4-methylsulfanyl-3-nitro-N-[2-(piperidine-1-carbonyl)phenyl]benzamide

C20H21N3O4S — CID 26905323

IUPAC4-methylsulfanyl-3-nitro-N-[2-(piperidine-1-carbonyl)phenyl]benzamide
SMILESCSc1ccc(C(=O)Nc2ccccc2C(=O)N2CCCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H21N3O4S/c1-28-18-10-9-14(13-17(18)23(26)27)19(24)21-16-8-4-3-7-15(16)20(25)22-11-5-2-6-12-22/h3-4,7-10,13H,2,5-6,11-12H2,1H3,(H,21,24)
InChIKeyLRMSJSJYIOYWFE-UHFFFAOYSA-N
MW399.47 g/mol
LogP4.20
Rot. Bonds5

About 4-methylsulfanyl-3-nitro-N-[2-(piperidine-1-carbonyl)phenyl]benzamide

4-methylsulfanyl-3-nitro-N-[2-(piperidine-1-carbonyl)phenyl]benzamide (PubChem CID 26905323) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is 4-methylsulfanyl-3-nitro-N-[2-(piperidine-1-carbonyl)phenyl]benzamide.

Molecular Properties

Compound Name4-methylsulfanyl-3-nitro-N-[2-(piperidine-1-carbonyl)phenyl]benzamide
PubChem CID26905323
Molecular FormulaC20H21N3O4S
Molecular Weight399.47 g/mol
Exact Mass399.13
IUPAC Name4-methylsulfanyl-3-nitro-N-[2-(piperidine-1-carbonyl)phenyl]benzamide
SMILESCSc1ccc(C(=O)Nc2ccccc2C(=O)N2CCCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H21N3O4S/c1-28-18-10-9-14(13-17(18)23(26)27)19(24)21-16-8-4-3-7-15(16)20(25)22-11-5-2-6-12-22/h3-4,7-10,13H,2,5-6,11-12H2,1H3,(H,21,24)
InChIKeyLRMSJSJYIOYWFE-UHFFFAOYSA-N
XLogP4.20
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 54.20
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'}

Analyze 4-methylsulfanyl-3-nitro-N-[2-(piperidine-1-carbonyl)phenyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-nitro-N-[2-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 4932409
1-N,4-N-bis[2-(azepane-1-carbonyl)phenyl]benzene-1,4-dicarboxamide
CID 4938376
4-chloro-N-[2-(morpholine-4-carbonyl)phenyl]-3-nitrobenzamide
CID 4933099
N-[2-(azocane-1-carbonyl)phenyl]-3-methylbenzamide
CID 99140359
N-[2-(difluoromethoxy)phenyl]-4-methylsulfanyl-3-nitrobenzamide
CID 2671084
ethyl 4-[2-[(3-methyl-4-nitrobenzoyl)amino]benzoyl]piperazine-1-carboxylate
CID 17311598
4-methyl-3-nitro-N-[2-(3-phenylpyrrolidine-1-carbonyl)phenyl]benzamide
CID 43903885
4-(azepan-1-yl)-N-(2-carbamoylphenyl)-3-nitrobenzamide
CID 27687727
N-[2-(methylcarbamoyl)phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 34752127
ethyl 3-nitro-5-[[2-(piperidine-1-carbonyl)phenyl]carbamoyl]benzoate
CID 18286678
(4-methylsulfanyl-3-nitrophenyl)-[2-[4-(thiophene-2-carbonyl)piperazine-1-carbonyl]phenyl]methanone
CID 32905063
4-piperidin-1-yl-N-[2-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 21367427

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-3-nitro-N-[2-(piperidine-1-carbonyl)phenyl]benzamide?
The IUPAC name of 4-methylsulfanyl-3-nitro-N-[2-(piperidine-1-carbonyl)phenyl]benzamide (CID 26905323) is 4-methylsulfanyl-3-nitro-N-[2-(piperidine-1-carbonyl)phenyl]benzamide.
What is the SMILES notation for 4-methylsulfanyl-3-nitro-N-[2-(piperidine-1-carbonyl)phenyl]benzamide?
The canonical SMILES for 4-methylsulfanyl-3-nitro-N-[2-(piperidine-1-carbonyl)phenyl]benzamide is CSc1ccc(C(=O)Nc2ccccc2C(=O)N2CCCCC2)cc1[N+](=O)[O-].
What is the InChIKey of 4-methylsulfanyl-3-nitro-N-[2-(piperidine-1-carbonyl)phenyl]benzamide?
The InChIKey is LRMSJSJYIOYWFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4S/c1-28-18-10-9-14(13-17(18)23(26)27)19(24)21-16-8-4-3-7-15(16)20(25)22-11-5-2-6-12-22/h3-4,7-10,13H,2,5-6,11-12H2,1H3,(H,21,24).
What are the key properties of 4-methylsulfanyl-3-nitro-N-[2-(piperidine-1-carbonyl)phenyl]benzamide?
4-methylsulfanyl-3-nitro-N-[2-(piperidine-1-carbonyl)phenyl]benzamide has a molecular weight of 399.47 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-3-nitro-N-[2-(piperidine-1-carbonyl)phenyl]benzamide is sourced from PubChem (CID 26905323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).