N-(2,4-dichlorophenyl)-1-(4-methylsulfanyl-3-nitrobenzoyl)piperidine-2-carboxamide

C20H19Cl2N3O4S — CID 112822333

IUPACN-(2,4-dichlorophenyl)-1-(4-methylsulfanyl-3-nitrobenzoyl)piperidine-2-carboxamide
SMILESCSc1ccc(C(=O)N2CCCCC2C(=O)Nc2ccc(Cl)cc2Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C20H19Cl2N3O4S/c1-30-18-8-5-12(10-17(18)25(28)29)20(27)24-9-3-2-4-16(24)19(26)23-15-7-6-13(21)11-14(15)22/h5-8,10-11,16H,2-4,9H2,1H3,(H,23,26)
InChIKeyUAYWBFQIDNTFPZ-UHFFFAOYSA-N
MW468.36 g/mol
LogP5.26
Rot. Bonds5

About N-(2,4-dichlorophenyl)-1-(4-methylsulfanyl-3-nitrobenzoyl)piperidine-2-carboxamide

N-(2,4-dichlorophenyl)-1-(4-methylsulfanyl-3-nitrobenzoyl)piperidine-2-carboxamide (PubChem CID 112822333) has the molecular formula C20H19Cl2N3O4S and a molecular weight of 468.36 g/mol. Its IUPAC name is N-(2,4-dichlorophenyl)-1-(4-methylsulfanyl-3-nitrobenzoyl)piperidine-2-carboxamide.

Molecular Properties

Compound NameN-(2,4-dichlorophenyl)-1-(4-methylsulfanyl-3-nitrobenzoyl)piperidine-2-carboxamide
PubChem CID112822333
Molecular FormulaC20H19Cl2N3O4S
Molecular Weight468.36 g/mol
Exact Mass467.05
IUPAC NameN-(2,4-dichlorophenyl)-1-(4-methylsulfanyl-3-nitrobenzoyl)piperidine-2-carboxamide
SMILESCSc1ccc(C(=O)N2CCCCC2C(=O)Nc2ccc(Cl)cc2Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C20H19Cl2N3O4S/c1-30-18-8-5-12(10-17(18)25(28)29)20(27)24-9-3-2-4-16(24)19(26)23-15-7-6-13(21)11-14(15)22/h5-8,10-11,16H,2-4,9H2,1H3,(H,23,26)
InChIKeyUAYWBFQIDNTFPZ-UHFFFAOYSA-N
XLogP5.26
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.36
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

N-(2,4-dichlorophenyl)-4-methylsulfanyl-3-nitrobenzamide
CID 4849217
N-(2,4-dichlorophenyl)-1-(2-methylpyrazole-3-carbonyl)piperidine-2-carboxamide
CID 126792477
1-(5-cyano-6-methylpyridine-2-carbonyl)-N-(2,4-dichlorophenyl)piperidine-2-carboxamide
CID 78864921
N-(2,4-dichlorophenyl)-1-(2-methylsulfonylpropanoyl)piperidine-2-carboxamide
CID 78899906
[2-(aminomethyl)pyrrolidin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone
CID 119633409
N-(2,4-dichlorophenyl)-1-(1-phenylpyrazole-4-carbonyl)piperidine-2-carboxamide
CID 78884267
(2S)-1-(3-aminopyrazine-2-carbonyl)-N-(2,4-dichlorophenyl)piperidine-2-carboxamide
CID 99607470
1-(3-aminopropanoyl)-N-(2,4-dichlorophenyl)piperidine-2-carboxamide;hydrochloride
CID 119293641
1-(2-aminopentanoyl)-N-(2,4-dichlorophenyl)piperidine-2-carboxamide;hydrochloride
CID 119293647
N-(2,4-dichlorophenyl)-1-(6-oxo-1H-pyridazine-3-carbonyl)piperidine-2-carboxamide
CID 87017517
N-(2,4-dichlorophenyl)-1-(4-nitrobenzoyl)piperidine-4-carboxamide
CID 126058566
N-(2,4-dichlorophenyl)-1-[3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoyl]piperidine-2-carboxamide
CID 167899691

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dichlorophenyl)-1-(4-methylsulfanyl-3-nitrobenzoyl)piperidine-2-carboxamide?
The IUPAC name of N-(2,4-dichlorophenyl)-1-(4-methylsulfanyl-3-nitrobenzoyl)piperidine-2-carboxamide (CID 112822333) is N-(2,4-dichlorophenyl)-1-(4-methylsulfanyl-3-nitrobenzoyl)piperidine-2-carboxamide.
What is the SMILES notation for N-(2,4-dichlorophenyl)-1-(4-methylsulfanyl-3-nitrobenzoyl)piperidine-2-carboxamide?
The canonical SMILES for N-(2,4-dichlorophenyl)-1-(4-methylsulfanyl-3-nitrobenzoyl)piperidine-2-carboxamide is CSc1ccc(C(=O)N2CCCCC2C(=O)Nc2ccc(Cl)cc2Cl)cc1[N+](=O)[O-].
What is the InChIKey of N-(2,4-dichlorophenyl)-1-(4-methylsulfanyl-3-nitrobenzoyl)piperidine-2-carboxamide?
The InChIKey is UAYWBFQIDNTFPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2N3O4S/c1-30-18-8-5-12(10-17(18)25(28)29)20(27)24-9-3-2-4-16(24)19(26)23-15-7-6-13(21)11-14(15)22/h5-8,10-11,16H,2-4,9H2,1H3,(H,23,26).
What are the key properties of N-(2,4-dichlorophenyl)-1-(4-methylsulfanyl-3-nitrobenzoyl)piperidine-2-carboxamide?
N-(2,4-dichlorophenyl)-1-(4-methylsulfanyl-3-nitrobenzoyl)piperidine-2-carboxamide has a molecular weight of 468.36 g/mol, XLogP of 5.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dichlorophenyl)-1-(4-methylsulfanyl-3-nitrobenzoyl)piperidine-2-carboxamide is sourced from PubChem (CID 112822333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).