N-(2-methyl-5-nitrophenyl)-1-methylsulfonylpiperidine-4-carboxamide

C14H19N3O5S — CID 970760

IUPACN-(2-methyl-5-nitrophenyl)-1-methylsulfonylpiperidine-4-carboxamide
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)C1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C14H19N3O5S/c1-10-3-4-12(17(19)20)9-13(10)15-14(18)11-5-7-16(8-6-11)23(2,21)22/h3-4,9,11H,5-8H2,1-2H3,(H,15,18)
InChIKeyASDUTNRWQGLLOS-UHFFFAOYSA-N
MW341.39 g/mol
LogP1.51
Rot. Bonds4

About N-(2-methyl-5-nitrophenyl)-1-methylsulfonylpiperidine-4-carboxamide

N-(2-methyl-5-nitrophenyl)-1-methylsulfonylpiperidine-4-carboxamide (PubChem CID 970760) has the molecular formula C14H19N3O5S and a molecular weight of 341.39 g/mol. Its IUPAC name is N-(2-methyl-5-nitrophenyl)-1-methylsulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-(2-methyl-5-nitrophenyl)-1-methylsulfonylpiperidine-4-carboxamide
PubChem CID970760
Molecular FormulaC14H19N3O5S
Molecular Weight341.39 g/mol
Exact Mass341.10
IUPAC NameN-(2-methyl-5-nitrophenyl)-1-methylsulfonylpiperidine-4-carboxamide
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)C1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C14H19N3O5S/c1-10-3-4-12(17(19)20)9-13(10)15-14(18)11-5-7-16(8-6-11)23(2,21)22/h3-4,9,11H,5-8H2,1-2H3,(H,15,18)
InChIKeyASDUTNRWQGLLOS-UHFFFAOYSA-N
XLogP1.51
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 51.51
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

1-ethylsulfonyl-N-(2-methyl-5-nitrophenyl)piperidine-4-carboxamide
CID 2204286
N~1~-cyclopentyl-N~2~-(2-methyl-5-nitrophenyl)-N~2~-(methylsulfonyl)glycinamide
CID 2948835
1-Methanesulfonyl-piperidine-4-carboxylic acid (4-isopropyl-phenyl)-amide
CID 649629
N-(2-Methyl-5-nitro-phenyl)-2-(4-methyl-piperidin-1-yl)-acetamide
CID 783092
N-(2,4-dimethylphenyl)-1-(methylsulfonyl)piperidine-4-carboxamide
CID 1090966
N~2~-(methylsulfonyl)-N~2~-(3-nitrophenyl)-N~1~-(2-phenylethyl)glycinamide
CID 2176116
1-[2-(2-Methyl-3-nitroanilino)-2-oxoethyl]piperidine-4-carboxamide
CID 2553321
1-[2-(4-Methyl-3-nitroanilino)-2-oxoethyl]piperidine-4-carboxamide
CID 2604398
N-(4-butylphenyl)-1-(methylsulfonyl)-4-piperidinecarboxamide
CID 2956776
N-(4-ethylphenyl)-1-(methylsulfonyl)-3-piperidinecarboxamide
CID 3914324
N-(2-ethylphenyl)-1-(methylsulfonyl)-4-piperidinecarboxamide
CID 891722
1-(methylsulfonyl)-N-(3-nitrophenyl)piperidine-4-carboxamide
CID 891762

Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-5-nitrophenyl)-1-methylsulfonylpiperidine-4-carboxamide?
The IUPAC name of N-(2-methyl-5-nitrophenyl)-1-methylsulfonylpiperidine-4-carboxamide (CID 970760) is N-(2-methyl-5-nitrophenyl)-1-methylsulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-(2-methyl-5-nitrophenyl)-1-methylsulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-(2-methyl-5-nitrophenyl)-1-methylsulfonylpiperidine-4-carboxamide is Cc1ccc([N+](=O)[O-])cc1NC(=O)C1CCN(S(C)(=O)=O)CC1.
What is the InChIKey of N-(2-methyl-5-nitrophenyl)-1-methylsulfonylpiperidine-4-carboxamide?
The InChIKey is ASDUTNRWQGLLOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O5S/c1-10-3-4-12(17(19)20)9-13(10)15-14(18)11-5-7-16(8-6-11)23(2,21)22/h3-4,9,11H,5-8H2,1-2H3,(H,15,18).
What are the key properties of N-(2-methyl-5-nitrophenyl)-1-methylsulfonylpiperidine-4-carboxamide?
N-(2-methyl-5-nitrophenyl)-1-methylsulfonylpiperidine-4-carboxamide has a molecular weight of 341.39 g/mol, XLogP of 1.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-5-nitrophenyl)-1-methylsulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 970760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).