1-(2-cyano-3-nitrophenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid

C14H15N3O6S — CID 122105869

IUPAC1-(2-cyano-3-nitrophenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(S(=O)(=O)c2cccc([N+](=O)[O-])c2C#N)C1
InChIInChI=1S/C14H15N3O6S/c1-9-5-10(14(18)19)8-16(7-9)24(22,23)13-4-2-3-12(17(20)21)11(13)6-15/h2-4,9-10H,5,7-8H2,1H3,(H,18,19)
InChIKeyQGQYUNBSDVCRHI-UHFFFAOYSA-N
MW353.36 g/mol
LogP1.20
Rot. Bonds4

About 1-(2-cyano-3-nitrophenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid

1-(2-cyano-3-nitrophenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid (PubChem CID 122105869) has the molecular formula C14H15N3O6S and a molecular weight of 353.36 g/mol. Its IUPAC name is 1-(2-cyano-3-nitrophenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-cyano-3-nitrophenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
PubChem CID122105869
Molecular FormulaC14H15N3O6S
Molecular Weight353.36 g/mol
Exact Mass353.07
IUPAC Name1-(2-cyano-3-nitrophenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(S(=O)(=O)c2cccc([N+](=O)[O-])c2C#N)C1
InChIInChI=1S/C14H15N3O6S/c1-9-5-10(14(18)19)8-16(7-9)24(22,23)13-4-2-3-12(17(20)21)11(13)6-15/h2-4,9-10H,5,7-8H2,1H3,(H,18,19)
InChIKeyQGQYUNBSDVCRHI-UHFFFAOYSA-N
XLogP1.20
TPSA141.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.36
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(3-bromo-2-cyanophenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122106120
1-(2-cyano-3-methylphenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122105806
5-methyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-3-carboxylic acid
CID 122105473
5-methyl-1-[(2-nitrophenyl)methylsulfonyl]piperidine-3-carboxylic acid
CID 122105895
1-(5-chloro-2-fluoro-4-nitrophenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122106129
1-(4-methoxy-3-nitrophenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122105513
1-(2-chloro-5-cyanophenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122106021
1-(2-chloro-6-nitrophenyl)sulfonyl-3,5-dimethylpiperidine
CID 47952659
1-(2,6-difluorophenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122105581
1-(4-cyano-2,6-difluorophenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122105867
5-methyl-1-(2-methyl-5-methylsulfonylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 122105633
5-methyl-1-[[2-(trifluoromethyl)-3-pyridinyl]sulfonyl]piperidine-3-carboxylic acid
CID 122106210

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyano-3-nitrophenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-(2-cyano-3-nitrophenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid (CID 122105869) is 1-(2-cyano-3-nitrophenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-(2-cyano-3-nitrophenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-(2-cyano-3-nitrophenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid is CC1CC(C(=O)O)CN(S(=O)(=O)c2cccc([N+](=O)[O-])c2C#N)C1.
What is the InChIKey of 1-(2-cyano-3-nitrophenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid?
The InChIKey is QGQYUNBSDVCRHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O6S/c1-9-5-10(14(18)19)8-16(7-9)24(22,23)13-4-2-3-12(17(20)21)11(13)6-15/h2-4,9-10H,5,7-8H2,1H3,(H,18,19).
What are the key properties of 1-(2-cyano-3-nitrophenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid?
1-(2-cyano-3-nitrophenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid has a molecular weight of 353.36 g/mol, XLogP of 1.20, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyano-3-nitrophenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122105869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).