N-(2-methyl-3-nitrophenyl)-1-[(3-methylphenyl)methylsulfonyl]piperidine-4-carboxamide

C21H25N3O5S — CID 92642450

IUPACN-(2-methyl-3-nitrophenyl)-1-[(3-methylphenyl)methylsulfonyl]piperidine-4-carboxamide
SMILESCc1cccc(CS(=O)(=O)N2CCC(C(=O)Nc3cccc([N+](=O)[O-])c3C)CC2)c1
InChIInChI=1S/C21H25N3O5S/c1-15-5-3-6-17(13-15)14-30(28,29)23-11-9-18(10-12-23)21(25)22-19-7-4-8-20(16(19)2)24(26)27/h3-8,13,18H,9-12,14H2,1-2H3,(H,22,25)
InChIKeyOYCFXJZZETZVKQ-UHFFFAOYSA-N
MW431.51 g/mol
LogP3.39
Rot. Bonds6

About N-(2-methyl-3-nitrophenyl)-1-[(3-methylphenyl)methylsulfonyl]piperidine-4-carboxamide

N-(2-methyl-3-nitrophenyl)-1-[(3-methylphenyl)methylsulfonyl]piperidine-4-carboxamide (PubChem CID 92642450) has the molecular formula C21H25N3O5S and a molecular weight of 431.51 g/mol. Its IUPAC name is N-(2-methyl-3-nitrophenyl)-1-[(3-methylphenyl)methylsulfonyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(2-methyl-3-nitrophenyl)-1-[(3-methylphenyl)methylsulfonyl]piperidine-4-carboxamide
PubChem CID92642450
Molecular FormulaC21H25N3O5S
Molecular Weight431.51 g/mol
Exact Mass431.15
IUPAC NameN-(2-methyl-3-nitrophenyl)-1-[(3-methylphenyl)methylsulfonyl]piperidine-4-carboxamide
SMILESCc1cccc(CS(=O)(=O)N2CCC(C(=O)Nc3cccc([N+](=O)[O-])c3C)CC2)c1
InChIInChI=1S/C21H25N3O5S/c1-15-5-3-6-17(13-15)14-30(28,29)23-11-9-18(10-12-23)21(25)22-19-7-4-8-20(16(19)2)24(26)27/h3-8,13,18H,9-12,14H2,1-2H3,(H,22,25)
InChIKeyOYCFXJZZETZVKQ-UHFFFAOYSA-N
XLogP3.39
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 53.39
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-(3-chloro-2-methylphenyl)-1-[(3-chlorophenyl)methylsulfonyl]piperidine-4-carboxamide
CID 92642542
(3R)-1-ethylsulfonyl-N-(2-methyl-3-nitrophenyl)piperidine-3-carboxamide
CID 125145391
1-[(3-methylphenyl)methylsulfonyl]piperidine-4-carboxylic acid
CID 91671442
1-[(3-bromophenyl)methylsulfonyl]-N-(3-chloro-2-methylphenyl)piperidine-4-carboxamide
CID 43910160
methyl 3-[[1-[(3-methylphenyl)methylsulfonyl]piperidine-4-carbonyl]amino]benzoate
CID 43909281
N,N-dimethyl-1-[(3-methylphenyl)methylsulfonyl]piperidine-4-carboxamide
CID 46265543
N-(5-chloro-2-methylphenyl)-1-[(3-chlorophenyl)methylsulfonyl]piperidine-4-carboxamide
CID 92642541
1-[(3-methylphenyl)methylsulfonyl]-N-[3-(4-methylpiperazin-1-yl)propyl]piperidine-4-carboxamide
CID 99952977
1-[(4-fluorophenyl)methylsulfonyl]-N-(2-methyl-5-nitrophenyl)piperidine-4-carboxamide
CID 92642639
N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-1-[(3-methylphenyl)methylsulfonyl]piperidine-4-carboxamide
CID 28565359
1-[(3-methylphenyl)methylsulfonyl]-N-[(2-methylphenyl)-phenylmethyl]piperidine-4-carboxamide
CID 43916659
1-(4-fluorobenzoyl)-N-(2-methyl-3-nitrophenyl)piperidine-4-carboxamide
CID 17223933

Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-3-nitrophenyl)-1-[(3-methylphenyl)methylsulfonyl]piperidine-4-carboxamide?
The IUPAC name of N-(2-methyl-3-nitrophenyl)-1-[(3-methylphenyl)methylsulfonyl]piperidine-4-carboxamide (CID 92642450) is N-(2-methyl-3-nitrophenyl)-1-[(3-methylphenyl)methylsulfonyl]piperidine-4-carboxamide.
What is the SMILES notation for N-(2-methyl-3-nitrophenyl)-1-[(3-methylphenyl)methylsulfonyl]piperidine-4-carboxamide?
The canonical SMILES for N-(2-methyl-3-nitrophenyl)-1-[(3-methylphenyl)methylsulfonyl]piperidine-4-carboxamide is Cc1cccc(CS(=O)(=O)N2CCC(C(=O)Nc3cccc([N+](=O)[O-])c3C)CC2)c1.
What is the InChIKey of N-(2-methyl-3-nitrophenyl)-1-[(3-methylphenyl)methylsulfonyl]piperidine-4-carboxamide?
The InChIKey is OYCFXJZZETZVKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O5S/c1-15-5-3-6-17(13-15)14-30(28,29)23-11-9-18(10-12-23)21(25)22-19-7-4-8-20(16(19)2)24(26)27/h3-8,13,18H,9-12,14H2,1-2H3,(H,22,25).
What are the key properties of N-(2-methyl-3-nitrophenyl)-1-[(3-methylphenyl)methylsulfonyl]piperidine-4-carboxamide?
N-(2-methyl-3-nitrophenyl)-1-[(3-methylphenyl)methylsulfonyl]piperidine-4-carboxamide has a molecular weight of 431.51 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-3-nitrophenyl)-1-[(3-methylphenyl)methylsulfonyl]piperidine-4-carboxamide is sourced from PubChem (CID 92642450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).