5-methyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-3-carboxylic acid

C14H18N2O6S — CID 122105473

IUPAC5-methyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-3-carboxylic acid
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CC(C)CC(C(=O)O)C1
InChIInChI=1S/C14H18N2O6S/c1-9-5-11(14(17)18)8-15(7-9)23(21,22)13-6-12(16(19)20)4-3-10(13)2/h3-4,6,9,11H,5,7-8H2,1-2H3,(H,17,18)
InChIKeyWOOIHERRBHPYBL-UHFFFAOYSA-N
MW342.37 g/mol
LogP1.63
Rot. Bonds4

About 5-methyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-3-carboxylic acid

5-methyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-3-carboxylic acid (PubChem CID 122105473) has the molecular formula C14H18N2O6S and a molecular weight of 342.37 g/mol. Its IUPAC name is 5-methyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name5-methyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-3-carboxylic acid
PubChem CID122105473
Molecular FormulaC14H18N2O6S
Molecular Weight342.37 g/mol
Exact Mass342.09
IUPAC Name5-methyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-3-carboxylic acid
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CC(C)CC(C(=O)O)C1
InChIInChI=1S/C14H18N2O6S/c1-9-5-11(14(17)18)8-15(7-9)23(21,22)13-6-12(16(19)20)4-3-10(13)2/h3-4,6,9,11H,5,7-8H2,1-2H3,(H,17,18)
InChIKeyWOOIHERRBHPYBL-UHFFFAOYSA-N
XLogP1.63
TPSA117.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.37
LogP ≤ 51.63
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

5-methyl-1-(2-methyl-5-methylsulfonylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 122105633
2-[1-(2-methyl-5-nitrophenyl)sulfonylazetidin-3-yl]acetic acid
CID 64617624
(2S,6S)-2,6-dimethyl-4-(2-methyl-5-nitrophenyl)sulfonylmorpholine
CID 7510206
1-(3,4-dimethylphenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122105508
2-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]propanoic acid
CID 119134402
1-(2-chloro-5-nitrophenyl)sulfonyl-3,5-dimethylpiperidine
CID 43389412
1-(2-cyano-3-nitrophenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122105869
[(1R,2R)-2-methylcyclopropyl]-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 9496351
1-(5-chloro-2-fluoro-4-nitrophenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122106129
(3S)-3-methyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperazine
CID 104976463
1-(2-fluoro-4-methylphenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122105615
1-(2-cyano-3-methylphenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122105806

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-3-carboxylic acid?
The IUPAC name of 5-methyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-3-carboxylic acid (CID 122105473) is 5-methyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-3-carboxylic acid.
What is the SMILES notation for 5-methyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-3-carboxylic acid?
The canonical SMILES for 5-methyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-3-carboxylic acid is Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CC(C)CC(C(=O)O)C1.
What is the InChIKey of 5-methyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-3-carboxylic acid?
The InChIKey is WOOIHERRBHPYBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O6S/c1-9-5-11(14(17)18)8-15(7-9)23(21,22)13-6-12(16(19)20)4-3-10(13)2/h3-4,6,9,11H,5,7-8H2,1-2H3,(H,17,18).
What are the key properties of 5-methyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-3-carboxylic acid?
5-methyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-3-carboxylic acid has a molecular weight of 342.37 g/mol, XLogP of 1.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122105473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).