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

C22H22ClFN4O4S — CID 87306082

IUPAC2-chloro-4-fluorobenzamide;6-(4-phenylpiperazin-1-yl)pyridine-3-sulfonic acid
SMILESNC(=O)c1ccc(F)cc1Cl.O=S(=O)(O)c1ccc(N2CCN(c3ccccc3)CC2)nc1
InChIInChI=1S/C15H17N3O3S.C7H5ClFNO/c19-22(20,21)14-6-7-15(16-12-14)18-10-8-17(9-11-18)13-4-2-1-3-5-13;8-6-3-4(9)1-2-5(6)7(10)11/h1-7,12H,8-11H2,(H,19,20,21);1-3H,(H2,10,11)
InChIKeyCDWSMMVCWUZTOX-UHFFFAOYSA-N
MW492.96 g/mol
LogP3.23
Rot. Bonds4

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

2-chloro-4-fluorobenzamide;6-(4-phenylpiperazin-1-yl)pyridine-3-sulfonic acid (PubChem CID 87306082) has the molecular formula C22H22ClFN4O4S and a molecular weight of 492.96 g/mol. Its IUPAC name is 2-chloro-4-fluorobenzamide;6-(4-phenylpiperazin-1-yl)pyridine-3-sulfonic acid.

Molecular Properties

Compound Name2-chloro-4-fluorobenzamide;6-(4-phenylpiperazin-1-yl)pyridine-3-sulfonic acid
PubChem CID87306082
Molecular FormulaC22H22ClFN4O4S
Molecular Weight492.96 g/mol
Exact Mass492.10
IUPAC Name2-chloro-4-fluorobenzamide;6-(4-phenylpiperazin-1-yl)pyridine-3-sulfonic acid
SMILESNC(=O)c1ccc(F)cc1Cl.O=S(=O)(O)c1ccc(N2CCN(c3ccccc3)CC2)nc1
InChIInChI=1S/C15H17N3O3S.C7H5ClFNO/c19-22(20,21)14-6-7-15(16-12-14)18-10-8-17(9-11-18)13-4-2-1-3-5-13;8-6-3-4(9)1-2-5(6)7(10)11/h1-7,12H,8-11H2,(H,19,20,21);1-3H,(H2,10,11)
InChIKeyCDWSMMVCWUZTOX-UHFFFAOYSA-N
XLogP3.23
TPSA116.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.96
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-phenylpiperazin-1-yl)pyridine-3-sulfonic acid?
The IUPAC name of 2-chloro-4-fluorobenzamide;6-(4-phenylpiperazin-1-yl)pyridine-3-sulfonic acid (CID 87306082) is 2-chloro-4-fluorobenzamide;6-(4-phenylpiperazin-1-yl)pyridine-3-sulfonic acid.
What is the SMILES notation for 2-chloro-4-fluorobenzamide;6-(4-phenylpiperazin-1-yl)pyridine-3-sulfonic acid?
The canonical SMILES for 2-chloro-4-fluorobenzamide;6-(4-phenylpiperazin-1-yl)pyridine-3-sulfonic acid is NC(=O)c1ccc(F)cc1Cl.O=S(=O)(O)c1ccc(N2CCN(c3ccccc3)CC2)nc1.
What is the InChIKey of 2-chloro-4-fluorobenzamide;6-(4-phenylpiperazin-1-yl)pyridine-3-sulfonic acid?
The InChIKey is CDWSMMVCWUZTOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3S.C7H5ClFNO/c19-22(20,21)14-6-7-15(16-12-14)18-10-8-17(9-11-18)13-4-2-1-3-5-13;8-6-3-4(9)1-2-5(6)7(10)11/h1-7,12H,8-11H2,(H,19,20,21);1-3H,(H2,10,11).
What are the key properties of 2-chloro-4-fluorobenzamide;6-(4-phenylpiperazin-1-yl)pyridine-3-sulfonic acid?
2-chloro-4-fluorobenzamide;6-(4-phenylpiperazin-1-yl)pyridine-3-sulfonic acid has a molecular weight of 492.96 g/mol, XLogP of 3.23, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-fluorobenzamide;6-(4-phenylpiperazin-1-yl)pyridine-3-sulfonic acid is sourced from PubChem (CID 87306082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).