1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(3-methoxyphenyl)piperidine-4-carboxamide

C21H24N2O6S — CID 2528584

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(3-methoxyphenyl)piperidine-4-carboxamide
SMILESCOc1cccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)c1
InChIInChI=1S/C21H24N2O6S/c1-27-17-4-2-3-16(13-17)22-21(24)15-7-9-23(10-8-15)30(25,26)18-5-6-19-20(14-18)29-12-11-28-19/h2-6,13-15H,7-12H2,1H3,(H,22,24)
InChIKeyVZBSWSPUZNOIAA-UHFFFAOYSA-N
MW432.50 g/mol
LogP2.51
Rot. Bonds5

About 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(3-methoxyphenyl)piperidine-4-carboxamide

1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(3-methoxyphenyl)piperidine-4-carboxamide (PubChem CID 2528584) has the molecular formula C21H24N2O6S and a molecular weight of 432.50 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(3-methoxyphenyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(3-methoxyphenyl)piperidine-4-carboxamide
PubChem CID2528584
Molecular FormulaC21H24N2O6S
Molecular Weight432.50 g/mol
Exact Mass432.14
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(3-methoxyphenyl)piperidine-4-carboxamide
SMILESCOc1cccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)c1
InChIInChI=1S/C21H24N2O6S/c1-27-17-4-2-3-16(13-17)22-21(24)15-7-9-23(10-8-15)30(25,26)18-5-6-19-20(14-18)29-12-11-28-19/h2-6,13-15H,7-12H2,1H3,(H,22,24)
InChIKeyVZBSWSPUZNOIAA-UHFFFAOYSA-N
XLogP2.51
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(3-methoxyphenyl)piperidine-4-carboxamide?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(3-methoxyphenyl)piperidine-4-carboxamide (CID 2528584) is 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(3-methoxyphenyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(3-methoxyphenyl)piperidine-4-carboxamide?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(3-methoxyphenyl)piperidine-4-carboxamide is COc1cccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)c1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(3-methoxyphenyl)piperidine-4-carboxamide?
The InChIKey is VZBSWSPUZNOIAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O6S/c1-27-17-4-2-3-16(13-17)22-21(24)15-7-9-23(10-8-15)30(25,26)18-5-6-19-20(14-18)29-12-11-28-19/h2-6,13-15H,7-12H2,1H3,(H,22,24).
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(3-methoxyphenyl)piperidine-4-carboxamide?
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(3-methoxyphenyl)piperidine-4-carboxamide has a molecular weight of 432.50 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 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-ylsulfonyl)-N-(3-methoxyphenyl)piperidine-4-carboxamide is sourced from PubChem (CID 2528584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).