N-[2-[2-(6-acetyl-3-pyridinyl)ethynyl]phenyl]-2,4-dichloroquinoline-8-sulfonamide

C24H15Cl2N3O3S — CID 154949052

IUPACN-[2-[2-(6-acetyl-3-pyridinyl)ethynyl]phenyl]-2,4-dichloroquinoline-8-sulfonamide
SMILESCC(=O)c1ccc(C#Cc2ccccc2NS(=O)(=O)c2cccc3c(Cl)cc(Cl)nc23)cn1
InChIInChI=1S/C24H15Cl2N3O3S/c1-15(30)20-12-10-16(14-27-20)9-11-17-5-2-3-7-21(17)29-33(31,32)22-8-4-6-18-19(25)13-23(26)28-24(18)22/h2-8,10,12-14,29H,1H3
InChIKeyGHDFXIARBJKDEW-UHFFFAOYSA-N
MW496.38 g/mol
LogP5.34
Rot. Bonds4

About N-[2-[2-(6-acetyl-3-pyridinyl)ethynyl]phenyl]-2,4-dichloroquinoline-8-sulfonamide

N-[2-[2-(6-acetyl-3-pyridinyl)ethynyl]phenyl]-2,4-dichloroquinoline-8-sulfonamide (PubChem CID 154949052) has the molecular formula C24H15Cl2N3O3S and a molecular weight of 496.38 g/mol. Its IUPAC name is N-[2-[2-(6-acetyl-3-pyridinyl)ethynyl]phenyl]-2,4-dichloroquinoline-8-sulfonamide.

Molecular Properties

Compound NameN-[2-[2-(6-acetyl-3-pyridinyl)ethynyl]phenyl]-2,4-dichloroquinoline-8-sulfonamide
PubChem CID154949052
Molecular FormulaC24H15Cl2N3O3S
Molecular Weight496.38 g/mol
Exact Mass495.02
IUPAC NameN-[2-[2-(6-acetyl-3-pyridinyl)ethynyl]phenyl]-2,4-dichloroquinoline-8-sulfonamide
SMILESCC(=O)c1ccc(C#Cc2ccccc2NS(=O)(=O)c2cccc3c(Cl)cc(Cl)nc23)cn1
InChIInChI=1S/C24H15Cl2N3O3S/c1-15(30)20-12-10-16(14-27-20)9-11-17-5-2-3-7-21(17)29-33(31,32)22-8-4-6-18-19(25)13-23(26)28-24(18)22/h2-8,10,12-14,29H,1H3
InChIKeyGHDFXIARBJKDEW-UHFFFAOYSA-N
XLogP5.34
TPSA89.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.38
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(6-acetyl-3-pyridinyl)ethynyl]phenyl]-2,4-dichloroquinoline-8-sulfonamide?
The IUPAC name of N-[2-[2-(6-acetyl-3-pyridinyl)ethynyl]phenyl]-2,4-dichloroquinoline-8-sulfonamide (CID 154949052) is N-[2-[2-(6-acetyl-3-pyridinyl)ethynyl]phenyl]-2,4-dichloroquinoline-8-sulfonamide.
What is the SMILES notation for N-[2-[2-(6-acetyl-3-pyridinyl)ethynyl]phenyl]-2,4-dichloroquinoline-8-sulfonamide?
The canonical SMILES for N-[2-[2-(6-acetyl-3-pyridinyl)ethynyl]phenyl]-2,4-dichloroquinoline-8-sulfonamide is CC(=O)c1ccc(C#Cc2ccccc2NS(=O)(=O)c2cccc3c(Cl)cc(Cl)nc23)cn1.
What is the InChIKey of N-[2-[2-(6-acetyl-3-pyridinyl)ethynyl]phenyl]-2,4-dichloroquinoline-8-sulfonamide?
The InChIKey is GHDFXIARBJKDEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15Cl2N3O3S/c1-15(30)20-12-10-16(14-27-20)9-11-17-5-2-3-7-21(17)29-33(31,32)22-8-4-6-18-19(25)13-23(26)28-24(18)22/h2-8,10,12-14,29H,1H3.
What are the key properties of N-[2-[2-(6-acetyl-3-pyridinyl)ethynyl]phenyl]-2,4-dichloroquinoline-8-sulfonamide?
N-[2-[2-(6-acetyl-3-pyridinyl)ethynyl]phenyl]-2,4-dichloroquinoline-8-sulfonamide has a molecular weight of 496.38 g/mol, XLogP of 5.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(6-acetyl-3-pyridinyl)ethynyl]phenyl]-2,4-dichloroquinoline-8-sulfonamide is sourced from PubChem (CID 154949052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).