[1-(2-fluoroanilino)-1-oxopropan-2-yl] 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate

C23H25FN2O7S — CID 42976867

IUPAC[1-(2-fluoroanilino)-1-oxopropan-2-yl] 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate
SMILESCC(OC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)C(=O)Nc1ccccc1F
InChIInChI=1S/C23H25FN2O7S/c1-15(22(27)25-19-5-3-2-4-18(19)24)33-23(28)16-8-10-26(11-9-16)34(29,30)17-6-7-20-21(14-17)32-13-12-31-20/h2-7,14-16H,8-13H2,1H3,(H,25,27)
InChIKeyNGDLJXLZXNDOND-UHFFFAOYSA-N
MW492.53 g/mol
LogP2.57
Rot. Bonds6

About [1-(2-fluoroanilino)-1-oxopropan-2-yl] 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate

[1-(2-fluoroanilino)-1-oxopropan-2-yl] 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate (PubChem CID 42976867) has the molecular formula C23H25FN2O7S and a molecular weight of 492.53 g/mol. Its IUPAC name is [1-(2-fluoroanilino)-1-oxopropan-2-yl] 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate.

Molecular Properties

Compound Name[1-(2-fluoroanilino)-1-oxopropan-2-yl] 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate
PubChem CID42976867
Molecular FormulaC23H25FN2O7S
Molecular Weight492.53 g/mol
Exact Mass492.14
IUPAC Name[1-(2-fluoroanilino)-1-oxopropan-2-yl] 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate
SMILESCC(OC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)C(=O)Nc1ccccc1F
InChIInChI=1S/C23H25FN2O7S/c1-15(22(27)25-19-5-3-2-4-18(19)24)33-23(28)16-8-10-26(11-9-16)34(29,30)17-6-7-20-21(14-17)32-13-12-31-20/h2-7,14-16H,8-13H2,1H3,(H,25,27)
InChIKeyNGDLJXLZXNDOND-UHFFFAOYSA-N
XLogP2.57
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.53
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 1-methylsulfonylpiperidine-4-carboxylate
CID 41308558
[1-(2-acetylanilino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate
CID 55420345
[1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxylate
CID 46624751
[2-(dimethylamino)-2-oxo-1-phenylethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate
CID 45354438
1-[(4-acetyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-N-(2-fluorophenyl)piperidine-4-carboxamide
CID 20900914
[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidine-4-carboxylate
CID 2123753
[1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 1-(benzenesulfonyl)piperidine-4-carboxylate
CID 42979106
[1-(4-chloroanilino)-1-oxopropan-2-yl] 1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxylate
CID 55322343
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2580103
[1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidine-4-carboxylate
CID 22110025
N-(4-chloro-2-fluorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxamide
CID 2711703
ethyl 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate
CID 1075972

Frequently Asked Questions

What is the IUPAC name of [1-(2-fluoroanilino)-1-oxopropan-2-yl] 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate?
The IUPAC name of [1-(2-fluoroanilino)-1-oxopropan-2-yl] 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate (CID 42976867) is [1-(2-fluoroanilino)-1-oxopropan-2-yl] 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate.
What is the SMILES notation for [1-(2-fluoroanilino)-1-oxopropan-2-yl] 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate?
The canonical SMILES for [1-(2-fluoroanilino)-1-oxopropan-2-yl] 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate is CC(OC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)C(=O)Nc1ccccc1F.
What is the InChIKey of [1-(2-fluoroanilino)-1-oxopropan-2-yl] 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate?
The InChIKey is NGDLJXLZXNDOND-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN2O7S/c1-15(22(27)25-19-5-3-2-4-18(19)24)33-23(28)16-8-10-26(11-9-16)34(29,30)17-6-7-20-21(14-17)32-13-12-31-20/h2-7,14-16H,8-13H2,1H3,(H,25,27).
What are the key properties of [1-(2-fluoroanilino)-1-oxopropan-2-yl] 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate?
[1-(2-fluoroanilino)-1-oxopropan-2-yl] 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate has a molecular weight of 492.53 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-fluoroanilino)-1-oxopropan-2-yl] 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate is sourced from PubChem (CID 42976867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).