N-(1,3-benzodioxol-5-ylmethyl)-1-ethylsulfonylpiperidine-4-carboxamide

C16H22N2O5S — CID 4072852

IUPACN-(1,3-benzodioxol-5-ylmethyl)-1-ethylsulfonylpiperidine-4-carboxamide
SMILESCCS(=O)(=O)N1CCC(C(=O)NCc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C16H22N2O5S/c1-2-24(20,21)18-7-5-13(6-8-18)16(19)17-10-12-3-4-14-15(9-12)23-11-22-14/h3-4,9,13H,2,5-8,10-11H2,1H3,(H,17,19)
InChIKeyVKJCEXCFFLIUCU-UHFFFAOYSA-N
MW354.43 g/mol
LogP1.09
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-1-ethylsulfonylpiperidine-4-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-1-ethylsulfonylpiperidine-4-carboxamide (PubChem CID 4072852) has the molecular formula C16H22N2O5S and a molecular weight of 354.43 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-1-ethylsulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-1-ethylsulfonylpiperidine-4-carboxamide
PubChem CID4072852
Molecular FormulaC16H22N2O5S
Molecular Weight354.43 g/mol
Exact Mass354.12
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-1-ethylsulfonylpiperidine-4-carboxamide
SMILESCCS(=O)(=O)N1CCC(C(=O)NCc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C16H22N2O5S/c1-2-24(20,21)18-7-5-13(6-8-18)16(19)17-10-12-3-4-14-15(9-12)23-11-22-14/h3-4,9,13H,2,5-8,10-11H2,1H3,(H,17,19)
InChIKeyVKJCEXCFFLIUCU-UHFFFAOYSA-N
XLogP1.09
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 51.09
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-ethylsulfonylpiperidine-4-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-ethylsulfonylpiperidine-4-carboxamide (CID 4072852) is N-(1,3-benzodioxol-5-ylmethyl)-1-ethylsulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-1-ethylsulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-1-ethylsulfonylpiperidine-4-carboxamide is CCS(=O)(=O)N1CCC(C(=O)NCc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-1-ethylsulfonylpiperidine-4-carboxamide?
The InChIKey is VKJCEXCFFLIUCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O5S/c1-2-24(20,21)18-7-5-13(6-8-18)16(19)17-10-12-3-4-14-15(9-12)23-11-22-14/h3-4,9,13H,2,5-8,10-11H2,1H3,(H,17,19).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-1-ethylsulfonylpiperidine-4-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-1-ethylsulfonylpiperidine-4-carboxamide has a molecular weight of 354.43 g/mol, XLogP of 1.09, 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-ethylsulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 4072852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).