N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-1-methylsulfonylpyrrolidine-2-carboxamide

C16H22N2O5S — CID 51241357

IUPACN-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-1-methylsulfonylpyrrolidine-2-carboxamide
SMILESCCN(Cc1ccc2c(c1)OCO2)C(=O)C1CCCN1S(C)(=O)=O
InChIInChI=1S/C16H22N2O5S/c1-3-17(10-12-6-7-14-15(9-12)23-11-22-14)16(19)13-5-4-8-18(13)24(2,20)21/h6-7,9,13H,3-5,8,10-11H2,1-2H3
InChIKeyJLBRIOPQZCOPBJ-UHFFFAOYSA-N
MW354.43 g/mol
LogP1.19
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-1-methylsulfonylpyrrolidine-2-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-1-methylsulfonylpyrrolidine-2-carboxamide (PubChem CID 51241357) has the molecular formula C16H22N2O5S and a molecular weight of 354.43 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-1-methylsulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-1-methylsulfonylpyrrolidine-2-carboxamide
PubChem CID51241357
Molecular FormulaC16H22N2O5S
Molecular Weight354.43 g/mol
Exact Mass354.12
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-1-methylsulfonylpyrrolidine-2-carboxamide
SMILESCCN(Cc1ccc2c(c1)OCO2)C(=O)C1CCCN1S(C)(=O)=O
InChIInChI=1S/C16H22N2O5S/c1-3-17(10-12-6-7-14-15(9-12)23-11-22-14)16(19)13-5-4-8-18(13)24(2,20)21/h6-7,9,13H,3-5,8,10-11H2,1-2H3
InChIKeyJLBRIOPQZCOPBJ-UHFFFAOYSA-N
XLogP1.19
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-(1,3-benzodioxol-5-ylmethyl)-1-methylsulfonylpyrrolidine-2-carboxamide
CID 39892035
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-N-ethylpiperidine-2-carboxamide
CID 103808191
N-(1,3-benzodioxol-5-ylmethyl)-N-ethylacetamide
CID 60655471
1-acetyl-N-(1,3-benzodioxol-5-ylmethyl)-N-(cyclohexylmethyl)pyrrolidine-2-carboxamide
CID 42789419
N-(1,3-benzodioxol-5-ylmethyl)-2-cyclopentyl-N-ethylacetamide
CID 78801312
3-amino-N-(1,3-benzodioxol-5-ylmethyl)-N-ethylcyclopentane-1-carboxamide;hydrochloride
CID 119690221
N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-5-oxopyrrolidine-3-carboxamide
CID 78982492
3-amino-N-(1,3-benzodioxol-5-ylmethyl)-N-ethylbicyclo[2.2.1]heptane-2-carboxamide;hydrochloride
CID 119690222
N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2-(4-oxo-1,3-thiazolidin-3-yl)acetamide
CID 51190126
N-(1,3-benzodioxol-5-ylmethyl)-1-propylsulfonylpyrrolidine-2-carboxamide
CID 51240294
N-(1,3-benzodioxol-5-ylmethyl)-2-bromo-N-ethylbutanamide
CID 62854334
N-(1,3-benzodioxol-5-ylmethyl)-2-(cyclopropylamino)-N-ethylacetamide
CID 60687458

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-1-methylsulfonylpyrrolidine-2-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-1-methylsulfonylpyrrolidine-2-carboxamide (CID 51241357) is N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-1-methylsulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-1-methylsulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-1-methylsulfonylpyrrolidine-2-carboxamide is CCN(Cc1ccc2c(c1)OCO2)C(=O)C1CCCN1S(C)(=O)=O.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-1-methylsulfonylpyrrolidine-2-carboxamide?
The InChIKey is JLBRIOPQZCOPBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O5S/c1-3-17(10-12-6-7-14-15(9-12)23-11-22-14)16(19)13-5-4-8-18(13)24(2,20)21/h6-7,9,13H,3-5,8,10-11H2,1-2H3.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-1-methylsulfonylpyrrolidine-2-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-1-methylsulfonylpyrrolidine-2-carboxamide has a molecular weight of 354.43 g/mol, XLogP of 1.19, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-1-methylsulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 51241357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).