular weight of 418.49 g/mol. Its IUPAC name is 1-[1-(5-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one.

Molecular Properties

Compound Name1-[1-(5-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one
PubChem CID58792736
Molecular FormulaC21H23FN2O4S
Molecular Weight418.49 g/mol
Exact Mass418.14
IUPAC Name1-[1-(5-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one
SMILESCc1ccc(F)cc1S(=O)(=O)N1CCC(N2C(=O)OCc3cccc(C)c32)CC1
InChIInChI=1S/C21H23FN2O4S/c1-14-6-7-17(22)12-19(14)29(26,27)23-10-8-18(9-11-23)24-20-15(2)4-3-5-16(20)13-28-21(24)25/h3-7,12,18H,8-11,13H2,1-2H3
InChIKeyQDCSASHHBCRCHN-UHFFFAOYSA-N
XLogP3.75
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-(5-chloro-2,4-difluorophenyl)sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one
CID 58792763
8-methyl-1-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 58792704
1-[1-(2-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one
CID 142998713
1-[1-(2-bromo-4,6-difluorophenyl)sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one
CID 68525238
1-[1-(3,5-dichlorophenyl)sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one
CID 58792706
CID 89244969
CID 89244969
1-[1-(3-chlorophenyl)sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one
CID 58792918
8-methyl-1-[1-(2-phenylphenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 68527237
1-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one
CID 68531391
8-methyl-1-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 58792819
1-[1-[(5-bromo-6-chloro-3-pyridinyl)sulfonyl]piperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one
CID 58792880
1-[1-(1-benzothiophen-2-ylsulfonyl)piperidin-4-yl]-4H-3,1-benzoxazin-2-one;1-[1-(1-benzothiophen-2-ylsulfonyl)piperidin-4-yl]-6-chloro-4H-3,1-benzoxazin-2-one;1-[1-(1-benzothiophen-2-ylsulfonyl)piperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one;1-[1-(1-benzothiophen-2-ylsulfonyl)piperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one;1-[1-(2,5-difluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 159045235

Frequently Asked Questions

What is the IUPAC name of 1-[1-(5-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one?
The IUPAC name of 1-[1-(5-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one (CID 58792736) is 1-[1-(5-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one.
What is the SMILES notation for 1-[1-(5-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one?
The canonical SMILES for 1-[1-(5-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one is Cc1ccc(F)cc1S(=O)(=O)N1CCC(N2C(=O)OCc3cccc(C)c32)CC1.
What is the InChIKey of 1-[1-(5-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one?
The InChIKey is QDCSASHHBCRCHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2O4S/c1-14-6-7-17(22)12-19(14)29(26,27)23-10-8-18(9-11-23)24-20-15(2)4-3-5-16(20)13-28-21(24)25/h3-7,12,18H,8-11,13H2,1-2H3.
What are the key properties of 1-[1-(5-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one?
1-[1-(5-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one has a molecular weight of 418.49 g/mol, XLogP of 3.75, 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]-8-methyl-4H-3,1-benzoxazin-2-one is sourced from PubChem (CID 58792736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).