4-[(4-methylphenyl)sulfonylmethyl]-3-piperidin-1-ylpyridazine

C17H21N3O2S — CID 10969613

IUPAC4-[(4-methylphenyl)sulfonylmethyl]-3-piperidin-1-ylpyridazine
SMILESCc1ccc(S(=O)(=O)Cc2ccnnc2N2CCCCC2)cc1
InChIInChI=1S/C17H21N3O2S/c1-14-5-7-16(8-6-14)23(21,22)13-15-9-10-18-19-17(15)20-11-3-2-4-12-20/h5-10H,2-4,11-13H2,1H3
InChIKeyCXEUJZGLUZWJQV-UHFFFAOYSA-N
MW331.44 g/mol
LogP2.75
Rot. Bonds4

About 4-[(4-methylphenyl)sulfonylmethyl]-3-piperidin-1-ylpyridazine

4-[(4-methylphenyl)sulfonylmethyl]-3-piperidin-1-ylpyridazine (PubChem CID 10969613) has the molecular formula C17H21N3O2S and a molecular weight of 331.44 g/mol. Its IUPAC name is 4-[(4-methylphenyl)sulfonylmethyl]-3-piperidin-1-ylpyridazine.

Molecular Properties

Compound Name4-[(4-methylphenyl)sulfonylmethyl]-3-piperidin-1-ylpyridazine
PubChem CID10969613
Molecular FormulaC17H21N3O2S
Molecular Weight331.44 g/mol
Exact Mass331.14
IUPAC Name4-[(4-methylphenyl)sulfonylmethyl]-3-piperidin-1-ylpyridazine
SMILESCc1ccc(S(=O)(=O)Cc2ccnnc2N2CCCCC2)cc1
InChIInChI=1S/C17H21N3O2S/c1-14-5-7-16(8-6-14)23(21,22)13-15-9-10-18-19-17(15)20-11-3-2-4-12-20/h5-10H,2-4,11-13H2,1H3
InChIKeyCXEUJZGLUZWJQV-UHFFFAOYSA-N
XLogP2.75
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-methylphenyl)sulfonylmethyl]-3-piperidin-1-ylpyridazine?
The IUPAC name of 4-[(4-methylphenyl)sulfonylmethyl]-3-piperidin-1-ylpyridazine (CID 10969613) is 4-[(4-methylphenyl)sulfonylmethyl]-3-piperidin-1-ylpyridazine.
What is the SMILES notation for 4-[(4-methylphenyl)sulfonylmethyl]-3-piperidin-1-ylpyridazine?
The canonical SMILES for 4-[(4-methylphenyl)sulfonylmethyl]-3-piperidin-1-ylpyridazine is Cc1ccc(S(=O)(=O)Cc2ccnnc2N2CCCCC2)cc1.
What is the InChIKey of 4-[(4-methylphenyl)sulfonylmethyl]-3-piperidin-1-ylpyridazine?
The InChIKey is CXEUJZGLUZWJQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2S/c1-14-5-7-16(8-6-14)23(21,22)13-15-9-10-18-19-17(15)20-11-3-2-4-12-20/h5-10H,2-4,11-13H2,1H3.
What are the key properties of 4-[(4-methylphenyl)sulfonylmethyl]-3-piperidin-1-ylpyridazine?
4-[(4-methylphenyl)sulfonylmethyl]-3-piperidin-1-ylpyridazine has a molecular weight of 331.44 g/mol, XLogP of 2.75, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methylphenyl)sulfonylmethyl]-3-piperidin-1-ylpyridazine is sourced from PubChem (CID 10969613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).