(3-methylphenyl) 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate

C21H23NO6S — CID 18272301

IUPAC(3-methylphenyl) 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate
SMILESCc1cccc(OC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)c1
InChIInChI=1S/C21H23NO6S/c1-15-3-2-4-17(13-15)28-21(23)16-7-9-22(10-8-16)29(24,25)18-5-6-19-20(14-18)27-12-11-26-19/h2-6,13-14,16H,7-12H2,1H3
InChIKeyYHNIZXQKMTZUJH-UHFFFAOYSA-N
MW417.48 g/mol
LogP2.77
Rot. Bonds4

About (3-methylphenyl) 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate

(3-methylphenyl) 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate (PubChem CID 18272301) has the molecular formula C21H23NO6S and a molecular weight of 417.48 g/mol. Its IUPAC name is (3-methylphenyl) 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate.

Molecular Properties

Compound Name(3-methylphenyl) 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate
PubChem CID18272301
Molecular FormulaC21H23NO6S
Molecular Weight417.48 g/mol
Exact Mass417.12
IUPAC Name(3-methylphenyl) 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate
SMILESCc1cccc(OC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)c1
InChIInChI=1S/C21H23NO6S/c1-15-3-2-4-17(13-15)28-21(23)16-7-9-22(10-8-16)29(24,25)18-5-6-19-20(14-18)27-12-11-26-19/h2-6,13-14,16H,7-12H2,1H3
InChIKeyYHNIZXQKMTZUJH-UHFFFAOYSA-N
XLogP2.77
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.48
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate
CID 1075972
2-methylbut-3-yn-2-yl 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate
CID 47087452
methyl 1-(3-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 43404909
[(3R)-2-oxooxolan-3-yl] 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate
CID 9115979
(5-methyl-1,2-oxazol-3-yl)methyl 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate
CID 28600761
[2-(dimethylamino)-2-oxo-1-phenylethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate
CID 45354438
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-phenoxypiperidine
CID 110396758
[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-methylpiperidine
CID 3154533
ethyl 1-(3-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 3816303
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate
CID 29352395
N-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-N-methylacetamide
CID 48737542

Frequently Asked Questions

What is the IUPAC name of (3-methylphenyl) 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate?
The IUPAC name of (3-methylphenyl) 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate (CID 18272301) is (3-methylphenyl) 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate.
What is the SMILES notation for (3-methylphenyl) 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate?
The canonical SMILES for (3-methylphenyl) 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate is Cc1cccc(OC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)c1.
What is the InChIKey of (3-methylphenyl) 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate?
The InChIKey is YHNIZXQKMTZUJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO6S/c1-15-3-2-4-17(13-15)28-21(23)16-7-9-22(10-8-16)29(24,25)18-5-6-19-20(14-18)27-12-11-26-19/h2-6,13-14,16H,7-12H2,1H3.
What are the key properties of (3-methylphenyl) 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate?
(3-methylphenyl) 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate has a molecular weight of 417.48 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylphenyl) 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate is sourced from PubChem (CID 18272301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).