1-(2-butan-2-ylphenyl)-4-[4-(3-nitrophenyl)sulfonylpiperazine-1-carbonyl]pyrrolidin-2-one

C25H30N4O6S — CID 25163245

IUPAC1-(2-butan-2-ylphenyl)-4-[4-(3-nitrophenyl)sulfonylpiperazine-1-carbonyl]pyrrolidin-2-one
SMILESCCC(C)c1ccccc1N1CC(C(=O)N2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)CC1=O
InChIInChI=1S/C25H30N4O6S/c1-3-18(2)22-9-4-5-10-23(22)28-17-19(15-24(28)30)25(31)26-11-13-27(14-12-26)36(34,35)21-8-6-7-20(16-21)29(32)33/h4-10,16,18-19H,3,11-15,17H2,1-2H3
InChIKeyKVQMVRLBTFVAMP-UHFFFAOYSA-N
MW514.60 g/mol
LogP2.99
Rot. Bonds7

About 1-(2-butan-2-ylphenyl)-4-[4-(3-nitrophenyl)sulfonylpiperazine-1-carbonyl]pyrrolidin-2-one

1-(2-butan-2-ylphenyl)-4-[4-(3-nitrophenyl)sulfonylpiperazine-1-carbonyl]pyrrolidin-2-one (PubChem CID 25163245) has the molecular formula C25H30N4O6S and a molecular weight of 514.60 g/mol. Its IUPAC name is 1-(2-butan-2-ylphenyl)-4-[4-(3-nitrophenyl)sulfonylpiperazine-1-carbonyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-(2-butan-2-ylphenyl)-4-[4-(3-nitrophenyl)sulfonylpiperazine-1-carbonyl]pyrrolidin-2-one
PubChem CID25163245
Molecular FormulaC25H30N4O6S
Molecular Weight514.60 g/mol
Exact Mass514.19
IUPAC Name1-(2-butan-2-ylphenyl)-4-[4-(3-nitrophenyl)sulfonylpiperazine-1-carbonyl]pyrrolidin-2-one
SMILESCCC(C)c1ccccc1N1CC(C(=O)N2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)CC1=O
InChIInChI=1S/C25H30N4O6S/c1-3-18(2)22-9-4-5-10-23(22)28-17-19(15-24(28)30)25(31)26-11-13-27(14-12-26)36(34,35)21-8-6-7-20(16-21)29(32)33/h4-10,16,18-19H,3,11-15,17H2,1-2H3
InChIKeyKVQMVRLBTFVAMP-UHFFFAOYSA-N
XLogP2.99
TPSA121.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.60
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4S)-1-[2-[(2R)-butan-2-yl]phenyl]-4-[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]pyrrolidin-2-one
CID 30824632
1-(2-ethylphenyl)-4-[4-(3-fluorophenyl)sulfonylpiperazine-1-carbonyl]pyrrolidin-2-one
CID 42909140
4-(4-benzoylpiperazine-1-carbonyl)-1-(2-butan-2-ylphenyl)pyrrolidin-2-one
CID 47004549
(4R)-1-[2-[(2R)-butan-2-yl]phenyl]-4-[4-(3-methoxyphenyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 25344342
cyclobutyl-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 8924343
(3R)-1-[2-[(2R)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxylate
CID 2442336
1-(2-butan-2-ylphenyl)-4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]pyrrolidin-2-one
CID 111561327
N-[[1-[1-(2-butan-2-ylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidin-4-yl]methyl]acetamide
CID 55745618
4-[4-(benzenesulfonyl)piperazine-1-carbonyl]-1-(3-ethylphenyl)pyrrolidin-2-one
CID 42946969
4-[4-(benzenesulfonyl)piperazine-1-carbonyl]-1-propan-2-ylpyrrolidin-2-one
CID 110346217
2-ethoxy-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 55691172
N,N-dimethyl-4-(3-nitrophenyl)sulfonylpiperazine-1-carboxamide
CID 2945969

Frequently Asked Questions

What is the IUPAC name of 1-(2-butan-2-ylphenyl)-4-[4-(3-nitrophenyl)sulfonylpiperazine-1-carbonyl]pyrrolidin-2-one?
The IUPAC name of 1-(2-butan-2-ylphenyl)-4-[4-(3-nitrophenyl)sulfonylpiperazine-1-carbonyl]pyrrolidin-2-one (CID 25163245) is 1-(2-butan-2-ylphenyl)-4-[4-(3-nitrophenyl)sulfonylpiperazine-1-carbonyl]pyrrolidin-2-one.
What is the SMILES notation for 1-(2-butan-2-ylphenyl)-4-[4-(3-nitrophenyl)sulfonylpiperazine-1-carbonyl]pyrrolidin-2-one?
The canonical SMILES for 1-(2-butan-2-ylphenyl)-4-[4-(3-nitrophenyl)sulfonylpiperazine-1-carbonyl]pyrrolidin-2-one is CCC(C)c1ccccc1N1CC(C(=O)N2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)CC1=O.
What is the InChIKey of 1-(2-butan-2-ylphenyl)-4-[4-(3-nitrophenyl)sulfonylpiperazine-1-carbonyl]pyrrolidin-2-one?
The InChIKey is KVQMVRLBTFVAMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O6S/c1-3-18(2)22-9-4-5-10-23(22)28-17-19(15-24(28)30)25(31)26-11-13-27(14-12-26)36(34,35)21-8-6-7-20(16-21)29(32)33/h4-10,16,18-19H,3,11-15,17H2,1-2H3.
What are the key properties of 1-(2-butan-2-ylphenyl)-4-[4-(3-nitrophenyl)sulfonylpiperazine-1-carbonyl]pyrrolidin-2-one?
1-(2-butan-2-ylphenyl)-4-[4-(3-nitrophenyl)sulfonylpiperazine-1-carbonyl]pyrrolidin-2-one has a molecular weight of 514.60 g/mol, XLogP of 2.99, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-butan-2-ylphenyl)-4-[4-(3-nitrophenyl)sulfonylpiperazine-1-carbonyl]pyrrolidin-2-one is sourced from PubChem (CID 25163245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).