1-(benzenesulfonyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidine-4-carboxamide

C21H24N2O5S — CID 4878006

IUPAC1-(benzenesulfonyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidine-4-carboxamide
SMILESO=C(NCC1COc2ccccc2O1)C1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C21H24N2O5S/c24-21(22-14-17-15-27-19-8-4-5-9-20(19)28-17)16-10-12-23(13-11-16)29(25,26)18-6-2-1-3-7-18/h1-9,16-17H,10-15H2,(H,22,24)
InChIKeyQCNILDBKRXYFHA-UHFFFAOYSA-N
MW416.50 g/mol
LogP2.04
Rot. Bonds5

About 1-(benzenesulfonyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidine-4-carboxamide

1-(benzenesulfonyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidine-4-carboxamide (PubChem CID 4878006) has the molecular formula C21H24N2O5S and a molecular weight of 416.50 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(benzenesulfonyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidine-4-carboxamide
PubChem CID4878006
Molecular FormulaC21H24N2O5S
Molecular Weight416.50 g/mol
Exact Mass416.14
IUPAC Name1-(benzenesulfonyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidine-4-carboxamide
SMILESO=C(NCC1COc2ccccc2O1)C1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C21H24N2O5S/c24-21(22-14-17-15-27-19-8-4-5-9-20(19)28-17)16-10-12-23(13-11-16)29(25,26)18-6-2-1-3-7-18/h1-9,16-17H,10-15H2,(H,22,24)
InChIKeyQCNILDBKRXYFHA-UHFFFAOYSA-N
XLogP2.04
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidine-4-carboxamide?
The IUPAC name of 1-(benzenesulfonyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidine-4-carboxamide (CID 4878006) is 1-(benzenesulfonyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-(benzenesulfonyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidine-4-carboxamide?
The canonical SMILES for 1-(benzenesulfonyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidine-4-carboxamide is O=C(NCC1COc2ccccc2O1)C1CCN(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of 1-(benzenesulfonyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidine-4-carboxamide?
The InChIKey is QCNILDBKRXYFHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5S/c24-21(22-14-17-15-27-19-8-4-5-9-20(19)28-17)16-10-12-23(13-11-16)29(25,26)18-6-2-1-3-7-18/h1-9,16-17H,10-15H2,(H,22,24).
What are the key properties of 1-(benzenesulfonyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidine-4-carboxamide?
1-(benzenesulfonyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidine-4-carboxamide has a molecular weight of 416.50 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidine-4-carboxamide is sourced from PubChem (CID 4878006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).