3-(4-chloro-2-nitrobenzoyl)-1-methyl-6-(4-methylsulfanylphenyl)piperidine-2,4-dione

C20H17ClN2O5S — CID 19898214

IUPAC3-(4-chloro-2-nitrobenzoyl)-1-methyl-6-(4-methylsulfanylphenyl)piperidine-2,4-dione
SMILESCSc1ccc(C2CC(=O)C(C(=O)c3ccc(Cl)cc3[N+](=O)[O-])C(=O)N2C)cc1
InChIInChI=1S/C20H17ClN2O5S/c1-22-15(11-3-6-13(29-2)7-4-11)10-17(24)18(20(22)26)19(25)14-8-5-12(21)9-16(14)23(27)28/h3-9,15,18H,10H2,1-2H3
InChIKeyIRMRQFVLXWSACU-UHFFFAOYSA-N
MW432.89 g/mol
LogP3.94
Rot. Bonds5

About 3-(4-chloro-2-nitrobenzoyl)-1-methyl-6-(4-methylsulfanylphenyl)piperidine-2,4-dione

3-(4-chloro-2-nitrobenzoyl)-1-methyl-6-(4-methylsulfanylphenyl)piperidine-2,4-dione (PubChem CID 19898214) has the molecular formula C20H17ClN2O5S and a molecular weight of 432.89 g/mol. Its IUPAC name is 3-(4-chloro-2-nitrobenzoyl)-1-methyl-6-(4-methylsulfanylphenyl)piperidine-2,4-dione.

Molecular Properties

Compound Name3-(4-chloro-2-nitrobenzoyl)-1-methyl-6-(4-methylsulfanylphenyl)piperidine-2,4-dione
PubChem CID19898214
Molecular FormulaC20H17ClN2O5S
Molecular Weight432.89 g/mol
Exact Mass432.05
IUPAC Name3-(4-chloro-2-nitrobenzoyl)-1-methyl-6-(4-methylsulfanylphenyl)piperidine-2,4-dione
SMILESCSc1ccc(C2CC(=O)C(C(=O)c3ccc(Cl)cc3[N+](=O)[O-])C(=O)N2C)cc1
InChIInChI=1S/C20H17ClN2O5S/c1-22-15(11-3-6-13(29-2)7-4-11)10-17(24)18(20(22)26)19(25)14-8-5-12(21)9-16(14)23(27)28/h3-9,15,18H,10H2,1-2H3
InChIKeyIRMRQFVLXWSACU-UHFFFAOYSA-N
XLogP3.94
TPSA97.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.89
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-3-(2-nitrobenzoyl)-6-phenylpiperidine-2,4-dione
CID 19898217
3-(4-chloro-2-nitrobenzoyl)-1,5,5-trimethylpiperidine-2,4-dione
CID 19898156
ethyl 3-(4-chloro-2-nitrobenzoyl)-2,4-dioxo-6-phenylcyclohexane-1-carboxylate
CID 19898289
bis(4-chloro-2-nitrophenyl)methanone
CID 13462792
[4-(4-chloro-2-nitrobenzoyl)-2,5-dimethylpiperazin-1-yl]-(4-chloro-2-nitrophenyl)methanone
CID 4601301
(4-chloro-2-nitrophenyl)-(4-methylpiperazin-1-yl)methanethione
CID 13101069
2-(4-chloro-2-nitrobenzoyl)-4-(2,4-dioxocycloheptyl)cycloheptane-1,3-dione
CID 54420836
(4-chloro-2-nitrophenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
CID 106671006
(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(4-chloro-2-nitrophenyl)methanone
CID 63762424
6-chloro-2-(4-methylsulfanylphenyl)-3-nitro-2H-chromene
CID 2732972
(4-chloro-2-nitrophenyl)-piperidin-1-ylmethanone
CID 874551
ethyl 4-(4-chloro-2-nitrobenzoyl)-2-methyl-3,5-dioxobicyclo[4.1.0]heptane-2-carboxylate
CID 19372398

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-2-nitrobenzoyl)-1-methyl-6-(4-methylsulfanylphenyl)piperidine-2,4-dione?
The IUPAC name of 3-(4-chloro-2-nitrobenzoyl)-1-methyl-6-(4-methylsulfanylphenyl)piperidine-2,4-dione (CID 19898214) is 3-(4-chloro-2-nitrobenzoyl)-1-methyl-6-(4-methylsulfanylphenyl)piperidine-2,4-dione.
What is the SMILES notation for 3-(4-chloro-2-nitrobenzoyl)-1-methyl-6-(4-methylsulfanylphenyl)piperidine-2,4-dione?
The canonical SMILES for 3-(4-chloro-2-nitrobenzoyl)-1-methyl-6-(4-methylsulfanylphenyl)piperidine-2,4-dione is CSc1ccc(C2CC(=O)C(C(=O)c3ccc(Cl)cc3[N+](=O)[O-])C(=O)N2C)cc1.
What is the InChIKey of 3-(4-chloro-2-nitrobenzoyl)-1-methyl-6-(4-methylsulfanylphenyl)piperidine-2,4-dione?
The InChIKey is IRMRQFVLXWSACU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN2O5S/c1-22-15(11-3-6-13(29-2)7-4-11)10-17(24)18(20(22)26)19(25)14-8-5-12(21)9-16(14)23(27)28/h3-9,15,18H,10H2,1-2H3.
What are the key properties of 3-(4-chloro-2-nitrobenzoyl)-1-methyl-6-(4-methylsulfanylphenyl)piperidine-2,4-dione?
3-(4-chloro-2-nitrobenzoyl)-1-methyl-6-(4-methylsulfanylphenyl)piperidine-2,4-dione has a molecular weight of 432.89 g/mol, XLogP of 3.94, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-2-nitrobenzoyl)-1-methyl-6-(4-methylsulfanylphenyl)piperidine-2,4-dione is sourced from PubChem (CID 19898214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).