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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Related Compounds

2-chloro-4-fluorobenzamide;6-pyrrolidin-1-ylpyridine-3-sulfonic acid
CID 87658965
2-chloro-4-fluorobenzamide;6-(4-phenylpiperazin-1-yl)pyridine-3-sulfonic acid
CID 87306082
2,4-dichlorobenzamide;6-(4-pyridin-2-ylpiperazin-1-yl)pyridine-3-sulfonic acid
CID 87307663
sodium (2-chloro-4-fluorobenzoyl)-[[6-[4-(4-fluorophenyl)piperazin-1-yl]-3-pyridinyl]sulfonyl]azanide
CID 24956236
6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyridine-3-sulfonic acid
CID 87659829
[4-(4-fluorophenyl)piperazin-1-yl]-[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methanone
CID 109152530
2-bromo-N-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]-5-sulfamoylbenzamide
CID 55846460
2-amino-N-[6-(4-methylpiperidin-1-yl)-3-pyridinyl]acetamide
CID 39181827
(2-chloro-4-fluorophenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
CID 46628408
N-(2,5-dichlorophenyl)-6-(4-methylpiperidin-1-yl)pyridine-3-carboxamide
CID 109152595
N-(2,4-dichlorophenyl)-6-(4-methylpiperidin-1-yl)pyridine-3-carboxamide
CID 109152594
2,4-dichlorobenzamide;6-phenoxypyridine-3-sulfonic acid
CID 87659609

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).