2,3-dihydro-1,4-benzoxazin-4-yl-[(3S)-1-(4-fluorophenyl)sulfonylpiperidin-3-yl]methanone

C20H21FN2O4S — CID 100800305

IUPAC2,3-dihydro-1,4-benzoxazin-4-yl-[(3S)-1-(4-fluorophenyl)sulfonylpiperidin-3-yl]methanone
SMILESO=C([C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)N1CCOc2ccccc21
InChIInChI=1S/C20H21FN2O4S/c21-16-7-9-17(10-8-16)28(25,26)22-11-3-4-15(14-22)20(24)23-12-13-27-19-6-2-1-5-18(19)23/h1-2,5-10,15H,3-4,11-14H2/t15-/m0/s1
InChIKeyOKRRSWXATUZQIB-HNNXBMFYSA-N
MW404.46 g/mol
LogP2.65
Rot. Bonds3

About 2,3-dihydro-1,4-benzoxazin-4-yl-[(3S)-1-(4-fluorophenyl)sulfonylpiperidin-3-yl]methanone

2,3-dihydro-1,4-benzoxazin-4-yl-[(3S)-1-(4-fluorophenyl)sulfonylpiperidin-3-yl]methanone (PubChem CID 100800305) has the molecular formula C20H21FN2O4S and a molecular weight of 404.46 g/mol. Its IUPAC name is 2,3-dihydro-1,4-benzoxazin-4-yl-[(3S)-1-(4-fluorophenyl)sulfonylpiperidin-3-yl]methanone.

Molecular Properties

Compound Name2,3-dihydro-1,4-benzoxazin-4-yl-[(3S)-1-(4-fluorophenyl)sulfonylpiperidin-3-yl]methanone
PubChem CID100800305
Molecular FormulaC20H21FN2O4S
Molecular Weight404.46 g/mol
Exact Mass404.12
IUPAC Name2,3-dihydro-1,4-benzoxazin-4-yl-[(3S)-1-(4-fluorophenyl)sulfonylpiperidin-3-yl]methanone
SMILESO=C([C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)N1CCOc2ccccc21
InChIInChI=1S/C20H21FN2O4S/c21-16-7-9-17(10-8-16)28(25,26)22-11-3-4-15(14-22)20(24)23-12-13-27-19-6-2-1-5-18(19)23/h1-2,5-10,15H,3-4,11-14H2/t15-/m0/s1
InChIKeyOKRRSWXATUZQIB-HNNXBMFYSA-N
XLogP2.65
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 ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2R)-4-[(3S)-1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 125048331
(2S)-N-benzyl-4-[(3R)-1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100800312
[(3S)-1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methanone
CID 27693344
[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 3236130
cyclopentyl(2,3-dihydro-1,4-benzoxazin-4-yl)methanone
CID 110712921
[(3R)-1-(benzenesulfonyl)piperidin-3-yl]-(2,3-dihydroindol-1-yl)methanone
CID 39894254
(3R)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 778314
methyl (2R)-4-[(3R)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 100800661
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 133250892
1-[1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]-N,N-dimethyl-2,3-dihydroindole-5-sulfonamide
CID 133168267
methyl (2R)-4-[(3S)-1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 125049670
[1-[1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]piperidin-4-yl]-piperidin-1-ylmethanone
CID 55406673

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1,4-benzoxazin-4-yl-[(3S)-1-(4-fluorophenyl)sulfonylpiperidin-3-yl]methanone?
The IUPAC name of 2,3-dihydro-1,4-benzoxazin-4-yl-[(3S)-1-(4-fluorophenyl)sulfonylpiperidin-3-yl]methanone (CID 100800305) is 2,3-dihydro-1,4-benzoxazin-4-yl-[(3S)-1-(4-fluorophenyl)sulfonylpiperidin-3-yl]methanone.
What is the SMILES notation for 2,3-dihydro-1,4-benzoxazin-4-yl-[(3S)-1-(4-fluorophenyl)sulfonylpiperidin-3-yl]methanone?
The canonical SMILES for 2,3-dihydro-1,4-benzoxazin-4-yl-[(3S)-1-(4-fluorophenyl)sulfonylpiperidin-3-yl]methanone is O=C([C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)N1CCOc2ccccc21.
What is the InChIKey of 2,3-dihydro-1,4-benzoxazin-4-yl-[(3S)-1-(4-fluorophenyl)sulfonylpiperidin-3-yl]methanone?
The InChIKey is OKRRSWXATUZQIB-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H21FN2O4S/c21-16-7-9-17(10-8-16)28(25,26)22-11-3-4-15(14-22)20(24)23-12-13-27-19-6-2-1-5-18(19)23/h1-2,5-10,15H,3-4,11-14H2/t15-/m0/s1.
What are the key properties of 2,3-dihydro-1,4-benzoxazin-4-yl-[(3S)-1-(4-fluorophenyl)sulfonylpiperidin-3-yl]methanone?
2,3-dihydro-1,4-benzoxazin-4-yl-[(3S)-1-(4-fluorophenyl)sulfonylpiperidin-3-yl]methanone has a molecular weight of 404.46 g/mol, XLogP of 2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1,4-benzoxazin-4-yl-[(3S)-1-(4-fluorophenyl)sulfonylpiperidin-3-yl]methanone is sourced from PubChem (CID 100800305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).