1-methylsulfonyl-N-(3-nitrophenyl)piperidine-4-carboxamide

C13H17N3O5S — CID 891762

IUPAC1-methylsulfonyl-N-(3-nitrophenyl)piperidine-4-carboxamide
SMILESCS(=O)(=O)N1CCC(C(=O)Nc2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C13H17N3O5S/c1-22(20,21)15-7-5-10(6-8-15)13(17)14-11-3-2-4-12(9-11)16(18)19/h2-4,9-10H,5-8H2,1H3,(H,14,17)
InChIKeyLQVXSMIWTPFQAD-UHFFFAOYSA-N
MW327.36 g/mol
LogP1.20
Rot. Bonds4

About 1-methylsulfonyl-N-(3-nitrophenyl)piperidine-4-carboxamide

1-methylsulfonyl-N-(3-nitrophenyl)piperidine-4-carboxamide (PubChem CID 891762) has the molecular formula C13H17N3O5S and a molecular weight of 327.36 g/mol. Its IUPAC name is 1-methylsulfonyl-N-(3-nitrophenyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-methylsulfonyl-N-(3-nitrophenyl)piperidine-4-carboxamide
PubChem CID891762
Molecular FormulaC13H17N3O5S
Molecular Weight327.36 g/mol
Exact Mass327.09
IUPAC Name1-methylsulfonyl-N-(3-nitrophenyl)piperidine-4-carboxamide
SMILESCS(=O)(=O)N1CCC(C(=O)Nc2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C13H17N3O5S/c1-22(20,21)15-7-5-10(6-8-15)13(17)14-11-3-2-4-12(9-11)16(18)19/h2-4,9-10H,5-8H2,1H3,(H,14,17)
InChIKeyLQVXSMIWTPFQAD-UHFFFAOYSA-N
XLogP1.20
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.36
LogP ≤ 51.20
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'}

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Related Compounds

N-(3-fluorophenyl)-1-(methylsulfonyl)piperidine-4-carboxamide
CID 893951
1-ethylsulfonyl-N-(2-methyl-5-nitrophenyl)piperidine-4-carboxamide
CID 2204286
1-(ethylsulfonyl)-N-(3-fluorophenyl)-4-piperidinecarboxamide
CID 2953659
N-(4-fluorophenyl)-1-(methylsulfonyl)piperidine-4-carboxamide
CID 900325
N-(2,4-difluorophenyl)-1-methylsulfonylpiperidine-4-carboxamide
CID 646174
N-(2-methyl-5-nitrophenyl)-1-(methylsulfonyl)-4-piperidinecarboxamide
CID 970760
2-(4-methyl-1-piperidinyl)-N-(3-nitrophenyl)acetamide
CID 973114
N-(3-fluorophenyl)-N~2~-(methylsulfonyl)-N~2~-(3-nitrophenyl)glycinamide
CID 1309500
N~1~-[4-(acetylamino)phenyl]-N~2~-(methylsulfonyl)-N~2~-(3-nitrophenyl)glycinamide
CID 1317768
N~2~-(methylsulfonyl)-N~2~-(3-nitrophenyl)-N~1~-(2-phenylethyl)glycinamide
CID 2176116
2-(3-methylpiperidin-1-yl)-N-(3-nitrophenyl)acetamide
CID 3128746
1-(methylsulfonyl)-N-phenylpiperidine-3-carboxamide
CID 2972285

Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonyl-N-(3-nitrophenyl)piperidine-4-carboxamide?
The IUPAC name of 1-methylsulfonyl-N-(3-nitrophenyl)piperidine-4-carboxamide (CID 891762) is 1-methylsulfonyl-N-(3-nitrophenyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-methylsulfonyl-N-(3-nitrophenyl)piperidine-4-carboxamide?
The canonical SMILES for 1-methylsulfonyl-N-(3-nitrophenyl)piperidine-4-carboxamide is CS(=O)(=O)N1CCC(C(=O)Nc2cccc([N+](=O)[O-])c2)CC1.
What is the InChIKey of 1-methylsulfonyl-N-(3-nitrophenyl)piperidine-4-carboxamide?
The InChIKey is LQVXSMIWTPFQAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O5S/c1-22(20,21)15-7-5-10(6-8-15)13(17)14-11-3-2-4-12(9-11)16(18)19/h2-4,9-10H,5-8H2,1H3,(H,14,17).
What are the key properties of 1-methylsulfonyl-N-(3-nitrophenyl)piperidine-4-carboxamide?
1-methylsulfonyl-N-(3-nitrophenyl)piperidine-4-carboxamide has a molecular weight of 327.36 g/mol, XLogP of 1.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonyl-N-(3-nitrophenyl)piperidine-4-carboxamide is sourced from PubChem (CID 891762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).