(3S)-3-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-1-(2-methylphenyl)pyrrolidine-2,5-dione

C21H22FN3O4S — CID 2095768

IUPAC(3S)-3-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-1-(2-methylphenyl)pyrrolidine-2,5-dione
SMILESCc1ccccc1N1C(=O)C[C@H](N2CCN(S(=O)(=O)c3cccc(F)c3)CC2)C1=O
InChIInChI=1S/C21H22FN3O4S/c1-15-5-2-3-8-18(15)25-20(26)14-19(21(25)27)23-9-11-24(12-10-23)30(28,29)17-7-4-6-16(22)13-17/h2-8,13,19H,9-12,14H2,1H3/t19-/m0/s1
InChIKeyAQTCZOIBKIPZRQ-IBGZPJMESA-N
MW431.49 g/mol
LogP1.77
Rot. Bonds4

About (3S)-3-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-1-(2-methylphenyl)pyrrolidine-2,5-dione

(3S)-3-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-1-(2-methylphenyl)pyrrolidine-2,5-dione (PubChem CID 2095768) has the molecular formula C21H22FN3O4S and a molecular weight of 431.49 g/mol. Its IUPAC name is (3S)-3-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-1-(2-methylphenyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-3-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-1-(2-methylphenyl)pyrrolidine-2,5-dione
PubChem CID2095768
Molecular FormulaC21H22FN3O4S
Molecular Weight431.49 g/mol
Exact Mass431.13
IUPAC Name(3S)-3-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-1-(2-methylphenyl)pyrrolidine-2,5-dione
SMILESCc1ccccc1N1C(=O)C[C@H](N2CCN(S(=O)(=O)c3cccc(F)c3)CC2)C1=O
InChIInChI=1S/C21H22FN3O4S/c1-15-5-2-3-8-18(15)25-20(26)14-19(21(25)27)23-9-11-24(12-10-23)30(28,29)17-7-4-6-16(22)13-17/h2-8,13,19H,9-12,14H2,1H3/t19-/m0/s1
InChIKeyAQTCZOIBKIPZRQ-IBGZPJMESA-N
XLogP1.77
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3S)-1-(2,4-difluorophenyl)-3-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)pyrrolidine-2,5-dione
CID 2620703
(3R)-3-[4-(2-chlorophenyl)piperazin-1-yl]-1-(2-methylphenyl)pyrrolidine-2,5-dione
CID 2085222
3-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-1-methylpyrrolidin-2-one
CID 91913082
(3R)-3-[4-(benzenesulfonyl)piperazin-1-yl]-1-(4-chloro-2-methoxy-5-methylphenyl)pyrrolidine-2,5-dione
CID 2419259
(3R)-3-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-1-(2,4-dimethylphenyl)pyrrolidine-2,5-dione
CID 2107813
(3S)-1-(2,6-dimethylphenyl)-3-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]pyrrolidine-2,5-dione
CID 2110216
(3S)-1-(2-methylphenyl)-3-(4-phenylpiperazin-1-yl)pyrrolidine-2,5-dione
CID 896564
(3R)-1-(2,6-dimethylphenyl)-3-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]pyrrolidine-2,5-dione
CID 2108600
1-(4-fluoro-2-methylphenyl)sulfonyl-4-(3-fluorophenyl)sulfonylpiperazine
CID 46633054
1-(2,3-dichlorophenyl)-3-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]pyrrolidine-2,5-dione
CID 3907565
(3R)-1-(2,3-dichlorophenyl)-3-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]pyrrolidine-2,5-dione
CID 2085476
(3S)-1-(2,4-dimethoxyphenyl)-3-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrrolidine-2,5-dione
CID 98395197

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-1-(2-methylphenyl)pyrrolidine-2,5-dione?
The IUPAC name of (3S)-3-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-1-(2-methylphenyl)pyrrolidine-2,5-dione (CID 2095768) is (3S)-3-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-1-(2-methylphenyl)pyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-3-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-1-(2-methylphenyl)pyrrolidine-2,5-dione?
The canonical SMILES for (3S)-3-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-1-(2-methylphenyl)pyrrolidine-2,5-dione is Cc1ccccc1N1C(=O)C[C@H](N2CCN(S(=O)(=O)c3cccc(F)c3)CC2)C1=O.
What is the InChIKey of (3S)-3-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-1-(2-methylphenyl)pyrrolidine-2,5-dione?
The InChIKey is AQTCZOIBKIPZRQ-IBGZPJMESA-N. The full InChI is InChI=1S/C21H22FN3O4S/c1-15-5-2-3-8-18(15)25-20(26)14-19(21(25)27)23-9-11-24(12-10-23)30(28,29)17-7-4-6-16(22)13-17/h2-8,13,19H,9-12,14H2,1H3/t19-/m0/s1.
What are the key properties of (3S)-3-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-1-(2-methylphenyl)pyrrolidine-2,5-dione?
(3S)-3-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-1-(2-methylphenyl)pyrrolidine-2,5-dione has a molecular weight of 431.49 g/mol, XLogP of 1.77, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-1-(2-methylphenyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 2095768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).