1-(5-chloro-2-fluoro-4-nitrophenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid

C13H14ClFN2O6S — CID 122106129

IUPAC1-(5-chloro-2-fluoro-4-nitrophenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(S(=O)(=O)c2cc(Cl)c([N+](=O)[O-])cc2F)C1
InChIInChI=1S/C13H14ClFN2O6S/c1-7-2-8(13(18)19)6-16(5-7)24(22,23)12-3-9(14)11(17(20)21)4-10(12)15/h3-4,7-8H,2,5-6H2,1H3,(H,18,19)
InChIKeyUGWDFVNLILSBNE-UHFFFAOYSA-N
MW380.78 g/mol
LogP2.12
Rot. Bonds4

About 1-(5-chloro-2-fluoro-4-nitrophenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid

1-(5-chloro-2-fluoro-4-nitrophenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid (PubChem CID 122106129) has the molecular formula C13H14ClFN2O6S and a molecular weight of 380.78 g/mol. Its IUPAC name is 1-(5-chloro-2-fluoro-4-nitrophenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(5-chloro-2-fluoro-4-nitrophenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
PubChem CID122106129
Molecular FormulaC13H14ClFN2O6S
Molecular Weight380.78 g/mol
Exact Mass380.02
IUPAC Name1-(5-chloro-2-fluoro-4-nitrophenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(S(=O)(=O)c2cc(Cl)c([N+](=O)[O-])cc2F)C1
InChIInChI=1S/C13H14ClFN2O6S/c1-7-2-8(13(18)19)6-16(5-7)24(22,23)12-3-9(14)11(17(20)21)4-10(12)15/h3-4,7-8H,2,5-6H2,1H3,(H,18,19)
InChIKeyUGWDFVNLILSBNE-UHFFFAOYSA-N
XLogP2.12
TPSA117.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.78
LogP ≤ 52.12
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

1-(2-fluoro-4-methylphenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122105615
1-(2,5-dichlorophenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122105488
5-methyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-3-carboxylic acid
CID 122105473
1-(2-cyano-3-nitrophenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122105869
1-(4-methoxy-3-nitrophenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122105513
5-methyl-1-(3,4,5-trifluorophenyl)sulfonylpiperidine-3-carboxylic acid
CID 122105614
1-(2,4-difluoro-5-nitrophenyl)sulfonylpyrrolidine-3,4-diol
CID 106672318
1-(2-bromo-5-fluorophenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122105860
1-(2,6-difluorophenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122105581
5-methyl-1-[(2-nitrophenyl)methylsulfonyl]piperidine-3-carboxylic acid
CID 122105895
1-(2-chloro-5-cyanophenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122106021
1-(4-fluoro-2,6-dimethylphenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122106094

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-fluoro-4-nitrophenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-(5-chloro-2-fluoro-4-nitrophenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid (CID 122106129) is 1-(5-chloro-2-fluoro-4-nitrophenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-(5-chloro-2-fluoro-4-nitrophenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-(5-chloro-2-fluoro-4-nitrophenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid is CC1CC(C(=O)O)CN(S(=O)(=O)c2cc(Cl)c([N+](=O)[O-])cc2F)C1.
What is the InChIKey of 1-(5-chloro-2-fluoro-4-nitrophenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid?
The InChIKey is UGWDFVNLILSBNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClFN2O6S/c1-7-2-8(13(18)19)6-16(5-7)24(22,23)12-3-9(14)11(17(20)21)4-10(12)15/h3-4,7-8H,2,5-6H2,1H3,(H,18,19).
What are the key properties of 1-(5-chloro-2-fluoro-4-nitrophenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid?
1-(5-chloro-2-fluoro-4-nitrophenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid has a molecular weight of 380.78 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-fluoro-4-nitrophenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122106129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).