2-[5-chloro-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]-N-methylsulfonylacetamide

C24H29ClFN3O5S — CID 69296954

IUPAC2-[5-chloro-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]-N-methylsulfonylacetamide
SMILESC[C@@H]1CN(Cc2ccc(F)cc2)[C@@H](C)CN1C(=O)COc1ccc(Cl)cc1CC(=O)NS(C)(=O)=O
InChIInChI=1S/C24H29ClFN3O5S/c1-16-13-29(17(2)12-28(16)14-18-4-7-21(26)8-5-18)24(31)15-34-22-9-6-20(25)10-19(22)11-23(30)27-35(3,32)33/h4-10,16-17H,11-15H2,1-3H3,(H,27,30)/t16-,17+/m0/s1
InChIKeyAYDTUIKSQLGKQV-DLBZAZTESA-N
MW526.03 g/mol
LogP2.60
Rot. Bonds8

About 2-[5-chloro-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]-N-methylsulfonylacetamide

2-[5-chloro-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]-N-methylsulfonylacetamide (PubChem CID 69296954) has the molecular formula C24H29ClFN3O5S and a molecular weight of 526.03 g/mol. Its IUPAC name is 2-[5-chloro-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]-N-methylsulfonylacetamide.

Molecular Properties

Compound Name2-[5-chloro-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]-N-methylsulfonylacetamide
PubChem CID69296954
Molecular FormulaC24H29ClFN3O5S
Molecular Weight526.03 g/mol
Exact Mass525.15
IUPAC Name2-[5-chloro-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]-N-methylsulfonylacetamide
SMILESC[C@@H]1CN(Cc2ccc(F)cc2)[C@@H](C)CN1C(=O)COc1ccc(Cl)cc1CC(=O)NS(C)(=O)=O
InChIInChI=1S/C24H29ClFN3O5S/c1-16-13-29(17(2)12-28(16)14-18-4-7-21(26)8-5-18)24(31)15-34-22-9-6-20(25)10-19(22)11-23(30)27-35(3,32)33/h4-10,16-17H,11-15H2,1-3H3,(H,27,30)/t16-,17+/m0/s1
InChIKeyAYDTUIKSQLGKQV-DLBZAZTESA-N
XLogP2.60
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.03
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

sodium [5-chloro-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methanesulfonate
CID 87996843
N-[[5-chloro-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methyl]propanamide
CID 59111304
2-[4-chloro-2-(hydroxymethyl)phenoxy]-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone;hydrochloride
CID 172780078
2-[4-chloro-2-(2-hydroxyethyl)phenoxy]-1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 23405841
1-[5-chloro-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]-2-methylpropane-2-sulfonic acid
CID 10186597
2-(2,4-dichlorophenoxy)-1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 22264813
2-(4-chloro-2-methylphenoxy)-1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 22264649
(2-aminoethylamino) [5-chloro-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methanesulfonate
CID 87996987
methyl 5-chloro-2-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoate
CID 69105188
2-[4-chloro-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 69104589
[5-chloro-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methyl-ethylphosphinic acid
CID 10028813
2-(2-acetyl-4-chlorophenoxy)-1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 54360579

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]-N-methylsulfonylacetamide?
The IUPAC name of 2-[5-chloro-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]-N-methylsulfonylacetamide (CID 69296954) is 2-[5-chloro-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]-N-methylsulfonylacetamide.
What is the SMILES notation for 2-[5-chloro-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]-N-methylsulfonylacetamide?
The canonical SMILES for 2-[5-chloro-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]-N-methylsulfonylacetamide is C[C@@H]1CN(Cc2ccc(F)cc2)[C@@H](C)CN1C(=O)COc1ccc(Cl)cc1CC(=O)NS(C)(=O)=O.
What is the InChIKey of 2-[5-chloro-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]-N-methylsulfonylacetamide?
The InChIKey is AYDTUIKSQLGKQV-DLBZAZTESA-N. The full InChI is InChI=1S/C24H29ClFN3O5S/c1-16-13-29(17(2)12-28(16)14-18-4-7-21(26)8-5-18)24(31)15-34-22-9-6-20(25)10-19(22)11-23(30)27-35(3,32)33/h4-10,16-17H,11-15H2,1-3H3,(H,27,30)/t16-,17+/m0/s1.
What are the key properties of 2-[5-chloro-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]-N-methylsulfonylacetamide?
2-[5-chloro-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]-N-methylsulfonylacetamide has a molecular weight of 526.03 g/mol, XLogP of 2.60, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]-N-methylsulfonylacetamide is sourced from PubChem (CID 69296954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).