5-chloro-2-[2-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]benzenesulfonic acid

C20H22ClFN2O5S — CID 11775459

IUPAC5-chloro-2-[2-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]benzenesulfonic acid
SMILESC[C@@H]1CN(Cc2ccc(F)cc2)CCN1C(=O)COc1ccc(Cl)cc1S(=O)(=O)O
InChIInChI=1S/C20H22ClFN2O5S/c1-14-11-23(12-15-2-5-17(22)6-3-15)8-9-24(14)20(25)13-29-18-7-4-16(21)10-19(18)30(26,27)28/h2-7,10,14H,8-9,11-13H2,1H3,(H,26,27,28)/t14-/m1/s1
InChIKeyPBHIWOUABFDZGC-CQSZACIVSA-N
MW456.92 g/mol
LogP2.84
Rot. Bonds6

About 5-chloro-2-[2-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]benzenesulfonic acid

5-chloro-2-[2-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]benzenesulfonic acid (PubChem CID 11775459) has the molecular formula C20H22ClFN2O5S and a molecular weight of 456.92 g/mol. Its IUPAC name is 5-chloro-2-[2-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]benzenesulfonic acid.

Molecular Properties

Compound Name5-chloro-2-[2-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]benzenesulfonic acid
PubChem CID11775459
Molecular FormulaC20H22ClFN2O5S
Molecular Weight456.92 g/mol
Exact Mass456.09
IUPAC Name5-chloro-2-[2-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]benzenesulfonic acid
SMILESC[C@@H]1CN(Cc2ccc(F)cc2)CCN1C(=O)COc1ccc(Cl)cc1S(=O)(=O)O
InChIInChI=1S/C20H22ClFN2O5S/c1-14-11-23(12-15-2-5-17(22)6-3-15)8-9-24(14)20(25)13-29-18-7-4-16(21)10-19(18)30(26,27)28/h2-7,10,14H,8-9,11-13H2,1H3,(H,26,27,28)/t14-/m1/s1
InChIKeyPBHIWOUABFDZGC-CQSZACIVSA-N
XLogP2.84
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.92
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-chloro-2-[2-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]benzenesulfonic acid with MolForge

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Related Compounds

2-[2-(aminomethyl)-4-chlorophenoxy]-1-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]ethanone
CID 18768109
N-[5-chloro-2-[2-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]phenyl]acetamide
CID 22263865
2-(4-chlorophenoxy)-1-[(2S)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]ethanone
CID 57041886
2-[5-chloro-2-[2-[(2R)-4-[(4-chlorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]phenyl]ethanesulfonic acid
CID 10164006
[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-[4-[(4-chlorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]phenyl]methanesulfonic acid
CID 22268101
2-[5-chloro-2-[2-[(2R)-2-ethyl-4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]phenyl]ethanesulfonic acid
CID 10300543
3-[[4-chloro-2-[2-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]phenyl]carbamoylamino]propanoic acid
CID 10118180
methyl N-[5-chloro-2-[2-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]phenyl]-N-cyanocarbamimidothioate
CID 18768101
2-(3-amino-4-chlorophenoxy)-1-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]ethanone
CID 22264287
2-(4-chloroanilino)-1-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]ethanone
CID 22264535

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[2-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]benzenesulfonic acid?
The IUPAC name of 5-chloro-2-[2-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]benzenesulfonic acid (CID 11775459) is 5-chloro-2-[2-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]benzenesulfonic acid.
What is the SMILES notation for 5-chloro-2-[2-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]benzenesulfonic acid?
The canonical SMILES for 5-chloro-2-[2-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]benzenesulfonic acid is C[C@@H]1CN(Cc2ccc(F)cc2)CCN1C(=O)COc1ccc(Cl)cc1S(=O)(=O)O.
What is the InChIKey of 5-chloro-2-[2-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]benzenesulfonic acid?
The InChIKey is PBHIWOUABFDZGC-CQSZACIVSA-N. The full InChI is InChI=1S/C20H22ClFN2O5S/c1-14-11-23(12-15-2-5-17(22)6-3-15)8-9-24(14)20(25)13-29-18-7-4-16(21)10-19(18)30(26,27)28/h2-7,10,14H,8-9,11-13H2,1H3,(H,26,27,28)/t14-/m1/s1.
What are the key properties of 5-chloro-2-[2-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]benzenesulfonic acid?
5-chloro-2-[2-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]benzenesulfonic acid has a molecular weight of 456.92 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[2-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]benzenesulfonic acid is sourced from PubChem (CID 11775459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).