3-(2-methylpiperidin-1-yl)-6-[4-(4-phenylphenyl)sulfonylpiperazin-1-yl]pyridazine

C26H31N5O2S — CID 121052879

IUPAC3-(2-methylpiperidin-1-yl)-6-[4-(4-phenylphenyl)sulfonylpiperazin-1-yl]pyridazine
SMILESCC1CCCCN1c1ccc(N2CCN(S(=O)(=O)c3ccc(-c4ccccc4)cc3)CC2)nn1
InChIInChI=1S/C26H31N5O2S/c1-21-7-5-6-16-31(21)26-15-14-25(27-28-26)29-17-19-30(20-18-29)34(32,33)24-12-10-23(11-13-24)22-8-3-2-4-9-22/h2-4,8-15,21H,5-7,16-20H2,1H3
InChIKeyJSLPBPGXPKLYBF-UHFFFAOYSA-N
MW477.63 g/mol
LogP4.03
Rot. Bonds5

About 3-(2-methylpiperidin-1-yl)-6-[4-(4-phenylphenyl)sulfonylpiperazin-1-yl]pyridazine

3-(2-methylpiperidin-1-yl)-6-[4-(4-phenylphenyl)sulfonylpiperazin-1-yl]pyridazine (PubChem CID 121052879) has the molecular formula C26H31N5O2S and a molecular weight of 477.63 g/mol. Its IUPAC name is 3-(2-methylpiperidin-1-yl)-6-[4-(4-phenylphenyl)sulfonylpiperazin-1-yl]pyridazine.

Molecular Properties

Compound Name3-(2-methylpiperidin-1-yl)-6-[4-(4-phenylphenyl)sulfonylpiperazin-1-yl]pyridazine
PubChem CID121052879
Molecular FormulaC26H31N5O2S
Molecular Weight477.63 g/mol
Exact Mass477.22
IUPAC Name3-(2-methylpiperidin-1-yl)-6-[4-(4-phenylphenyl)sulfonylpiperazin-1-yl]pyridazine
SMILESCC1CCCCN1c1ccc(N2CCN(S(=O)(=O)c3ccc(-c4ccccc4)cc3)CC2)nn1
InChIInChI=1S/C26H31N5O2S/c1-21-7-5-6-16-31(21)26-15-14-25(27-28-26)29-17-19-30(20-18-29)34(32,33)24-12-10-23(11-13-24)22-8-3-2-4-9-22/h2-4,8-15,21H,5-7,16-20H2,1H3
InChIKeyJSLPBPGXPKLYBF-UHFFFAOYSA-N
XLogP4.03
TPSA69.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.63
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpiperidin-1-yl)-6-[4-(4-phenylphenyl)sulfonylpiperazin-1-yl]pyridazine?
The IUPAC name of 3-(2-methylpiperidin-1-yl)-6-[4-(4-phenylphenyl)sulfonylpiperazin-1-yl]pyridazine (CID 121052879) is 3-(2-methylpiperidin-1-yl)-6-[4-(4-phenylphenyl)sulfonylpiperazin-1-yl]pyridazine.
What is the SMILES notation for 3-(2-methylpiperidin-1-yl)-6-[4-(4-phenylphenyl)sulfonylpiperazin-1-yl]pyridazine?
The canonical SMILES for 3-(2-methylpiperidin-1-yl)-6-[4-(4-phenylphenyl)sulfonylpiperazin-1-yl]pyridazine is CC1CCCCN1c1ccc(N2CCN(S(=O)(=O)c3ccc(-c4ccccc4)cc3)CC2)nn1.
What is the InChIKey of 3-(2-methylpiperidin-1-yl)-6-[4-(4-phenylphenyl)sulfonylpiperazin-1-yl]pyridazine?
The InChIKey is JSLPBPGXPKLYBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O2S/c1-21-7-5-6-16-31(21)26-15-14-25(27-28-26)29-17-19-30(20-18-29)34(32,33)24-12-10-23(11-13-24)22-8-3-2-4-9-22/h2-4,8-15,21H,5-7,16-20H2,1H3.
What are the key properties of 3-(2-methylpiperidin-1-yl)-6-[4-(4-phenylphenyl)sulfonylpiperazin-1-yl]pyridazine?
3-(2-methylpiperidin-1-yl)-6-[4-(4-phenylphenyl)sulfonylpiperazin-1-yl]pyridazine has a molecular weight of 477.63 g/mol, XLogP of 4.03, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpiperidin-1-yl)-6-[4-(4-phenylphenyl)sulfonylpiperazin-1-yl]pyridazine is sourced from PubChem (CID 121052879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).