[2-(dimethylamino)-2-oxo-1-phenylethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate

C24H28N2O7S — CID 45354438

IUPAC[2-(dimethylamino)-2-oxo-1-phenylethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate
SMILESCN(C)C(=O)C(OC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)c1ccccc1
InChIInChI=1S/C24H28N2O7S/c1-25(2)23(27)22(17-6-4-3-5-7-17)33-24(28)18-10-12-26(13-11-18)34(29,30)19-8-9-20-21(16-19)32-15-14-31-20/h3-9,16,18,22H,10-15H2,1-2H3
InChIKeyHLTDNJAYAUSMJY-UHFFFAOYSA-N
MW488.56 g/mol
LogP2.23
Rot. Bonds6

About [2-(dimethylamino)-2-oxo-1-phenylethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate

[2-(dimethylamino)-2-oxo-1-phenylethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate (PubChem CID 45354438) has the molecular formula C24H28N2O7S and a molecular weight of 488.56 g/mol. Its IUPAC name is [2-(dimethylamino)-2-oxo-1-phenylethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate.

Molecular Properties

Compound Name[2-(dimethylamino)-2-oxo-1-phenylethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate
PubChem CID45354438
Molecular FormulaC24H28N2O7S
Molecular Weight488.56 g/mol
Exact Mass488.16
IUPAC Name[2-(dimethylamino)-2-oxo-1-phenylethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate
SMILESCN(C)C(=O)C(OC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)c1ccccc1
InChIInChI=1S/C24H28N2O7S/c1-25(2)23(27)22(17-6-4-3-5-7-17)33-24(28)18-10-12-26(13-11-18)34(29,30)19-8-9-20-21(16-19)32-15-14-31-20/h3-9,16,18,22H,10-15H2,1-2H3
InChIKeyHLTDNJAYAUSMJY-UHFFFAOYSA-N
XLogP2.23
TPSA102.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.56
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [2-(dimethylamino)-2-oxo-1-phenylethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-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
[1-(2-fluoroanilino)-1-oxopropan-2-yl] 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate
CID 42976867
(3-methylphenyl) 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate
CID 18272301
2-methylbut-3-yn-2-yl 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate
CID 47087452
[1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidine-4-carboxylate
CID 22110025
[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2,2-trifluoroethyl] 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 42937443
[(3R)-2-oxooxolan-3-yl] 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate
CID 9115979
1,3-benzothiazol-2-ylmethyl 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate
CID 35129701
N-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-N-methylacetamide
CID 48737542
N-benzyl-N-[(2R)-butan-2-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxamide
CID 41292474
[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-piperidin-1-ylmethanone
CID 26500531
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-phenoxypiperidine
CID 110396758

Frequently Asked Questions

What is the IUPAC name of [2-(dimethylamino)-2-oxo-1-phenylethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate?
The IUPAC name of [2-(dimethylamino)-2-oxo-1-phenylethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate (CID 45354438) is [2-(dimethylamino)-2-oxo-1-phenylethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate.
What is the SMILES notation for [2-(dimethylamino)-2-oxo-1-phenylethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate?
The canonical SMILES for [2-(dimethylamino)-2-oxo-1-phenylethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate is CN(C)C(=O)C(OC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)c1ccccc1.
What is the InChIKey of [2-(dimethylamino)-2-oxo-1-phenylethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate?
The InChIKey is HLTDNJAYAUSMJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O7S/c1-25(2)23(27)22(17-6-4-3-5-7-17)33-24(28)18-10-12-26(13-11-18)34(29,30)19-8-9-20-21(16-19)32-15-14-31-20/h3-9,16,18,22H,10-15H2,1-2H3.
What are the key properties of [2-(dimethylamino)-2-oxo-1-phenylethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate?
[2-(dimethylamino)-2-oxo-1-phenylethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate has a molecular weight of 488.56 g/mol, XLogP of 2.23, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(dimethylamino)-2-oxo-1-phenylethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate is sourced from PubChem (CID 45354438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).