N-[[(3R)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]methanesulfonamide

C13H16N2O5S — CID 40912383

IUPACN-[[(3R)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NC[C@@H]1CC(=O)N(c2ccc3c(c2)OCO3)C1
InChIInChI=1S/C13H16N2O5S/c1-21(17,18)14-6-9-4-13(16)15(7-9)10-2-3-11-12(5-10)20-8-19-11/h2-3,5,9,14H,4,6-8H2,1H3/t9-/m0/s1
InChIKeyPKVPHTIBSWWWKG-VIFPVBQESA-N
MW312.35 g/mol
LogP0.32
Rot. Bonds4

About N-[[(3R)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]methanesulfonamide

N-[[(3R)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]methanesulfonamide (PubChem CID 40912383) has the molecular formula C13H16N2O5S and a molecular weight of 312.35 g/mol. Its IUPAC name is N-[[(3R)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[(3R)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]methanesulfonamide
PubChem CID40912383
Molecular FormulaC13H16N2O5S
Molecular Weight312.35 g/mol
Exact Mass312.08
IUPAC NameN-[[(3R)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NC[C@@H]1CC(=O)N(c2ccc3c(c2)OCO3)C1
InChIInChI=1S/C13H16N2O5S/c1-21(17,18)14-6-9-4-13(16)15(7-9)10-2-3-11-12(5-10)20-8-19-11/h2-3,5,9,14H,4,6-8H2,1H3/t9-/m0/s1
InChIKeyPKVPHTIBSWWWKG-VIFPVBQESA-N
XLogP0.32
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[(3R)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-4-methylbenzenesulfonamide
CID 40912395
N-[[(3S)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-2,4,6-trimethylbenzenesulfonamide
CID 40912420
N-[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]piperidine-1-sulfonamide
CID 16919823
N-[[(3R)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-4-fluorobenzenesulfonamide
CID 40912404
N-[[(3R)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-4-bromobenzenesulfonamide
CID 40912401
N-[[(3R)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]naphthalene-2-sulfonamide
CID 40912417
N-[(5-oxo-1-phenylpyrrolidin-3-yl)methyl]-1,3-benzodioxole-5-sulfonamide
CID 110413537
1-[[(3S)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-3-tert-butylurea
CID 40913473
N-[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-4-(diethylsulfamoyl)benzamide
CID 16919210
N-[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-4-chlorobutanamide
CID 16919118
N-[[(3S)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-4-fluorobenzamide
CID 40897873
N-[[(3R)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-2-fluorobenzamide
CID 40897867

Frequently Asked Questions

What is the IUPAC name of N-[[(3R)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]methanesulfonamide?
The IUPAC name of N-[[(3R)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]methanesulfonamide (CID 40912383) is N-[[(3R)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[(3R)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]methanesulfonamide?
The canonical SMILES for N-[[(3R)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]methanesulfonamide is CS(=O)(=O)NC[C@@H]1CC(=O)N(c2ccc3c(c2)OCO3)C1.
What is the InChIKey of N-[[(3R)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]methanesulfonamide?
The InChIKey is PKVPHTIBSWWWKG-VIFPVBQESA-N. The full InChI is InChI=1S/C13H16N2O5S/c1-21(17,18)14-6-9-4-13(16)15(7-9)10-2-3-11-12(5-10)20-8-19-11/h2-3,5,9,14H,4,6-8H2,1H3/t9-/m0/s1.
What are the key properties of N-[[(3R)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]methanesulfonamide?
N-[[(3R)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]methanesulfonamide has a molecular weight of 312.35 g/mol, XLogP of 0.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3R)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]methanesulfonamide is sourced from PubChem (CID 40912383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).