6-(4-butylphenyl)-2-(4-iodophenyl)sulfonyl-4,5-dihydro-3H-pyridazine

C20H23IN2O2S — CID 10767121

IUPAC6-(4-butylphenyl)-2-(4-iodophenyl)sulfonyl-4,5-dihydro-3H-pyridazine
SMILESCCCCc1ccc(C2=NN(S(=O)(=O)c3ccc(I)cc3)CCC2)cc1
InChIInChI=1S/C20H23IN2O2S/c1-2-3-5-16-7-9-17(10-8-16)20-6-4-15-23(22-20)26(24,25)19-13-11-18(21)12-14-19/h7-14H,2-6,15H2,1H3
InChIKeyPSHGSPWKLMXULC-UHFFFAOYSA-N
MW482.39 g/mol
LogP4.82
Rot. Bonds6

About 6-(4-butylphenyl)-2-(4-iodophenyl)sulfonyl-4,5-dihydro-3H-pyridazine

6-(4-butylphenyl)-2-(4-iodophenyl)sulfonyl-4,5-dihydro-3H-pyridazine (PubChem CID 10767121) has the molecular formula C20H23IN2O2S and a molecular weight of 482.39 g/mol. Its IUPAC name is 6-(4-butylphenyl)-2-(4-iodophenyl)sulfonyl-4,5-dihydro-3H-pyridazine.

Molecular Properties

Compound Name6-(4-butylphenyl)-2-(4-iodophenyl)sulfonyl-4,5-dihydro-3H-pyridazine
PubChem CID10767121
Molecular FormulaC20H23IN2O2S
Molecular Weight482.39 g/mol
Exact Mass482.05
IUPAC Name6-(4-butylphenyl)-2-(4-iodophenyl)sulfonyl-4,5-dihydro-3H-pyridazine
SMILESCCCCc1ccc(C2=NN(S(=O)(=O)c3ccc(I)cc3)CCC2)cc1
InChIInChI=1S/C20H23IN2O2S/c1-2-3-5-16-7-9-17(10-8-16)20-6-4-15-23(22-20)26(24,25)19-13-11-18(21)12-14-19/h7-14H,2-6,15H2,1H3
InChIKeyPSHGSPWKLMXULC-UHFFFAOYSA-N
XLogP4.82
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.39
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(4-butylphenyl)-2-(4-iodophenyl)sulfonyl-4,5-dihydro-3H-pyridazine?
The IUPAC name of 6-(4-butylphenyl)-2-(4-iodophenyl)sulfonyl-4,5-dihydro-3H-pyridazine (CID 10767121) is 6-(4-butylphenyl)-2-(4-iodophenyl)sulfonyl-4,5-dihydro-3H-pyridazine.
What is the SMILES notation for 6-(4-butylphenyl)-2-(4-iodophenyl)sulfonyl-4,5-dihydro-3H-pyridazine?
The canonical SMILES for 6-(4-butylphenyl)-2-(4-iodophenyl)sulfonyl-4,5-dihydro-3H-pyridazine is CCCCc1ccc(C2=NN(S(=O)(=O)c3ccc(I)cc3)CCC2)cc1.
What is the InChIKey of 6-(4-butylphenyl)-2-(4-iodophenyl)sulfonyl-4,5-dihydro-3H-pyridazine?
The InChIKey is PSHGSPWKLMXULC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23IN2O2S/c1-2-3-5-16-7-9-17(10-8-16)20-6-4-15-23(22-20)26(24,25)19-13-11-18(21)12-14-19/h7-14H,2-6,15H2,1H3.
What are the key properties of 6-(4-butylphenyl)-2-(4-iodophenyl)sulfonyl-4,5-dihydro-3H-pyridazine?
6-(4-butylphenyl)-2-(4-iodophenyl)sulfonyl-4,5-dihydro-3H-pyridazine has a molecular weight of 482.39 g/mol, XLogP of 4.82, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-butylphenyl)-2-(4-iodophenyl)sulfonyl-4,5-dihydro-3H-pyridazine is sourced from PubChem (CID 10767121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).