N-[[5-bromo-2-[2-[(2R,5S)-4-[(4-chlorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methylsulfonyl]acetamide

C24H29BrClN3O5S — CID 21043683

IUPACN-[[5-bromo-2-[2-[(2R,5S)-4-[(4-chlorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methylsulfonyl]acetamide
SMILESCC(=O)NS(=O)(=O)Cc1cc(Br)ccc1OCC(=O)N1C[C@H](C)N(Cc2ccc(Cl)cc2)C[C@H]1C
InChIInChI=1S/C24H29BrClN3O5S/c1-16-12-29(17(2)11-28(16)13-19-4-7-22(26)8-5-19)24(31)14-34-23-9-6-21(25)10-20(23)15-35(32,33)27-18(3)30/h4-10,16-17H,11-15H2,1-3H3,(H,27,30)/t16-,17+/m0/s1
InChIKeyIBURDNMDRXUZGI-DLBZAZTESA-N
MW586.94 g/mol
LogP3.57
Rot. Bonds8

About N-[[5-bromo-2-[2-[(2R,5S)-4-[(4-chlorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methylsulfonyl]acetamide

N-[[5-bromo-2-[2-[(2R,5S)-4-[(4-chlorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methylsulfonyl]acetamide (PubChem CID 21043683) has the molecular formula C24H29BrClN3O5S and a molecular weight of 586.94 g/mol. Its IUPAC name is N-[[5-bromo-2-[2-[(2R,5S)-4-[(4-chlorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methylsulfonyl]acetamide.

Molecular Properties

Compound NameN-[[5-bromo-2-[2-[(2R,5S)-4-[(4-chlorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methylsulfonyl]acetamide
PubChem CID21043683
Molecular FormulaC24H29BrClN3O5S
Molecular Weight586.94 g/mol
Exact Mass585.07
IUPAC NameN-[[5-bromo-2-[2-[(2R,5S)-4-[(4-chlorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methylsulfonyl]acetamide
SMILESCC(=O)NS(=O)(=O)Cc1cc(Br)ccc1OCC(=O)N1C[C@H](C)N(Cc2ccc(Cl)cc2)C[C@H]1C
InChIInChI=1S/C24H29BrClN3O5S/c1-16-12-29(17(2)11-28(16)13-19-4-7-22(26)8-5-19)24(31)14-34-23-9-6-21(25)10-20(23)15-35(32,33)27-18(3)30/h4-10,16-17H,11-15H2,1-3H3,(H,27,30)/t16-,17+/m0/s1
InChIKeyIBURDNMDRXUZGI-DLBZAZTESA-N
XLogP3.57
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.94
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[5-bromo-2-[2-[(2R,5S)-4-[(4-chlorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methanesulfonic acid
CID 10119884
sodium [5-chloro-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methanesulfonate
CID 87996843
[5-bromo-2-[2-[4-[(4-chlorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]phenyl]methanesulfonic acid
CID 22268101
2-(4-bromo-2-fluorophenoxy)-1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 54460795
2-[5-chloro-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]-N-methylsulfonylacetamide
CID 69296954
[5-bromo-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methylphosphonic acid
CID 11756737
(2-aminoethylamino) [5-chloro-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methanesulfonate
CID 87996987
2-[4-chloro-2-(hydroxymethyl)phenoxy]-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone;hydrochloride
CID 172780078
2-(2-bromo-4,5-difluorophenoxy)-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 69298591
2-[5-bromo-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]-2-methylpropane-1-sulfonic acid
CID 10144619
2-[4-chloro-2-(2-hydroxyethyl)phenoxy]-1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 23405841
2-(2,4-dichlorophenoxy)-1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 22264813

Frequently Asked Questions

What is the IUPAC name of N-[[5-bromo-2-[2-[(2R,5S)-4-[(4-chlorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methylsulfonyl]acetamide?
The IUPAC name of N-[[5-bromo-2-[2-[(2R,5S)-4-[(4-chlorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methylsulfonyl]acetamide (CID 21043683) is N-[[5-bromo-2-[2-[(2R,5S)-4-[(4-chlorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methylsulfonyl]acetamide.
What is the SMILES notation for N-[[5-bromo-2-[2-[(2R,5S)-4-[(4-chlorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methylsulfonyl]acetamide?
The canonical SMILES for N-[[5-bromo-2-[2-[(2R,5S)-4-[(4-chlorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methylsulfonyl]acetamide is CC(=O)NS(=O)(=O)Cc1cc(Br)ccc1OCC(=O)N1C[C@H](C)N(Cc2ccc(Cl)cc2)C[C@H]1C.
What is the InChIKey of N-[[5-bromo-2-[2-[(2R,5S)-4-[(4-chlorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methylsulfonyl]acetamide?
The InChIKey is IBURDNMDRXUZGI-DLBZAZTESA-N. The full InChI is InChI=1S/C24H29BrClN3O5S/c1-16-12-29(17(2)11-28(16)13-19-4-7-22(26)8-5-19)24(31)14-34-23-9-6-21(25)10-20(23)15-35(32,33)27-18(3)30/h4-10,16-17H,11-15H2,1-3H3,(H,27,30)/t16-,17+/m0/s1.
What are the key properties of N-[[5-bromo-2-[2-[(2R,5S)-4-[(4-chlorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methylsulfonyl]acetamide?
N-[[5-bromo-2-[2-[(2R,5S)-4-[(4-chlorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methylsulfonyl]acetamide has a molecular weight of 586.94 g/mol, XLogP of 3.57, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-bromo-2-[2-[(2R,5S)-4-[(4-chlorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methylsulfonyl]acetamide is sourced from PubChem (CID 21043683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).