2-chloro-4-fluorobenzamide;6-(4-methylpiperidin-1-yl)pyridine-3-sulfonic acid

C18H21ClFN3O4S — CID 87659249

IUPAC2-chloro-4-fluorobenzamide;6-(4-methylpiperidin-1-yl)pyridine-3-sulfonic acid
SMILESCC1CCN(c2ccc(S(=O)(=O)O)cn2)CC1.NC(=O)c1ccc(F)cc1Cl
InChIInChI=1S/C11H16N2O3S.C7H5ClFNO/c1-9-4-6-13(7-5-9)11-3-2-10(8-12-11)17(14,15)16;8-6-3-4(9)1-2-5(6)7(10)11/h2-3,8-9H,4-7H2,1H3,(H,14,15,16);1-3H,(H2,10,11)
InChIKeyCSPQDMWCEWPJFZ-UHFFFAOYSA-N
MW429.90 g/mol
LogP3.14
Rot. Bonds3

About 2-chloro-4-fluorobenzamide;6-(4-methylpiperidin-1-yl)pyridine-3-sulfonic acid

2-chloro-4-fluorobenzamide;6-(4-methylpiperidin-1-yl)pyridine-3-sulfonic acid (PubChem CID 87659249) has the molecular formula C18H21ClFN3O4S and a molecular weight of 429.90 g/mol. Its IUPAC name is 2-chloro-4-fluorobenzamide;6-(4-methylpiperidin-1-yl)pyridine-3-sulfonic acid.

Molecular Properties

Compound Name2-chloro-4-fluorobenzamide;6-(4-methylpiperidin-1-yl)pyridine-3-sulfonic acid
PubChem CID87659249
Molecular FormulaC18H21ClFN3O4S
Molecular Weight429.90 g/mol
Exact Mass429.09
IUPAC Name2-chloro-4-fluorobenzamide;6-(4-methylpiperidin-1-yl)pyridine-3-sulfonic acid
SMILESCC1CCN(c2ccc(S(=O)(=O)O)cn2)CC1.NC(=O)c1ccc(F)cc1Cl
InChIInChI=1S/C11H16N2O3S.C7H5ClFNO/c1-9-4-6-13(7-5-9)11-3-2-10(8-12-11)17(14,15)16;8-6-3-4(9)1-2-5(6)7(10)11/h2-3,8-9H,4-7H2,1H3,(H,14,15,16);1-3H,(H2,10,11)
InChIKeyCSPQDMWCEWPJFZ-UHFFFAOYSA-N
XLogP3.14
TPSA113.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.90
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-fluorobenzamide;6-(4-methylpiperidin-1-yl)pyridine-3-sulfonic acid?
The IUPAC name of 2-chloro-4-fluorobenzamide;6-(4-methylpiperidin-1-yl)pyridine-3-sulfonic acid (CID 87659249) is 2-chloro-4-fluorobenzamide;6-(4-methylpiperidin-1-yl)pyridine-3-sulfonic acid.
What is the SMILES notation for 2-chloro-4-fluorobenzamide;6-(4-methylpiperidin-1-yl)pyridine-3-sulfonic acid?
The canonical SMILES for 2-chloro-4-fluorobenzamide;6-(4-methylpiperidin-1-yl)pyridine-3-sulfonic acid is CC1CCN(c2ccc(S(=O)(=O)O)cn2)CC1.NC(=O)c1ccc(F)cc1Cl.
What is the InChIKey of 2-chloro-4-fluorobenzamide;6-(4-methylpiperidin-1-yl)pyridine-3-sulfonic acid?
The InChIKey is CSPQDMWCEWPJFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3S.C7H5ClFNO/c1-9-4-6-13(7-5-9)11-3-2-10(8-12-11)17(14,15)16;8-6-3-4(9)1-2-5(6)7(10)11/h2-3,8-9H,4-7H2,1H3,(H,14,15,16);1-3H,(H2,10,11).
What are the key properties of 2-chloro-4-fluorobenzamide;6-(4-methylpiperidin-1-yl)pyridine-3-sulfonic acid?
2-chloro-4-fluorobenzamide;6-(4-methylpiperidin-1-yl)pyridine-3-sulfonic acid has a molecular weight of 429.90 g/mol, XLogP of 3.14, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-fluorobenzamide;6-(4-methylpiperidin-1-yl)pyridine-3-sulfonic acid is sourced from PubChem (CID 87659249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).