[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2,2-trifluoroethyl] 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate

C23H24F3NO6S — CID 42937443

IUPAC[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2,2-trifluoroethyl] 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)OC(c3ccc4c(c3)OCCO4)C(F)(F)F)CC2)cc1
InChIInChI=1S/C23H24F3NO6S/c1-15-2-5-18(6-3-15)34(29,30)27-10-8-16(9-11-27)22(28)33-21(23(24,25)26)17-4-7-19-20(14-17)32-13-12-31-19/h2-7,14,16,21H,8-13H2,1H3
InChIKeyIWQYOEOPSDLSFX-UHFFFAOYSA-N
MW499.51 g/mol
LogP4.01
Rot. Bonds5

About [1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2,2-trifluoroethyl] 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate

[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2,2-trifluoroethyl] 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate (PubChem CID 42937443) has the molecular formula C23H24F3NO6S and a molecular weight of 499.51 g/mol. Its IUPAC name is [1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2,2-trifluoroethyl] 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2,2-trifluoroethyl] 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate
PubChem CID42937443
Molecular FormulaC23H24F3NO6S
Molecular Weight499.51 g/mol
Exact Mass499.13
IUPAC Name[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2,2-trifluoroethyl] 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)OC(c3ccc4c(c3)OCCO4)C(F)(F)F)CC2)cc1
InChIInChI=1S/C23H24F3NO6S/c1-15-2-5-18(6-3-15)34(29,30)27-10-8-16(9-11-27)22(28)33-21(23(24,25)26)17-4-7-19-20(14-17)32-13-12-31-19/h2-7,14,16,21H,8-13H2,1H3
InChIKeyIWQYOEOPSDLSFX-UHFFFAOYSA-N
XLogP4.01
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.51
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2,2-trifluoroethyl] 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate with MolForge

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Related Compounds

ethyl 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate
CID 1075972
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 16563770
2-methylbut-3-yn-2-yl 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate
CID 47087452
[2-(dimethylamino)-2-oxo-1-phenylethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate
CID 45354438
(3-methylphenyl) 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate
CID 18272301
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[(2S)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]piperidine-4-carboxamide
CID 52909184
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxamide
CID 25480504
N-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 4295312
(5-methyl-1,2-oxazol-3-yl)methyl 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate
CID 28600761
[1-(2-fluoroanilino)-1-oxopropan-2-yl] 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate
CID 42976867
N-cyclopropyl-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[(4-methylphenyl)methyl]piperidine-4-carboxamide
CID 32589694
N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 16831738

Frequently Asked Questions

What is the IUPAC name of [1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2,2-trifluoroethyl] 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate?
The IUPAC name of [1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2,2-trifluoroethyl] 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate (CID 42937443) is [1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2,2-trifluoroethyl] 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for [1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2,2-trifluoroethyl] 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate?
The canonical SMILES for [1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2,2-trifluoroethyl] 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate is Cc1ccc(S(=O)(=O)N2CCC(C(=O)OC(c3ccc4c(c3)OCCO4)C(F)(F)F)CC2)cc1.
What is the InChIKey of [1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2,2-trifluoroethyl] 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate?
The InChIKey is IWQYOEOPSDLSFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3NO6S/c1-15-2-5-18(6-3-15)34(29,30)27-10-8-16(9-11-27)22(28)33-21(23(24,25)26)17-4-7-19-20(14-17)32-13-12-31-19/h2-7,14,16,21H,8-13H2,1H3.
What are the key properties of [1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2,2-trifluoroethyl] 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate?
[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2,2-trifluoroethyl] 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate has a molecular weight of 499.51 g/mol, XLogP of 4.01, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2,2-trifluoroethyl] 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 42937443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).