2-[5-[(2R,6S)-4-[2-(4-chlorophenyl)acetyl]-2,6-dimethylpiperazin-1-yl]sulfinyl-2-methylphenyl]acetic acid

C23H27ClN2O4S — CID 71198269

IUPAC2-[5-[(2R,6S)-4-[2-(4-chlorophenyl)acetyl]-2,6-dimethylpiperazin-1-yl]sulfinyl-2-methylphenyl]acetic acid
SMILESCc1ccc(S(=O)N2[C@H](C)CN(C(=O)Cc3ccc(Cl)cc3)C[C@@H]2C)cc1CC(=O)O
InChIInChI=1S/C23H27ClN2O4S/c1-15-4-9-21(11-19(15)12-23(28)29)31(30)26-16(2)13-25(14-17(26)3)22(27)10-18-5-7-20(24)8-6-18/h4-9,11,16-17H,10,12-14H2,1-3H3,(H,28,29)/t16-,17+,31?
InChIKeyMFOOHAVTRZNABT-JYHFGENJSA-N
MW463.00 g/mol
LogP3.46
Rot. Bonds6

About 2-[5-[(2R,6S)-4-[2-(4-chlorophenyl)acetyl]-2,6-dimethylpiperazin-1-yl]sulfinyl-2-methylphenyl]acetic acid

2-[5-[(2R,6S)-4-[2-(4-chlorophenyl)acetyl]-2,6-dimethylpiperazin-1-yl]sulfinyl-2-methylphenyl]acetic acid (PubChem CID 71198269) has the molecular formula C23H27ClN2O4S and a molecular weight of 463.00 g/mol. Its IUPAC name is 2-[5-[(2R,6S)-4-[2-(4-chlorophenyl)acetyl]-2,6-dimethylpiperazin-1-yl]sulfinyl-2-methylphenyl]acetic acid.

Molecular Properties

Compound Name2-[5-[(2R,6S)-4-[2-(4-chlorophenyl)acetyl]-2,6-dimethylpiperazin-1-yl]sulfinyl-2-methylphenyl]acetic acid
PubChem CID71198269
Molecular FormulaC23H27ClN2O4S
Molecular Weight463.00 g/mol
Exact Mass462.14
IUPAC Name2-[5-[(2R,6S)-4-[2-(4-chlorophenyl)acetyl]-2,6-dimethylpiperazin-1-yl]sulfinyl-2-methylphenyl]acetic acid
SMILESCc1ccc(S(=O)N2[C@H](C)CN(C(=O)Cc3ccc(Cl)cc3)C[C@@H]2C)cc1CC(=O)O
InChIInChI=1S/C23H27ClN2O4S/c1-15-4-9-21(11-19(15)12-23(28)29)31(30)26-16(2)13-25(14-17(26)3)22(27)10-18-5-7-20(24)8-6-18/h4-9,11,16-17H,10,12-14H2,1-3H3,(H,28,29)/t16-,17+,31?
InChIKeyMFOOHAVTRZNABT-JYHFGENJSA-N
XLogP3.46
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.00
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[5-[(2R,6S)-4-[2-(4-chlorophenyl)acetyl]-2,6-dimethylpiperazin-1-yl]sulfinyl-2-methylphenyl]acetic acid with MolForge

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Related Compounds

2-(4-chlorophenyl)-1-[(3R,5S)-4-[3-(2-hydroxyprop-2-enyl)-5-methylphenyl]sulfonyl-3,5-dimethylpiperazin-1-yl]ethanone
CID 89363752
1-[2-(4-chlorophenyl)acetyl]-5-methylpiperidine-3-carboxylic acid
CID 122119518
(3S)-4-[2-(4-chlorophenyl)acetyl]-3-methylpiperazine-1-carboxylic acid
CID 69250292
2-(4-methylphenyl)-1-(3,4,5-trimethylpiperazin-1-yl)ethanone
CID 110662365
2-(4-chlorophenyl)-1-[(3R)-3-methylpiperazin-1-yl]ethanone
CID 81428539
2-[4-chloro-2-[[4-[2-(4-chlorophenyl)acetyl]-3-methylpiperazin-1-yl]methyl]phenyl]acetic acid
CID 73306092
1-(4-acetylpiperidin-1-yl)-2-(4-chlorophenyl)ethanone
CID 110477076
2-(3,4-dimethylphenyl)-1-(3-hydroxyazetidin-1-yl)ethanone
CID 63107174
2-(4-chlorophenyl)-1-(3-cyclohexylsulfonylazetidin-1-yl)ethanone
CID 90593744
2-(4-chlorophenyl)-1-[2-(2,2-dimethylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone
CID 134071380
2-(4-chlorophenyl)-1-[2-(hydroxymethyl)morpholin-4-yl]ethanone
CID 81208288
2-(4-chlorophenyl)-1-(2,4-dimethylpiperazin-1-yl)ethanone
CID 110707760

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(2R,6S)-4-[2-(4-chlorophenyl)acetyl]-2,6-dimethylpiperazin-1-yl]sulfinyl-2-methylphenyl]acetic acid?
The IUPAC name of 2-[5-[(2R,6S)-4-[2-(4-chlorophenyl)acetyl]-2,6-dimethylpiperazin-1-yl]sulfinyl-2-methylphenyl]acetic acid (CID 71198269) is 2-[5-[(2R,6S)-4-[2-(4-chlorophenyl)acetyl]-2,6-dimethylpiperazin-1-yl]sulfinyl-2-methylphenyl]acetic acid.
What is the SMILES notation for 2-[5-[(2R,6S)-4-[2-(4-chlorophenyl)acetyl]-2,6-dimethylpiperazin-1-yl]sulfinyl-2-methylphenyl]acetic acid?
The canonical SMILES for 2-[5-[(2R,6S)-4-[2-(4-chlorophenyl)acetyl]-2,6-dimethylpiperazin-1-yl]sulfinyl-2-methylphenyl]acetic acid is Cc1ccc(S(=O)N2[C@H](C)CN(C(=O)Cc3ccc(Cl)cc3)C[C@@H]2C)cc1CC(=O)O.
What is the InChIKey of 2-[5-[(2R,6S)-4-[2-(4-chlorophenyl)acetyl]-2,6-dimethylpiperazin-1-yl]sulfinyl-2-methylphenyl]acetic acid?
The InChIKey is MFOOHAVTRZNABT-JYHFGENJSA-N. The full InChI is InChI=1S/C23H27ClN2O4S/c1-15-4-9-21(11-19(15)12-23(28)29)31(30)26-16(2)13-25(14-17(26)3)22(27)10-18-5-7-20(24)8-6-18/h4-9,11,16-17H,10,12-14H2,1-3H3,(H,28,29)/t16-,17+,31?.
What are the key properties of 2-[5-[(2R,6S)-4-[2-(4-chlorophenyl)acetyl]-2,6-dimethylpiperazin-1-yl]sulfinyl-2-methylphenyl]acetic acid?
2-[5-[(2R,6S)-4-[2-(4-chlorophenyl)acetyl]-2,6-dimethylpiperazin-1-yl]sulfinyl-2-methylphenyl]acetic acid has a molecular weight of 463.00 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(2R,6S)-4-[2-(4-chlorophenyl)acetyl]-2,6-dimethylpiperazin-1-yl]sulfinyl-2-methylphenyl]acetic acid is sourced from PubChem (CID 71198269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).