N-[[1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]-2,5-dimethoxybenzenesulfonamide

C20H23FN2O5S — CID 16919890

IUPACN-[[1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]-2,5-dimethoxybenzenesulfonamide
SMILESCOc1ccc(OC)c(S(=O)(=O)NCC2CC(=O)N(Cc3ccc(F)cc3)C2)c1
InChIInChI=1S/C20H23FN2O5S/c1-27-17-7-8-18(28-2)19(10-17)29(25,26)22-11-15-9-20(24)23(13-15)12-14-3-5-16(21)6-4-14/h3-8,10,15,22H,9,11-13H2,1-2H3
InChIKeyLZJWAYMKCJYNFE-UHFFFAOYSA-N
MW422.48 g/mol
LogP2.17
Rot. Bonds8

About N-[[1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]-2,5-dimethoxybenzenesulfonamide

N-[[1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]-2,5-dimethoxybenzenesulfonamide (PubChem CID 16919890) has the molecular formula C20H23FN2O5S and a molecular weight of 422.48 g/mol. Its IUPAC name is N-[[1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]-2,5-dimethoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[[1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]-2,5-dimethoxybenzenesulfonamide
PubChem CID16919890
Molecular FormulaC20H23FN2O5S
Molecular Weight422.48 g/mol
Exact Mass422.13
IUPAC NameN-[[1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]-2,5-dimethoxybenzenesulfonamide
SMILESCOc1ccc(OC)c(S(=O)(=O)NCC2CC(=O)N(Cc3ccc(F)cc3)C2)c1
InChIInChI=1S/C20H23FN2O5S/c1-27-17-7-8-18(28-2)19(10-17)29(25,26)22-11-15-9-20(24)23(13-15)12-14-3-5-16(21)6-4-14/h3-8,10,15,22H,9,11-13H2,1-2H3
InChIKeyLZJWAYMKCJYNFE-UHFFFAOYSA-N
XLogP2.17
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]-2,4,6-trimethylbenzenesulfonamide
CID 16919883
4-chloro-N-[[(3S)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]benzenesulfonamide
CID 40912617
1-[(3,4-dimethoxyphenyl)methyl]-3-[[1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]urea
CID 16920373
N-(2,4-dimethoxyphenyl)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 113183565
N-[4-[[1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methylsulfamoyl]phenyl]acetamide
CID 16919881
2,4-difluoro-N-[[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]benzenesulfonamide
CID 16919615
2-methoxy-N-[[(3S)-5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]methyl]benzenesulfonamide
CID 96540819
N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-2,5-dimethoxybenzenesulfonamide
CID 90567703
N-[[(3S)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]-2-methoxyacetamide
CID 40911335
N-[[1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]acetamide
CID 16919398
N-[(1-benzyl-5-oxopyrrolidin-3-yl)methyl]-2,4-dimethoxybenzamide
CID 16919286
ethyl 2-[[1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methylamino]-2-oxoacetate
CID 16919419

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]-2,5-dimethoxybenzenesulfonamide?
The IUPAC name of N-[[1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]-2,5-dimethoxybenzenesulfonamide (CID 16919890) is N-[[1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]-2,5-dimethoxybenzenesulfonamide.
What is the SMILES notation for N-[[1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]-2,5-dimethoxybenzenesulfonamide?
The canonical SMILES for N-[[1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]-2,5-dimethoxybenzenesulfonamide is COc1ccc(OC)c(S(=O)(=O)NCC2CC(=O)N(Cc3ccc(F)cc3)C2)c1.
What is the InChIKey of N-[[1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]-2,5-dimethoxybenzenesulfonamide?
The InChIKey is LZJWAYMKCJYNFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN2O5S/c1-27-17-7-8-18(28-2)19(10-17)29(25,26)22-11-15-9-20(24)23(13-15)12-14-3-5-16(21)6-4-14/h3-8,10,15,22H,9,11-13H2,1-2H3.
What are the key properties of N-[[1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]-2,5-dimethoxybenzenesulfonamide?
N-[[1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]-2,5-dimethoxybenzenesulfonamide has a molecular weight of 422.48 g/mol, XLogP of 2.17, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]-2,5-dimethoxybenzenesulfonamide is sourced from PubChem (CID 16919890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).