N-[[1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]-2,4,6-trimethylbenzenesulfonamide

C21H25FN2O3S — CID 16919883

IUPACN-[[1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]-2,4,6-trimethylbenzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)NCC2CC(=O)N(Cc3ccc(F)cc3)C2)c(C)c1
InChIInChI=1S/C21H25FN2O3S/c1-14-8-15(2)21(16(3)9-14)28(26,27)23-11-18-10-20(25)24(13-18)12-17-4-6-19(22)7-5-17/h4-9,18,23H,10-13H2,1-3H3
InChIKeyFSUQQVJCIHECKQ-UHFFFAOYSA-N
MW404.51 g/mol
LogP3.08
Rot. Bonds6

About N-[[1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]-2,4,6-trimethylbenzenesulfonamide

N-[[1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]-2,4,6-trimethylbenzenesulfonamide (PubChem CID 16919883) has the molecular formula C21H25FN2O3S and a molecular weight of 404.51 g/mol. Its IUPAC name is N-[[1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]-2,4,6-trimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[[1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]-2,4,6-trimethylbenzenesulfonamide
PubChem CID16919883
Molecular FormulaC21H25FN2O3S
Molecular Weight404.51 g/mol
Exact Mass404.16
IUPAC NameN-[[1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]-2,4,6-trimethylbenzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)NCC2CC(=O)N(Cc3ccc(F)cc3)C2)c(C)c1
InChIInChI=1S/C21H25FN2O3S/c1-14-8-15(2)21(16(3)9-14)28(26,27)23-11-18-10-20(25)24(13-18)12-17-4-6-19(22)7-5-17/h4-9,18,23H,10-13H2,1-3H3
InChIKeyFSUQQVJCIHECKQ-UHFFFAOYSA-N
XLogP3.08
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-N-[[(3S)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]benzenesulfonamide
CID 40912617
N-[[1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]-2,5-dimethoxybenzenesulfonamide
CID 16919890
N-[4-[[1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methylsulfamoyl]phenyl]acetamide
CID 16919881
N-[[1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]acetamide
CID 16919398
N-[[(3R)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]-2,4-dimethylbenzenesulfonamide
CID 40912201
ethyl 2-[[1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methylamino]-2-oxoacetate
CID 16919419
[1-[(5-fluoro-2-methylphenyl)methyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168675930
(Z)-N-[[(3R)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]but-2-enamide
CID 40911334
4-bromo-N-[[1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]butanamide
CID 16919535
2-ethyl-N-[[1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]butanamide
CID 16919406
N-[[(3S)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]-2-methoxyacetamide
CID 40911335
N-[[(3S)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-2,4,6-trimethylbenzenesulfonamide
CID 40912420

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]-2,4,6-trimethylbenzenesulfonamide?
The IUPAC name of N-[[1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]-2,4,6-trimethylbenzenesulfonamide (CID 16919883) is N-[[1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]-2,4,6-trimethylbenzenesulfonamide.
What is the SMILES notation for N-[[1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]-2,4,6-trimethylbenzenesulfonamide?
The canonical SMILES for N-[[1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]-2,4,6-trimethylbenzenesulfonamide is Cc1cc(C)c(S(=O)(=O)NCC2CC(=O)N(Cc3ccc(F)cc3)C2)c(C)c1.
What is the InChIKey of N-[[1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]-2,4,6-trimethylbenzenesulfonamide?
The InChIKey is FSUQQVJCIHECKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN2O3S/c1-14-8-15(2)21(16(3)9-14)28(26,27)23-11-18-10-20(25)24(13-18)12-17-4-6-19(22)7-5-17/h4-9,18,23H,10-13H2,1-3H3.
What are the key properties of N-[[1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]-2,4,6-trimethylbenzenesulfonamide?
N-[[1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]-2,4,6-trimethylbenzenesulfonamide has a molecular weight of 404.51 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]-2,4,6-trimethylbenzenesulfonamide is sourced from PubChem (CID 16919883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).