2-[5-chloro-2-[2-[(2R)-4-[(4-chlorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]phenyl]ethanesulfonic acid

C22H26Cl2N2O5S — CID 10164006

IUPAC2-[5-chloro-2-[2-[(2R)-4-[(4-chlorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]phenyl]ethanesulfonic acid
SMILESC[C@@H]1CN(Cc2ccc(Cl)cc2)CCN1C(=O)COc1ccc(Cl)cc1CCS(=O)(=O)O
InChIInChI=1S/C22H26Cl2N2O5S/c1-16-13-25(14-17-2-4-19(23)5-3-17)9-10-26(16)22(27)15-31-21-7-6-20(24)12-18(21)8-11-32(28,29)30/h2-7,12,16H,8-11,13-15H2,1H3,(H,28,29,30)/t16-/m1/s1
InChIKeyPAXVZZUONUBUPS-MRXNPFEDSA-N
MW501.43 g/mol
LogP3.54
Rot. Bonds8

About 2-[5-chloro-2-[2-[(2R)-4-[(4-chlorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]phenyl]ethanesulfonic acid

2-[5-chloro-2-[2-[(2R)-4-[(4-chlorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]phenyl]ethanesulfonic acid (PubChem CID 10164006) has the molecular formula C22H26Cl2N2O5S and a molecular weight of 501.43 g/mol. Its IUPAC name is 2-[5-chloro-2-[2-[(2R)-4-[(4-chlorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]phenyl]ethanesulfonic acid.

Molecular Properties

Compound Name2-[5-chloro-2-[2-[(2R)-4-[(4-chlorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]phenyl]ethanesulfonic acid
PubChem CID10164006
Molecular FormulaC22H26Cl2N2O5S
Molecular Weight501.43 g/mol
Exact Mass500.09
IUPAC Name2-[5-chloro-2-[2-[(2R)-4-[(4-chlorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]phenyl]ethanesulfonic acid
SMILESC[C@@H]1CN(Cc2ccc(Cl)cc2)CCN1C(=O)COc1ccc(Cl)cc1CCS(=O)(=O)O
InChIInChI=1S/C22H26Cl2N2O5S/c1-16-13-25(14-17-2-4-19(23)5-3-17)9-10-26(16)22(27)15-31-21-7-6-20(24)12-18(21)8-11-32(28,29)30/h2-7,12,16H,8-11,13-15H2,1H3,(H,28,29,30)/t16-/m1/s1
InChIKeyPAXVZZUONUBUPS-MRXNPFEDSA-N
XLogP3.54
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.43
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-[5-chloro-2-[2-[(2R)-2-ethyl-4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]phenyl]ethanesulfonic acid
CID 10300543
[5-bromo-2-[2-[4-[(4-chlorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]phenyl]methanesulfonic acid
CID 22268101
2-[2-(aminomethyl)-4-chlorophenoxy]-1-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]ethanone
CID 18768109
5-chloro-2-[2-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]benzenesulfonic acid
CID 11775459
[5-bromo-2-[2-[(2R)-4-[(4-chlorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]phenyl]methylphosphonic acid
CID 10482168
N-[5-chloro-2-[2-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]phenyl]acetamide
CID 22263865
[5-bromo-2-[2-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]phenyl]methanesulfonic acid
CID 22268159
[5-chloro-2-[2-[2-ethyl-4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]phenyl]methanesulfonic acid
CID 22268136
[5-bromo-2-[2-[(2R)-4-[(4-chlorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]-3-pyridinyl]methanesulfonic acid
CID 10230304
2-(4-chlorophenoxy)-1-[(2S)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]ethanone
CID 57041886
1-[(2R)-4-[(4-chlorophenyl)methyl]-2-methylpiperazin-1-yl]-2-[(5-chloro-2-pyridinyl)oxy]ethanone
CID 141088441
2-[4-chloro-2-[[4-[2-(4-chlorophenyl)acetyl]-3-methylpiperazin-1-yl]methyl]phenyl]acetic acid
CID 73306092

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-2-[2-[(2R)-4-[(4-chlorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]phenyl]ethanesulfonic acid?
The IUPAC name of 2-[5-chloro-2-[2-[(2R)-4-[(4-chlorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]phenyl]ethanesulfonic acid (CID 10164006) is 2-[5-chloro-2-[2-[(2R)-4-[(4-chlorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]phenyl]ethanesulfonic acid.
What is the SMILES notation for 2-[5-chloro-2-[2-[(2R)-4-[(4-chlorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]phenyl]ethanesulfonic acid?
The canonical SMILES for 2-[5-chloro-2-[2-[(2R)-4-[(4-chlorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]phenyl]ethanesulfonic acid is C[C@@H]1CN(Cc2ccc(Cl)cc2)CCN1C(=O)COc1ccc(Cl)cc1CCS(=O)(=O)O.
What is the InChIKey of 2-[5-chloro-2-[2-[(2R)-4-[(4-chlorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]phenyl]ethanesulfonic acid?
The InChIKey is PAXVZZUONUBUPS-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H26Cl2N2O5S/c1-16-13-25(14-17-2-4-19(23)5-3-17)9-10-26(16)22(27)15-31-21-7-6-20(24)12-18(21)8-11-32(28,29)30/h2-7,12,16H,8-11,13-15H2,1H3,(H,28,29,30)/t16-/m1/s1.
What are the key properties of 2-[5-chloro-2-[2-[(2R)-4-[(4-chlorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]phenyl]ethanesulfonic acid?
2-[5-chloro-2-[2-[(2R)-4-[(4-chlorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]phenyl]ethanesulfonic acid has a molecular weight of 501.43 g/mol, XLogP of 3.54, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-2-[2-[(2R)-4-[(4-chlorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]phenyl]ethanesulfonic acid is sourced from PubChem (CID 10164006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).