3-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-6-piperidin-1-ylpyridazine

C21H29N5O2S — CID 7287710

IUPAC3-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-6-piperidin-1-ylpyridazine
SMILESCc1ccc(S(=O)(=O)N2CCN(c3ccc(N4CCCCC4)nn3)CC2)cc1C
InChIInChI=1S/C21H29N5O2S/c1-17-6-7-19(16-18(17)2)29(27,28)26-14-12-25(13-15-26)21-9-8-20(22-23-21)24-10-4-3-5-11-24/h6-9,16H,3-5,10-15H2,1-2H3
InChIKeyNMPLEWHGMPPTQZ-UHFFFAOYSA-N
MW415.56 g/mol
LogP2.59
Rot. Bonds4

About 3-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-6-piperidin-1-ylpyridazine

3-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-6-piperidin-1-ylpyridazine (PubChem CID 7287710) has the molecular formula C21H29N5O2S and a molecular weight of 415.56 g/mol. Its IUPAC name is 3-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-6-piperidin-1-ylpyridazine.

Molecular Properties

Compound Name3-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-6-piperidin-1-ylpyridazine
PubChem CID7287710
Molecular FormulaC21H29N5O2S
Molecular Weight415.56 g/mol
Exact Mass415.20
IUPAC Name3-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-6-piperidin-1-ylpyridazine
SMILESCc1ccc(S(=O)(=O)N2CCN(c3ccc(N4CCCCC4)nn3)CC2)cc1C
InChIInChI=1S/C21H29N5O2S/c1-17-6-7-19(16-18(17)2)29(27,28)26-14-12-25(13-15-26)21-9-8-20(22-23-21)24-10-4-3-5-11-24/h6-9,16H,3-5,10-15H2,1-2H3
InChIKeyNMPLEWHGMPPTQZ-UHFFFAOYSA-N
XLogP2.59
TPSA69.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-6-piperidin-1-ylpyridazine?
The IUPAC name of 3-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-6-piperidin-1-ylpyridazine (CID 7287710) is 3-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-6-piperidin-1-ylpyridazine.
What is the SMILES notation for 3-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-6-piperidin-1-ylpyridazine?
The canonical SMILES for 3-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-6-piperidin-1-ylpyridazine is Cc1ccc(S(=O)(=O)N2CCN(c3ccc(N4CCCCC4)nn3)CC2)cc1C.
What is the InChIKey of 3-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-6-piperidin-1-ylpyridazine?
The InChIKey is NMPLEWHGMPPTQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O2S/c1-17-6-7-19(16-18(17)2)29(27,28)26-14-12-25(13-15-26)21-9-8-20(22-23-21)24-10-4-3-5-11-24/h6-9,16H,3-5,10-15H2,1-2H3.
What are the key properties of 3-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-6-piperidin-1-ylpyridazine?
3-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-6-piperidin-1-ylpyridazine has a molecular weight of 415.56 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-6-piperidin-1-ylpyridazine is sourced from PubChem (CID 7287710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).