3-[4-(4-iodophenyl)sulfonylpiperazin-1-yl]-6-(3-methoxyphenyl)pyridazine

C21H21IN4O3S — CID 121060684

IUPAC3-[4-(4-iodophenyl)sulfonylpiperazin-1-yl]-6-(3-methoxyphenyl)pyridazine
SMILESCOc1cccc(-c2ccc(N3CCN(S(=O)(=O)c4ccc(I)cc4)CC3)nn2)c1
InChIInChI=1S/C21H21IN4O3S/c1-29-18-4-2-3-16(15-18)20-9-10-21(24-23-20)25-11-13-26(14-12-25)30(27,28)19-7-5-17(22)6-8-19/h2-10,15H,11-14H2,1H3
InChIKeyVJXWHNZYQQROIV-UHFFFAOYSA-N
MW536.40 g/mol
LogP3.27
Rot. Bonds5

About 3-[4-(4-iodophenyl)sulfonylpiperazin-1-yl]-6-(3-methoxyphenyl)pyridazine

3-[4-(4-iodophenyl)sulfonylpiperazin-1-yl]-6-(3-methoxyphenyl)pyridazine (PubChem CID 121060684) has the molecular formula C21H21IN4O3S and a molecular weight of 536.40 g/mol. Its IUPAC name is 3-[4-(4-iodophenyl)sulfonylpiperazin-1-yl]-6-(3-methoxyphenyl)pyridazine.

Molecular Properties

Compound Name3-[4-(4-iodophenyl)sulfonylpiperazin-1-yl]-6-(3-methoxyphenyl)pyridazine
PubChem CID121060684
Molecular FormulaC21H21IN4O3S
Molecular Weight536.40 g/mol
Exact Mass536.04
IUPAC Name3-[4-(4-iodophenyl)sulfonylpiperazin-1-yl]-6-(3-methoxyphenyl)pyridazine
SMILESCOc1cccc(-c2ccc(N3CCN(S(=O)(=O)c4ccc(I)cc4)CC3)nn2)c1
InChIInChI=1S/C21H21IN4O3S/c1-29-18-4-2-3-16(15-18)20-9-10-21(24-23-20)25-11-13-26(14-12-25)30(27,28)19-7-5-17(22)6-8-19/h2-10,15H,11-14H2,1H3
InChIKeyVJXWHNZYQQROIV-UHFFFAOYSA-N
XLogP3.27
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.40
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-6-(3-methoxyphenyl)pyrimidine
CID 53071560
3-[4-(4-fluoro-3-methylphenyl)sulfonylpiperazin-1-yl]-6-phenylpyridazine
CID 42110748
4-(3-methoxyphenyl)-6-[4-(4-propylphenyl)sulfonylpiperazin-1-yl]pyrimidine
CID 53071564
3-(2,4-dichlorophenyl)-6-[4-(4-iodophenyl)sulfonylpiperazin-1-yl]pyridazine
CID 121060769
3-(4-methoxyphenyl)-6-[4-(2-methoxyphenyl)sulfonylpiperazin-1-yl]pyridazine
CID 121060911
4-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-6-(3-methoxyphenyl)pyrimidine
CID 53071556
3-methoxy-N-[3-(6-piperidin-1-ylpyridazin-3-yl)phenyl]benzenesulfonamide
CID 57378375
3-[4-(4-butoxyphenyl)sulfonylpiperazin-1-yl]-6-(3,4,5-trimethoxyphenyl)pyridazine
CID 121060832
6-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-N,N-dimethylpyridazin-3-amine
CID 121053001
3-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-6-(furan-2-yl)pyridazine
CID 25283790
3-[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-yl]-6-(4-methylphenyl)pyridazine
CID 42110751
4-(4-methoxyphenyl)-6-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]pyrimidine
CID 90517128

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-iodophenyl)sulfonylpiperazin-1-yl]-6-(3-methoxyphenyl)pyridazine?
The IUPAC name of 3-[4-(4-iodophenyl)sulfonylpiperazin-1-yl]-6-(3-methoxyphenyl)pyridazine (CID 121060684) is 3-[4-(4-iodophenyl)sulfonylpiperazin-1-yl]-6-(3-methoxyphenyl)pyridazine.
What is the SMILES notation for 3-[4-(4-iodophenyl)sulfonylpiperazin-1-yl]-6-(3-methoxyphenyl)pyridazine?
The canonical SMILES for 3-[4-(4-iodophenyl)sulfonylpiperazin-1-yl]-6-(3-methoxyphenyl)pyridazine is COc1cccc(-c2ccc(N3CCN(S(=O)(=O)c4ccc(I)cc4)CC3)nn2)c1.
What is the InChIKey of 3-[4-(4-iodophenyl)sulfonylpiperazin-1-yl]-6-(3-methoxyphenyl)pyridazine?
The InChIKey is VJXWHNZYQQROIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21IN4O3S/c1-29-18-4-2-3-16(15-18)20-9-10-21(24-23-20)25-11-13-26(14-12-25)30(27,28)19-7-5-17(22)6-8-19/h2-10,15H,11-14H2,1H3.
What are the key properties of 3-[4-(4-iodophenyl)sulfonylpiperazin-1-yl]-6-(3-methoxyphenyl)pyridazine?
3-[4-(4-iodophenyl)sulfonylpiperazin-1-yl]-6-(3-methoxyphenyl)pyridazine has a molecular weight of 536.40 g/mol, XLogP of 3.27, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-iodophenyl)sulfonylpiperazin-1-yl]-6-(3-methoxyphenyl)pyridazine is sourced from PubChem (CID 121060684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).