1-[4-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-nitrophenyl]-3-methylpyrrolidine-2,5-dione

C21H21FN4O6S — CID 4054063

IUPAC1-[4-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-nitrophenyl]-3-methylpyrrolidine-2,5-dione
SMILESCC1CC(=O)N(c2ccc(N3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)c([N+](=O)[O-])c2)C1=O
InChIInChI=1S/C21H21FN4O6S/c1-14-12-20(27)25(21(14)28)16-4-7-18(19(13-16)26(29)30)23-8-10-24(11-9-23)33(31,32)17-5-2-15(22)3-6-17/h2-7,13-14H,8-12H2,1H3
InChIKeyIORDCAXRQVGTPN-UHFFFAOYSA-N
MW476.49 g/mol
LogP2.14
Rot. Bonds5

About 1-[4-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-nitrophenyl]-3-methylpyrrolidine-2,5-dione

1-[4-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-nitrophenyl]-3-methylpyrrolidine-2,5-dione (PubChem CID 4054063) has the molecular formula C21H21FN4O6S and a molecular weight of 476.49 g/mol. Its IUPAC name is 1-[4-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-nitrophenyl]-3-methylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[4-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-nitrophenyl]-3-methylpyrrolidine-2,5-dione
PubChem CID4054063
Molecular FormulaC21H21FN4O6S
Molecular Weight476.49 g/mol
Exact Mass476.12
IUPAC Name1-[4-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-nitrophenyl]-3-methylpyrrolidine-2,5-dione
SMILESCC1CC(=O)N(c2ccc(N3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)c([N+](=O)[O-])c2)C1=O
InChIInChI=1S/C21H21FN4O6S/c1-14-12-20(27)25(21(14)28)16-4-7-18(19(13-16)26(29)30)23-8-10-24(11-9-23)33(31,32)17-5-2-15(22)3-6-17/h2-7,13-14H,8-12H2,1H3
InChIKeyIORDCAXRQVGTPN-UHFFFAOYSA-N
XLogP2.14
TPSA121.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.49
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

1-(4-fluorophenyl)sulfonyl-4-(4-methoxy-2-nitrophenyl)piperazine
CID 2981141
1-[4-[4-(4-fluorophenyl)piperazin-1-yl]-3-nitrophenyl]pyrrolidine-2,5-dione
CID 5204139
1-(4-fluorophenyl)sulfonyl-4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazine
CID 2950180
1-(3,4-dichlorophenyl)sulfonyl-4-(4-fluoro-2-nitrophenyl)piperazine
CID 26451257
1-(4-fluoro-2-nitrophenyl)-4-(3-nitrophenyl)sulfonylpiperazine
CID 26451032
1-(4-fluoro-2-nitrophenyl)-4-(2-fluorophenyl)sulfonylpiperazine
CID 9111606
1-(4-chloro-2-nitrophenyl)-4-(4-chlorophenyl)sulfonylpiperazine
CID 2885451
1-(4-fluorophenyl)-4-(4-nitrophenyl)sulfonylpiperazine
CID 1068502
1-(4-methylphenyl)sulfonyl-4-(4-methylsulfonyl-2-nitrophenyl)piperazine
CID 18267203
2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-5-nitrobenzonitrile
CID 7922926
1-(4-fluoro-2-nitrophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 26451318
1-(4-fluorophenyl)-3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrolidine-2,5-dione
CID 3747915

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-nitrophenyl]-3-methylpyrrolidine-2,5-dione?
The IUPAC name of 1-[4-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-nitrophenyl]-3-methylpyrrolidine-2,5-dione (CID 4054063) is 1-[4-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-nitrophenyl]-3-methylpyrrolidine-2,5-dione.
What is the SMILES notation for 1-[4-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-nitrophenyl]-3-methylpyrrolidine-2,5-dione?
The canonical SMILES for 1-[4-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-nitrophenyl]-3-methylpyrrolidine-2,5-dione is CC1CC(=O)N(c2ccc(N3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)c([N+](=O)[O-])c2)C1=O.
What is the InChIKey of 1-[4-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-nitrophenyl]-3-methylpyrrolidine-2,5-dione?
The InChIKey is IORDCAXRQVGTPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O6S/c1-14-12-20(27)25(21(14)28)16-4-7-18(19(13-16)26(29)30)23-8-10-24(11-9-23)33(31,32)17-5-2-15(22)3-6-17/h2-7,13-14H,8-12H2,1H3.
What are the key properties of 1-[4-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-nitrophenyl]-3-methylpyrrolidine-2,5-dione?
1-[4-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-nitrophenyl]-3-methylpyrrolidine-2,5-dione has a molecular weight of 476.49 g/mol, XLogP of 2.14, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-nitrophenyl]-3-methylpyrrolidine-2,5-dione is sourced from PubChem (CID 4054063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).