1-(4-methyl-3-nitrophenyl)sulfonylpiperidine-4-carboxamide

C13H17N3O5S — CID 2836756

IUPAC1-(4-methyl-3-nitrophenyl)sulfonylpiperidine-4-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCC(C(N)=O)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H17N3O5S/c1-9-2-3-11(8-12(9)16(18)19)22(20,21)15-6-4-10(5-7-15)13(14)17/h2-3,8,10H,4-7H2,1H3,(H2,14,17)
InChIKeyOPEUGMORTPGRJD-UHFFFAOYSA-N
MW327.36 g/mol
LogP0.79
Rot. Bonds4

About 1-(4-methyl-3-nitrophenyl)sulfonylpiperidine-4-carboxamide

1-(4-methyl-3-nitrophenyl)sulfonylpiperidine-4-carboxamide (PubChem CID 2836756) has the molecular formula C13H17N3O5S and a molecular weight of 327.36 g/mol. Its IUPAC name is 1-(4-methyl-3-nitrophenyl)sulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-(4-methyl-3-nitrophenyl)sulfonylpiperidine-4-carboxamide
PubChem CID2836756
Molecular FormulaC13H17N3O5S
Molecular Weight327.36 g/mol
Exact Mass327.09
IUPAC Name1-(4-methyl-3-nitrophenyl)sulfonylpiperidine-4-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCC(C(N)=O)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H17N3O5S/c1-9-2-3-11(8-12(9)16(18)19)22(20,21)15-6-4-10(5-7-15)13(14)17/h2-3,8,10H,4-7H2,1H3,(H2,14,17)
InChIKeyOPEUGMORTPGRJD-UHFFFAOYSA-N
XLogP0.79
TPSA123.61 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 ≤ 50.79
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-methyl-5-piperidin-1-ylsulfonylphenyl)cyclobutanecarboxamide
CID 7695818
N-(2-{[(4-methyl-3-nitrophenyl)sulfonyl]amino}ethyl)acetamide
CID 15997409
N-Hydroxy-2-[(2-nitro-benzyl)-(toluene-4-sulfonyl)-amino]-propionamide
CID 44312316
4-Methyl-1-(4-methyl-3-nitrophenyl)sulfonylpiperidine
CID 2842628
2-Methyl-1-(4-methyl-3-nitrophenyl)sulfonylpiperidine
CID 2836761
2-(2-nitrophenyl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 1346615
1-(4-Methyl-3-nitro-benzenesulfonyl)-azepane
CID 2897084
4-methyl-N-(3-methylbutyl)-3-nitrobenzenesulfonamide
CID 2956165
Cyclohexanecarboxylic acid [1-(3-nitro-benzenesulfonyl)-piperidin-4-yl]-amide
CID 3218809
N-[(1-acetylpiperidin-4-ylidene)amino]-4-methyl-3-nitrobenzenesulfonamide
CID 4186863
N-cycloheptyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide
CID 17410717
N-Hydroxy-2-[(3-nitro-benzenesulfonyl)-(2-nitro-benzyl)-amino]-propionamide
CID 44311966

Frequently Asked Questions

What is the IUPAC name of 1-(4-methyl-3-nitrophenyl)sulfonylpiperidine-4-carboxamide?
The IUPAC name of 1-(4-methyl-3-nitrophenyl)sulfonylpiperidine-4-carboxamide (CID 2836756) is 1-(4-methyl-3-nitrophenyl)sulfonylpiperidine-4-carboxamide.
What is the SMILES notation for 1-(4-methyl-3-nitrophenyl)sulfonylpiperidine-4-carboxamide?
The canonical SMILES for 1-(4-methyl-3-nitrophenyl)sulfonylpiperidine-4-carboxamide is Cc1ccc(S(=O)(=O)N2CCC(C(N)=O)CC2)cc1[N+](=O)[O-].
What is the InChIKey of 1-(4-methyl-3-nitrophenyl)sulfonylpiperidine-4-carboxamide?
The InChIKey is OPEUGMORTPGRJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O5S/c1-9-2-3-11(8-12(9)16(18)19)22(20,21)15-6-4-10(5-7-15)13(14)17/h2-3,8,10H,4-7H2,1H3,(H2,14,17).
What are the key properties of 1-(4-methyl-3-nitrophenyl)sulfonylpiperidine-4-carboxamide?
1-(4-methyl-3-nitrophenyl)sulfonylpiperidine-4-carboxamide has a molecular weight of 327.36 g/mol, XLogP of 0.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methyl-3-nitrophenyl)sulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 2836756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).