N-[[(3R)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-4-fluorobenzenesulfonamide

C18H17FN2O5S — CID 40912404

IUPACN-[[(3R)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-4-fluorobenzenesulfonamide
SMILESO=C1C[C@@H](CNS(=O)(=O)c2ccc(F)cc2)CN1c1ccc2c(c1)OCO2
InChIInChI=1S/C18H17FN2O5S/c19-13-1-4-15(5-2-13)27(23,24)20-9-12-7-18(22)21(10-12)14-3-6-16-17(8-14)26-11-25-16/h1-6,8,12,20H,7,9-11H2/t12-/m0/s1
InChIKeyNJPGGGBPCCXXJM-LBPRGKRZSA-N
MW392.41 g/mol
LogP1.89
Rot. Bonds5

About N-[[(3R)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-4-fluorobenzenesulfonamide

N-[[(3R)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-4-fluorobenzenesulfonamide (PubChem CID 40912404) has the molecular formula C18H17FN2O5S and a molecular weight of 392.41 g/mol. Its IUPAC name is N-[[(3R)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[[(3R)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-4-fluorobenzenesulfonamide
PubChem CID40912404
Molecular FormulaC18H17FN2O5S
Molecular Weight392.41 g/mol
Exact Mass392.08
IUPAC NameN-[[(3R)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-4-fluorobenzenesulfonamide
SMILESO=C1C[C@@H](CNS(=O)(=O)c2ccc(F)cc2)CN1c1ccc2c(c1)OCO2
InChIInChI=1S/C18H17FN2O5S/c19-13-1-4-15(5-2-13)27(23,24)20-9-12-7-18(22)21(10-12)14-3-6-16-17(8-14)26-11-25-16/h1-6,8,12,20H,7,9-11H2/t12-/m0/s1
InChIKeyNJPGGGBPCCXXJM-LBPRGKRZSA-N
XLogP1.89
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.41
LogP ≤ 51.89
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-bromobenzenesulfonamide
CID 40912401
N-[[(3R)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-4-methylbenzenesulfonamide
CID 40912395
4-fluoro-N-[[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]benzenesulfonamide
CID 40912146
N-[[(3R)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]naphthalene-2-sulfonamide
CID 40912417
N-[[(3R)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]methanesulfonamide
CID 40912383
N-[(5-oxo-1-phenylpyrrolidin-3-yl)methyl]-1,3-benzodioxole-5-sulfonamide
CID 110413537
N-[[(3S)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-2,4,6-trimethylbenzenesulfonamide
CID 40912420
4-chloro-N-[[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]benzenesulfonamide
CID 40912142
N-[[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]methyl]-4-fluorobenzenesulfonamide
CID 16919718
4-fluoro-N-[[(3S)-5-oxo-1-phenylpyrrolidin-3-yl]methyl]benzenesulfonamide
CID 40911714
N-[[(3S)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-4-fluorobenzamide
CID 40897873
N-[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]piperidine-1-sulfonamide
CID 16919823

Frequently Asked Questions

What is the IUPAC name of N-[[(3R)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-4-fluorobenzenesulfonamide?
The IUPAC name of N-[[(3R)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-4-fluorobenzenesulfonamide (CID 40912404) is N-[[(3R)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[[(3R)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[[(3R)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-4-fluorobenzenesulfonamide is O=C1C[C@@H](CNS(=O)(=O)c2ccc(F)cc2)CN1c1ccc2c(c1)OCO2.
What is the InChIKey of N-[[(3R)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-4-fluorobenzenesulfonamide?
The InChIKey is NJPGGGBPCCXXJM-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H17FN2O5S/c19-13-1-4-15(5-2-13)27(23,24)20-9-12-7-18(22)21(10-12)14-3-6-16-17(8-14)26-11-25-16/h1-6,8,12,20H,7,9-11H2/t12-/m0/s1.
What are the key properties of N-[[(3R)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-4-fluorobenzenesulfonamide?
N-[[(3R)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-4-fluorobenzenesulfonamide has a molecular weight of 392.41 g/mol, XLogP of 1.89, 5 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]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 40912404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).