(3R)-3-[4-(benzenesulfonyl)piperazin-1-yl]-1-(4-chloro-2-methoxy-5-methylphenyl)pyrrolidine-2,5-dione

C22H24ClN3O5S — CID 2419259

IUPAC(3R)-3-[4-(benzenesulfonyl)piperazin-1-yl]-1-(4-chloro-2-methoxy-5-methylphenyl)pyrrolidine-2,5-dione
SMILESCOc1cc(Cl)c(C)cc1N1C(=O)C[C@@H](N2CCN(S(=O)(=O)c3ccccc3)CC2)C1=O
InChIInChI=1S/C22H24ClN3O5S/c1-15-12-18(20(31-2)13-17(15)23)26-21(27)14-19(22(26)28)24-8-10-25(11-9-24)32(29,30)16-6-4-3-5-7-16/h3-7,12-13,19H,8-11,14H2,1-2H3/t19-/m1/s1
InChIKeyZKLIUHJGSYMZEA-LJQANCHMSA-N
MW477.97 g/mol
LogP2.30
Rot. Bonds5

About (3R)-3-[4-(benzenesulfonyl)piperazin-1-yl]-1-(4-chloro-2-methoxy-5-methylphenyl)pyrrolidine-2,5-dione

(3R)-3-[4-(benzenesulfonyl)piperazin-1-yl]-1-(4-chloro-2-methoxy-5-methylphenyl)pyrrolidine-2,5-dione (PubChem CID 2419259) has the molecular formula C22H24ClN3O5S and a molecular weight of 477.97 g/mol. Its IUPAC name is (3R)-3-[4-(benzenesulfonyl)piperazin-1-yl]-1-(4-chloro-2-methoxy-5-methylphenyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3R)-3-[4-(benzenesulfonyl)piperazin-1-yl]-1-(4-chloro-2-methoxy-5-methylphenyl)pyrrolidine-2,5-dione
PubChem CID2419259
Molecular FormulaC22H24ClN3O5S
Molecular Weight477.97 g/mol
Exact Mass477.11
IUPAC Name(3R)-3-[4-(benzenesulfonyl)piperazin-1-yl]-1-(4-chloro-2-methoxy-5-methylphenyl)pyrrolidine-2,5-dione
SMILESCOc1cc(Cl)c(C)cc1N1C(=O)C[C@@H](N2CCN(S(=O)(=O)c3ccccc3)CC2)C1=O
InChIInChI=1S/C22H24ClN3O5S/c1-15-12-18(20(31-2)13-17(15)23)26-21(27)14-19(22(26)28)24-8-10-25(11-9-24)32(29,30)16-6-4-3-5-7-16/h3-7,12-13,19H,8-11,14H2,1-2H3/t19-/m1/s1
InChIKeyZKLIUHJGSYMZEA-LJQANCHMSA-N
XLogP2.30
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.97
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3S)-1-(4-chloro-2-methoxy-5-methylphenyl)-3-(4-phenylpiperazin-1-yl)pyrrolidine-2,5-dione
CID 7920491
1-(benzenesulfonyl)-4-(4-chloro-2-methoxy-5-methylphenyl)piperazine
CID 113080654
1-(4-chloro-2-methoxy-5-methylphenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)pyrrolidine-2,5-dione
CID 17483005
(3R)-3-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-1-(2,4-dimethylphenyl)pyrrolidine-2,5-dione
CID 2107813
(3S)-3-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-1-(2-methylphenyl)pyrrolidine-2,5-dione
CID 2095768
(3S)-1-(2,4-dimethoxyphenyl)-3-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrrolidine-2,5-dione
CID 98395197
1-(4-chloro-2-methoxy-5-methylphenyl)-4-(2-methylphenyl)sulfonylpiperazine
CID 113080661
(3R)-3-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
CID 2492278
(3S)-1-(4-chloro-2-methoxy-5-methylphenyl)-3-(4-phenylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 7920490
(3R)-1-(3,4-dichlorophenyl)-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]pyrrolidine-2,5-dione
CID 2085480
(3R)-3-[4-(2-methoxyphenyl)piperazin-1-yl]-1-(2-methylphenyl)pyrrolidine-2,5-dione
CID 2126419
(3R)-3-[4-(2-chlorophenyl)piperazin-1-yl]-1-(2-methylphenyl)pyrrolidine-2,5-dione
CID 2085222

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[4-(benzenesulfonyl)piperazin-1-yl]-1-(4-chloro-2-methoxy-5-methylphenyl)pyrrolidine-2,5-dione?
The IUPAC name of (3R)-3-[4-(benzenesulfonyl)piperazin-1-yl]-1-(4-chloro-2-methoxy-5-methylphenyl)pyrrolidine-2,5-dione (CID 2419259) is (3R)-3-[4-(benzenesulfonyl)piperazin-1-yl]-1-(4-chloro-2-methoxy-5-methylphenyl)pyrrolidine-2,5-dione.
What is the SMILES notation for (3R)-3-[4-(benzenesulfonyl)piperazin-1-yl]-1-(4-chloro-2-methoxy-5-methylphenyl)pyrrolidine-2,5-dione?
The canonical SMILES for (3R)-3-[4-(benzenesulfonyl)piperazin-1-yl]-1-(4-chloro-2-methoxy-5-methylphenyl)pyrrolidine-2,5-dione is COc1cc(Cl)c(C)cc1N1C(=O)C[C@@H](N2CCN(S(=O)(=O)c3ccccc3)CC2)C1=O.
What is the InChIKey of (3R)-3-[4-(benzenesulfonyl)piperazin-1-yl]-1-(4-chloro-2-methoxy-5-methylphenyl)pyrrolidine-2,5-dione?
The InChIKey is ZKLIUHJGSYMZEA-LJQANCHMSA-N. The full InChI is InChI=1S/C22H24ClN3O5S/c1-15-12-18(20(31-2)13-17(15)23)26-21(27)14-19(22(26)28)24-8-10-25(11-9-24)32(29,30)16-6-4-3-5-7-16/h3-7,12-13,19H,8-11,14H2,1-2H3/t19-/m1/s1.
What are the key properties of (3R)-3-[4-(benzenesulfonyl)piperazin-1-yl]-1-(4-chloro-2-methoxy-5-methylphenyl)pyrrolidine-2,5-dione?
(3R)-3-[4-(benzenesulfonyl)piperazin-1-yl]-1-(4-chloro-2-methoxy-5-methylphenyl)pyrrolidine-2,5-dione has a molecular weight of 477.97 g/mol, XLogP of 2.30, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[4-(benzenesulfonyl)piperazin-1-yl]-1-(4-chloro-2-methoxy-5-methylphenyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 2419259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).