N-(1,3-benzodioxol-5-ylmethyl)-1-(4-methylpiperidin-1-yl)sulfonylpiperidine-4-carboxamide

C20H29N3O5S — CID 3688965

IUPACN-(1,3-benzodioxol-5-ylmethyl)-1-(4-methylpiperidin-1-yl)sulfonylpiperidine-4-carboxamide
SMILESCC1CCN(S(=O)(=O)N2CCC(C(=O)NCc3ccc4c(c3)OCO4)CC2)CC1
InChIInChI=1S/C20H29N3O5S/c1-15-4-8-22(9-5-15)29(25,26)23-10-6-17(7-11-23)20(24)21-13-16-2-3-18-19(12-16)28-14-27-18/h2-3,12,15,17H,4-11,13-14H2,1H3,(H,21,24)
InChIKeyOGUZOMIDSJALDY-UHFFFAOYSA-N
MW423.54 g/mol
LogP1.72
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-1-(4-methylpiperidin-1-yl)sulfonylpiperidine-4-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-1-(4-methylpiperidin-1-yl)sulfonylpiperidine-4-carboxamide (PubChem CID 3688965) has the molecular formula C20H29N3O5S and a molecular weight of 423.54 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-1-(4-methylpiperidin-1-yl)sulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-1-(4-methylpiperidin-1-yl)sulfonylpiperidine-4-carboxamide
PubChem CID3688965
Molecular FormulaC20H29N3O5S
Molecular Weight423.54 g/mol
Exact Mass423.18
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-1-(4-methylpiperidin-1-yl)sulfonylpiperidine-4-carboxamide
SMILESCC1CCN(S(=O)(=O)N2CCC(C(=O)NCc3ccc4c(c3)OCO4)CC2)CC1
InChIInChI=1S/C20H29N3O5S/c1-15-4-8-22(9-5-15)29(25,26)23-10-6-17(7-11-23)20(24)21-13-16-2-3-18-19(12-16)28-14-27-18/h2-3,12,15,17H,4-11,13-14H2,1H3,(H,21,24)
InChIKeyOGUZOMIDSJALDY-UHFFFAOYSA-N
XLogP1.72
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-(4-methylpiperidin-1-yl)sulfonylpiperidine-4-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-(4-methylpiperidin-1-yl)sulfonylpiperidine-4-carboxamide (CID 3688965) is N-(1,3-benzodioxol-5-ylmethyl)-1-(4-methylpiperidin-1-yl)sulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-1-(4-methylpiperidin-1-yl)sulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-1-(4-methylpiperidin-1-yl)sulfonylpiperidine-4-carboxamide is CC1CCN(S(=O)(=O)N2CCC(C(=O)NCc3ccc4c(c3)OCO4)CC2)CC1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-1-(4-methylpiperidin-1-yl)sulfonylpiperidine-4-carboxamide?
The InChIKey is OGUZOMIDSJALDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O5S/c1-15-4-8-22(9-5-15)29(25,26)23-10-6-17(7-11-23)20(24)21-13-16-2-3-18-19(12-16)28-14-27-18/h2-3,12,15,17H,4-11,13-14H2,1H3,(H,21,24).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-1-(4-methylpiperidin-1-yl)sulfonylpiperidine-4-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-1-(4-methylpiperidin-1-yl)sulfonylpiperidine-4-carboxamide has a molecular weight of 423.54 g/mol, XLogP of 1.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-1-(4-methylpiperidin-1-yl)sulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 3688965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).