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

C14H18N2O5S — CID 39892035

IUPAC(2R)-N-(1,3-benzodioxol-5-ylmethyl)-1-methylsulfonylpyrrolidine-2-carboxamide
SMILESCS(=O)(=O)N1CCC[C@@H]1C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C14H18N2O5S/c1-22(18,19)16-6-2-3-11(16)14(17)15-8-10-4-5-12-13(7-10)21-9-20-12/h4-5,7,11H,2-3,6,8-9H2,1H3,(H,15,17)/t11-/m1/s1
InChIKeyWPWUQAKPTTYRJF-LLVKDONJSA-N
MW326.37 g/mol
LogP0.46
Rot. Bonds4

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

(2R)-N-(1,3-benzodioxol-5-ylmethyl)-1-methylsulfonylpyrrolidine-2-carboxamide (PubChem CID 39892035) has the molecular formula C14H18N2O5S and a molecular weight of 326.37 g/mol. Its IUPAC name is (2R)-N-(1,3-benzodioxol-5-ylmethyl)-1-methylsulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-(1,3-benzodioxol-5-ylmethyl)-1-methylsulfonylpyrrolidine-2-carboxamide
PubChem CID39892035
Molecular FormulaC14H18N2O5S
Molecular Weight326.37 g/mol
Exact Mass326.09
IUPAC Name(2R)-N-(1,3-benzodioxol-5-ylmethyl)-1-methylsulfonylpyrrolidine-2-carboxamide
SMILESCS(=O)(=O)N1CCC[C@@H]1C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C14H18N2O5S/c1-22(18,19)16-6-2-3-11(16)14(17)15-8-10-4-5-12-13(7-10)21-9-20-12/h4-5,7,11H,2-3,6,8-9H2,1H3,(H,15,17)/t11-/m1/s1
InChIKeyWPWUQAKPTTYRJF-LLVKDONJSA-N
XLogP0.46
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.37
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-1-propylsulfonylpyrrolidine-2-carboxamide
CID 51240294
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxamide
CID 42031133
N-(1,3-benzodioxol-5-ylmethyl)-1-(5-methylthiophen-2-yl)sulfonylpyrrolidine-2-carboxamide
CID 56807672
(2S)-N-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-methylsulfonylpyrrolidine-2-carboxamide
CID 95375103
N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-1-methylsulfonylpyrrolidine-2-carboxamide
CID 51241357
N-[[3-(hydroxymethyl)phenyl]methyl]-1-methylsulfonylpyrrolidine-2-carboxamide
CID 63311449
2-N-(1,3-benzodioxol-5-ylmethyl)-1-N-(4-methylphenyl)pyrrolidine-1,2-dicarboxamide
CID 24792243
(2R)-N-(1,3-benzodioxol-5-ylmethyl)-1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]pyrrolidine-2-carboxamide
CID 93065715
1-methylsulfonyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperidine-2-carboxamide
CID 134039566
N-(1,3-benzodioxol-5-ylmethyl)-7-methyl-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 53098342
(2S)-2-N-(1,3-benzodioxol-5-ylmethyl)-1-N-(2-methoxyphenyl)pyrrolidine-1,2-dicarboxamide
CID 1468684
(3R)-N-(1,3-benzodioxol-5-ylmethyl)-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylpiperidine-3-carboxamide
CID 92696285

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(1,3-benzodioxol-5-ylmethyl)-1-methylsulfonylpyrrolidine-2-carboxamide?
The IUPAC name of (2R)-N-(1,3-benzodioxol-5-ylmethyl)-1-methylsulfonylpyrrolidine-2-carboxamide (CID 39892035) is (2R)-N-(1,3-benzodioxol-5-ylmethyl)-1-methylsulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-N-(1,3-benzodioxol-5-ylmethyl)-1-methylsulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-N-(1,3-benzodioxol-5-ylmethyl)-1-methylsulfonylpyrrolidine-2-carboxamide is CS(=O)(=O)N1CCC[C@@H]1C(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of (2R)-N-(1,3-benzodioxol-5-ylmethyl)-1-methylsulfonylpyrrolidine-2-carboxamide?
The InChIKey is WPWUQAKPTTYRJF-LLVKDONJSA-N. The full InChI is InChI=1S/C14H18N2O5S/c1-22(18,19)16-6-2-3-11(16)14(17)15-8-10-4-5-12-13(7-10)21-9-20-12/h4-5,7,11H,2-3,6,8-9H2,1H3,(H,15,17)/t11-/m1/s1.
What are the key properties of (2R)-N-(1,3-benzodioxol-5-ylmethyl)-1-methylsulfonylpyrrolidine-2-carboxamide?
(2R)-N-(1,3-benzodioxol-5-ylmethyl)-1-methylsulfonylpyrrolidine-2-carboxamide has a molecular weight of 326.37 g/mol, XLogP of 0.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(1,3-benzodioxol-5-ylmethyl)-1-methylsulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 39892035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).