2,4-dichlorobenzamide;6-(4-pyridin-2-ylpiperazin-1-yl)pyridine-3-sulfonic acid

C21H21Cl2N5O4S — CID 87307663

IUPAC2,4-dichlorobenzamide;6-(4-pyridin-2-ylpiperazin-1-yl)pyridine-3-sulfonic acid
SMILESNC(=O)c1ccc(Cl)cc1Cl.O=S(=O)(O)c1ccc(N2CCN(c3ccccn3)CC2)nc1
InChIInChI=1S/C14H16N4O3S.C7H5Cl2NO/c19-22(20,21)12-4-5-14(16-11-12)18-9-7-17(8-10-18)13-3-1-2-6-15-13;8-4-1-2-5(7(10)11)6(9)3-4/h1-6,11H,7-10H2,(H,19,20,21);1-3H,(H2,10,11)
InChIKeyCJYASRUWADWJLT-UHFFFAOYSA-N
MW510.40 g/mol
LogP3.14
Rot. Bonds4

About 2,4-dichlorobenzamide;6-(4-pyridin-2-ylpiperazin-1-yl)pyridine-3-sulfonic acid

2,4-dichlorobenzamide;6-(4-pyridin-2-ylpiperazin-1-yl)pyridine-3-sulfonic acid (PubChem CID 87307663) has the molecular formula C21H21Cl2N5O4S and a molecular weight of 510.40 g/mol. Its IUPAC name is 2,4-dichlorobenzamide;6-(4-pyridin-2-ylpiperazin-1-yl)pyridine-3-sulfonic acid.

Molecular Properties

Compound Name2,4-dichlorobenzamide;6-(4-pyridin-2-ylpiperazin-1-yl)pyridine-3-sulfonic acid
PubChem CID87307663
Molecular FormulaC21H21Cl2N5O4S
Molecular Weight510.40 g/mol
Exact Mass509.07
IUPAC Name2,4-dichlorobenzamide;6-(4-pyridin-2-ylpiperazin-1-yl)pyridine-3-sulfonic acid
SMILESNC(=O)c1ccc(Cl)cc1Cl.O=S(=O)(O)c1ccc(N2CCN(c3ccccn3)CC2)nc1
InChIInChI=1S/C14H16N4O3S.C7H5Cl2NO/c19-22(20,21)12-4-5-14(16-11-12)18-9-7-17(8-10-18)13-3-1-2-6-15-13;8-4-1-2-5(7(10)11)6(9)3-4/h1-6,11H,7-10H2,(H,19,20,21);1-3H,(H2,10,11)
InChIKeyCJYASRUWADWJLT-UHFFFAOYSA-N
XLogP3.14
TPSA129.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.40
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-4-fluorobenzamide;6-(4-phenylpiperazin-1-yl)pyridine-3-sulfonic acid
CID 87306082
2-chloro-4-fluorobenzamide;6-pyrrolidin-1-ylpyridine-3-sulfonic acid
CID 87658965
2-chloro-4-fluorobenzamide;6-(4-methylpiperidin-1-yl)pyridine-3-sulfonic acid
CID 87659249
2,4-dichlorobenzamide;6-phenoxypyridine-3-sulfonic acid
CID 87659609
2,4-dichloro-N-[[6-(4-phenylpiperazin-1-yl)-3-pyridinyl]sulfonyl]benzamide
CID 24956235
2-chloro-5-(4-pyridin-2-ylpiperazin-1-yl)sulfonylbenzoic acid
CID 4836430
2,4-dichloro-N-[3-(4-pyridin-2-ylpiperazin-1-yl)sulfonylpropyl]benzamide
CID 42439032
(E)-3-(2,4-dichlorophenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one
CID 7974847
N'-[5-amino-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-yl]-2,4-dichlorobenzohydrazide
CID 19151703
(2-chloro-4-methylphenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 885844
(2-chloro-4-phenylphenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 68801528
4-chloro-N-[6-(4-pyridin-2-ylpiperazin-1-yl)pyridazin-3-yl]benzamide
CID 113043874

Frequently Asked Questions

What is the IUPAC name of 2,4-dichlorobenzamide;6-(4-pyridin-2-ylpiperazin-1-yl)pyridine-3-sulfonic acid?
The IUPAC name of 2,4-dichlorobenzamide;6-(4-pyridin-2-ylpiperazin-1-yl)pyridine-3-sulfonic acid (CID 87307663) is 2,4-dichlorobenzamide;6-(4-pyridin-2-ylpiperazin-1-yl)pyridine-3-sulfonic acid.
What is the SMILES notation for 2,4-dichlorobenzamide;6-(4-pyridin-2-ylpiperazin-1-yl)pyridine-3-sulfonic acid?
The canonical SMILES for 2,4-dichlorobenzamide;6-(4-pyridin-2-ylpiperazin-1-yl)pyridine-3-sulfonic acid is NC(=O)c1ccc(Cl)cc1Cl.O=S(=O)(O)c1ccc(N2CCN(c3ccccn3)CC2)nc1.
What is the InChIKey of 2,4-dichlorobenzamide;6-(4-pyridin-2-ylpiperazin-1-yl)pyridine-3-sulfonic acid?
The InChIKey is CJYASRUWADWJLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3S.C7H5Cl2NO/c19-22(20,21)12-4-5-14(16-11-12)18-9-7-17(8-10-18)13-3-1-2-6-15-13;8-4-1-2-5(7(10)11)6(9)3-4/h1-6,11H,7-10H2,(H,19,20,21);1-3H,(H2,10,11).
What are the key properties of 2,4-dichlorobenzamide;6-(4-pyridin-2-ylpiperazin-1-yl)pyridine-3-sulfonic acid?
2,4-dichlorobenzamide;6-(4-pyridin-2-ylpiperazin-1-yl)pyridine-3-sulfonic acid has a molecular weight of 510.40 g/mol, XLogP of 3.14, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichlorobenzamide;6-(4-pyridin-2-ylpiperazin-1-yl)pyridine-3-sulfonic acid is sourced from PubChem (CID 87307663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).