3-[4-(benzenesulfonyl)piperazin-1-yl]-1-(4-nitrophenyl)pyrrolidine-2,5-dione

C20H20N4O6S — CID 6610561

IUPAC3-[4-(benzenesulfonyl)piperazin-1-yl]-1-(4-nitrophenyl)pyrrolidine-2,5-dione
SMILESO=C1CC(N2CCN(S(=O)(=O)c3ccccc3)CC2)C(=O)N1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H20N4O6S/c25-19-14-18(20(26)23(19)15-6-8-16(9-7-15)24(27)28)21-10-12-22(13-11-21)31(29,30)17-4-2-1-3-5-17/h1-9,18H,10-14H2
InChIKeyMUHPUZUURNVVMJ-UHFFFAOYSA-N
MW444.47 g/mol
LogP1.23
Rot. Bonds5

About 3-[4-(benzenesulfonyl)piperazin-1-yl]-1-(4-nitrophenyl)pyrrolidine-2,5-dione

3-[4-(benzenesulfonyl)piperazin-1-yl]-1-(4-nitrophenyl)pyrrolidine-2,5-dione (PubChem CID 6610561) has the molecular formula C20H20N4O6S and a molecular weight of 444.47 g/mol. Its IUPAC name is 3-[4-(benzenesulfonyl)piperazin-1-yl]-1-(4-nitrophenyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-[4-(benzenesulfonyl)piperazin-1-yl]-1-(4-nitrophenyl)pyrrolidine-2,5-dione
PubChem CID6610561
Molecular FormulaC20H20N4O6S
Molecular Weight444.47 g/mol
Exact Mass444.11
IUPAC Name3-[4-(benzenesulfonyl)piperazin-1-yl]-1-(4-nitrophenyl)pyrrolidine-2,5-dione
SMILESO=C1CC(N2CCN(S(=O)(=O)c3ccccc3)CC2)C(=O)N1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H20N4O6S/c25-19-14-18(20(26)23(19)15-6-8-16(9-7-15)24(27)28)21-10-12-22(13-11-21)31(29,30)17-4-2-1-3-5-17/h1-9,18H,10-14H2
InChIKeyMUHPUZUURNVVMJ-UHFFFAOYSA-N
XLogP1.23
TPSA121.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.47
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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

(3R)-1-(4-nitrophenyl)-3-piperidin-1-ylpyrrolidine-2,5-dione
CID 7310610
1-[(3R)-1-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylic acid
CID 27518764
1-(4-chlorophenyl)-3-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)pyrrolidine-2,5-dione
CID 5236758
(3R)-3-(4-benzhydrylpiperazin-1-yl)-1-(4-morpholin-4-ylsulfonylphenyl)pyrrolidine-2,5-dione
CID 98124634
(3R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(4-nitrophenyl)pyrrolidine-2,5-dione
CID 7279287
(3R)-3-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
CID 2492278
(3R)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-(4-nitrophenyl)pyrrolidine-2,5-dione
CID 41474906
(3S)-1-(3,5-dichlorophenyl)-3-[4-(4-nitrophenyl)piperazin-1-yl]pyrrolidine-2,5-dione
CID 7083208
(3R)-1-(3,4-dichlorophenyl)-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]pyrrolidine-2,5-dione
CID 2085480
1-(4-ethoxyphenyl)-3-[4-(4-nitrophenyl)piperazin-1-yl]pyrrolidine-2,5-dione
CID 2833561
(3S)-3-(N-methylanilino)-1-(4-nitrophenyl)pyrrolidine-2,5-dione
CID 7394441
1-(4-nitrophenyl)-3-(1-phenylethyl)pyrrolidine-2,5-dione
CID 2865818

Frequently Asked Questions

What is the IUPAC name of 3-[4-(benzenesulfonyl)piperazin-1-yl]-1-(4-nitrophenyl)pyrrolidine-2,5-dione?
The IUPAC name of 3-[4-(benzenesulfonyl)piperazin-1-yl]-1-(4-nitrophenyl)pyrrolidine-2,5-dione (CID 6610561) is 3-[4-(benzenesulfonyl)piperazin-1-yl]-1-(4-nitrophenyl)pyrrolidine-2,5-dione.
What is the SMILES notation for 3-[4-(benzenesulfonyl)piperazin-1-yl]-1-(4-nitrophenyl)pyrrolidine-2,5-dione?
The canonical SMILES for 3-[4-(benzenesulfonyl)piperazin-1-yl]-1-(4-nitrophenyl)pyrrolidine-2,5-dione is O=C1CC(N2CCN(S(=O)(=O)c3ccccc3)CC2)C(=O)N1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-[4-(benzenesulfonyl)piperazin-1-yl]-1-(4-nitrophenyl)pyrrolidine-2,5-dione?
The InChIKey is MUHPUZUURNVVMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O6S/c25-19-14-18(20(26)23(19)15-6-8-16(9-7-15)24(27)28)21-10-12-22(13-11-21)31(29,30)17-4-2-1-3-5-17/h1-9,18H,10-14H2.
What are the key properties of 3-[4-(benzenesulfonyl)piperazin-1-yl]-1-(4-nitrophenyl)pyrrolidine-2,5-dione?
3-[4-(benzenesulfonyl)piperazin-1-yl]-1-(4-nitrophenyl)pyrrolidine-2,5-dione has a molecular weight of 444.47 g/mol, XLogP of 1.23, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(benzenesulfonyl)piperazin-1-yl]-1-(4-nitrophenyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 6610561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).