1-[(4-acetyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-N-(2-fluorophenyl)piperidine-4-carboxamide

C22H24FN3O5S — CID 20900914

IUPAC1-[(4-acetyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-N-(2-fluorophenyl)piperidine-4-carboxamide
SMILESCC(=O)N1CCOc2ccc(S(=O)(=O)N3CCC(C(=O)Nc4ccccc4F)CC3)cc21
InChIInChI=1S/C22H24FN3O5S/c1-15(27)26-12-13-31-21-7-6-17(14-20(21)26)32(29,30)25-10-8-16(9-11-25)22(28)24-19-5-3-2-4-18(19)23/h2-7,14,16H,8-13H2,1H3,(H,24,28)
InChIKeyJERFREPZNVYMPS-UHFFFAOYSA-N
MW461.52 g/mol
LogP2.61
Rot. Bonds4

About 1-[(4-acetyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-N-(2-fluorophenyl)piperidine-4-carboxamide

1-[(4-acetyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-N-(2-fluorophenyl)piperidine-4-carboxamide (PubChem CID 20900914) has the molecular formula C22H24FN3O5S and a molecular weight of 461.52 g/mol. Its IUPAC name is 1-[(4-acetyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-N-(2-fluorophenyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(4-acetyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-N-(2-fluorophenyl)piperidine-4-carboxamide
PubChem CID20900914
Molecular FormulaC22H24FN3O5S
Molecular Weight461.52 g/mol
Exact Mass461.14
IUPAC Name1-[(4-acetyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-N-(2-fluorophenyl)piperidine-4-carboxamide
SMILESCC(=O)N1CCOc2ccc(S(=O)(=O)N3CCC(C(=O)Nc4ccccc4F)CC3)cc21
InChIInChI=1S/C22H24FN3O5S/c1-15(27)26-12-13-31-21-7-6-17(14-20(21)26)32(29,30)25-10-8-16(9-11-25)22(28)24-19-5-3-2-4-18(19)23/h2-7,14,16H,8-13H2,1H3,(H,24,28)
InChIKeyJERFREPZNVYMPS-UHFFFAOYSA-N
XLogP2.61
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.52
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(4-acetyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-N-cyclooctylpiperidine-4-carboxamide
CID 20900911
1-[(4-acetyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-N-[(4-chlorophenyl)methyl]piperidine-4-carboxamide
CID 20900931
1-(6-morpholin-4-ylsulfonyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
CID 110647609
1-[(2-ethyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]-N-(2-fluorophenyl)piperidine-4-carboxamide
CID 53068539
1-[(4-acetyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-N-[(3-methoxyphenyl)methyl]piperidine-4-carboxamide
CID 20900923
N-(4-chloro-2-fluorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxamide
CID 2711703
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-N-(2-methylphenyl)piperidine-4-carboxamide
CID 2599017
[1-(2-fluoroanilino)-1-oxopropan-2-yl] 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate
CID 42976867
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[2-(3,5-dimethylpyrazol-1-yl)phenyl]piperidine-4-carboxamide
CID 55635603
(3R)-1-[(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)sulfonyl]-N-(2-fluorophenyl)piperidine-3-carboxamide
CID 92714866
1-[(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)sulfonyl]-N-(2,4-difluorophenyl)piperidine-4-carboxamide
CID 46361676
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-N-phenylpiperidine-4-carboxamide
CID 4824119

Frequently Asked Questions

What is the IUPAC name of 1-[(4-acetyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-N-(2-fluorophenyl)piperidine-4-carboxamide?
The IUPAC name of 1-[(4-acetyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-N-(2-fluorophenyl)piperidine-4-carboxamide (CID 20900914) is 1-[(4-acetyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-N-(2-fluorophenyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-[(4-acetyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-N-(2-fluorophenyl)piperidine-4-carboxamide?
The canonical SMILES for 1-[(4-acetyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-N-(2-fluorophenyl)piperidine-4-carboxamide is CC(=O)N1CCOc2ccc(S(=O)(=O)N3CCC(C(=O)Nc4ccccc4F)CC3)cc21.
What is the InChIKey of 1-[(4-acetyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-N-(2-fluorophenyl)piperidine-4-carboxamide?
The InChIKey is JERFREPZNVYMPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3O5S/c1-15(27)26-12-13-31-21-7-6-17(14-20(21)26)32(29,30)25-10-8-16(9-11-25)22(28)24-19-5-3-2-4-18(19)23/h2-7,14,16H,8-13H2,1H3,(H,24,28).
What are the key properties of 1-[(4-acetyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-N-(2-fluorophenyl)piperidine-4-carboxamide?
1-[(4-acetyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-N-(2-fluorophenyl)piperidine-4-carboxamide has a molecular weight of 461.52 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-acetyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-N-(2-fluorophenyl)piperidine-4-carboxamide is sourced from PubChem (CID 20900914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).