1-(4-methyl-3-nitrophenyl)sulfonylpiperidine-3-carboxylic acid

C13H16N2O6S — CID 45475685

IUPAC1-(4-methyl-3-nitrophenyl)sulfonylpiperidine-3-carboxylic acid
SMILESCc1ccc(S(=O)(=O)N2CCCC(C(=O)O)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H16N2O6S/c1-9-4-5-11(7-12(9)15(18)19)22(20,21)14-6-2-3-10(8-14)13(16)17/h4-5,7,10H,2-3,6,8H2,1H3,(H,16,17)
InChIKeyLDRPDUMZCIYZRS-UHFFFAOYSA-N
MW328.35 g/mol
LogP1.39
Rot. Bonds4

About 1-(4-methyl-3-nitrophenyl)sulfonylpiperidine-3-carboxylic acid

1-(4-methyl-3-nitrophenyl)sulfonylpiperidine-3-carboxylic acid (PubChem CID 45475685) has the molecular formula C13H16N2O6S and a molecular weight of 328.35 g/mol. Its IUPAC name is 1-(4-methyl-3-nitrophenyl)sulfonylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-methyl-3-nitrophenyl)sulfonylpiperidine-3-carboxylic acid
PubChem CID45475685
Molecular FormulaC13H16N2O6S
Molecular Weight328.35 g/mol
Exact Mass328.07
IUPAC Name1-(4-methyl-3-nitrophenyl)sulfonylpiperidine-3-carboxylic acid
SMILESCc1ccc(S(=O)(=O)N2CCCC(C(=O)O)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H16N2O6S/c1-9-4-5-11(7-12(9)15(18)19)22(20,21)14-6-2-3-10(8-14)13(16)17/h4-5,7,10H,2-3,6,8H2,1H3,(H,16,17)
InChIKeyLDRPDUMZCIYZRS-UHFFFAOYSA-N
XLogP1.39
TPSA117.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.35
LogP ≤ 51.39
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

3-methyl-1-(4-methyl-3-nitrophenyl)sulfonylpiperidine
CID 3325668
1-(4-methyl-3-nitrophenyl)sulfonylpiperidin-3-amine;hydrochloride
CID 119959764
[1-(4-methyl-3-nitrophenyl)sulfonylpiperidin-3-yl]methanol
CID 3325667
(3S)-1-(4-cyano-3-methylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 106831558
(3R)-1-(3-methylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 42257645
1-[3-methyl-4-(methylsulfamoyl)phenyl]sulfonylpiperidine-3-carboxylic acid
CID 120660318
(9aS)-2-(4-methyl-3-nitrophenyl)sulfonyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 124741828
1-(3-fluoro-4-nitrophenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 82846589
1-(4-methyl-3-nitrophenyl)sulfonylpiperidine-2-carboxamide
CID 42912980
1-(5-chloro-4-nitrothiophen-2-yl)sulfonylpiperidine-3-carboxylic acid
CID 80736027
1-(4-sulfamoylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 23607546
(2S)-N,N-dimethyl-1-(4-methyl-3-nitrophenyl)sulfonylpyrrolidine-2-carboxamide
CID 40882604

Frequently Asked Questions

What is the IUPAC name of 1-(4-methyl-3-nitrophenyl)sulfonylpiperidine-3-carboxylic acid?
The IUPAC name of 1-(4-methyl-3-nitrophenyl)sulfonylpiperidine-3-carboxylic acid (CID 45475685) is 1-(4-methyl-3-nitrophenyl)sulfonylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-(4-methyl-3-nitrophenyl)sulfonylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-(4-methyl-3-nitrophenyl)sulfonylpiperidine-3-carboxylic acid is Cc1ccc(S(=O)(=O)N2CCCC(C(=O)O)C2)cc1[N+](=O)[O-].
What is the InChIKey of 1-(4-methyl-3-nitrophenyl)sulfonylpiperidine-3-carboxylic acid?
The InChIKey is LDRPDUMZCIYZRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O6S/c1-9-4-5-11(7-12(9)15(18)19)22(20,21)14-6-2-3-10(8-14)13(16)17/h4-5,7,10H,2-3,6,8H2,1H3,(H,16,17).
What are the key properties of 1-(4-methyl-3-nitrophenyl)sulfonylpiperidine-3-carboxylic acid?
1-(4-methyl-3-nitrophenyl)sulfonylpiperidine-3-carboxylic acid has a molecular weight of 328.35 g/mol, XLogP of 1.39, 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-3-carboxylic acid is sourced from PubChem (CID 45475685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).