[1-(6-chloropyridazin-3-yl)piperidin-4-yl] 4-(methylsulfonylmethyl)benzoate

C18H20ClN3O4S — CID 99807135

IUPAC[1-(6-chloropyridazin-3-yl)piperidin-4-yl] 4-(methylsulfonylmethyl)benzoate
SMILESCS(=O)(=O)Cc1ccc(C(=O)OC2CCN(c3ccc(Cl)nn3)CC2)cc1
InChIInChI=1S/C18H20ClN3O4S/c1-27(24,25)12-13-2-4-14(5-3-13)18(23)26-15-8-10-22(11-9-15)17-7-6-16(19)20-21-17/h2-7,15H,8-12H2,1H3
InChIKeyZEUANFSHZXRTSJ-UHFFFAOYSA-N
MW409.90 g/mol
LogP2.50
Rot. Bonds5

About [1-(6-chloropyridazin-3-yl)piperidin-4-yl] 4-(methylsulfonylmethyl)benzoate

[1-(6-chloropyridazin-3-yl)piperidin-4-yl] 4-(methylsulfonylmethyl)benzoate (PubChem CID 99807135) has the molecular formula C18H20ClN3O4S and a molecular weight of 409.90 g/mol. Its IUPAC name is [1-(6-chloropyridazin-3-yl)piperidin-4-yl] 4-(methylsulfonylmethyl)benzoate.

Molecular Properties

Compound Name[1-(6-chloropyridazin-3-yl)piperidin-4-yl] 4-(methylsulfonylmethyl)benzoate
PubChem CID99807135
Molecular FormulaC18H20ClN3O4S
Molecular Weight409.90 g/mol
Exact Mass409.09
IUPAC Name[1-(6-chloropyridazin-3-yl)piperidin-4-yl] 4-(methylsulfonylmethyl)benzoate
SMILESCS(=O)(=O)Cc1ccc(C(=O)OC2CCN(c3ccc(Cl)nn3)CC2)cc1
InChIInChI=1S/C18H20ClN3O4S/c1-27(24,25)12-13-2-4-14(5-3-13)18(23)26-15-8-10-22(11-9-15)17-7-6-16(19)20-21-17/h2-7,15H,8-12H2,1H3
InChIKeyZEUANFSHZXRTSJ-UHFFFAOYSA-N
XLogP2.50
TPSA89.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.90
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [1-(6-chloropyridazin-3-yl)piperidin-4-yl] 4-(methylsulfonylmethyl)benzoate?
The IUPAC name of [1-(6-chloropyridazin-3-yl)piperidin-4-yl] 4-(methylsulfonylmethyl)benzoate (CID 99807135) is [1-(6-chloropyridazin-3-yl)piperidin-4-yl] 4-(methylsulfonylmethyl)benzoate.
What is the SMILES notation for [1-(6-chloropyridazin-3-yl)piperidin-4-yl] 4-(methylsulfonylmethyl)benzoate?
The canonical SMILES for [1-(6-chloropyridazin-3-yl)piperidin-4-yl] 4-(methylsulfonylmethyl)benzoate is CS(=O)(=O)Cc1ccc(C(=O)OC2CCN(c3ccc(Cl)nn3)CC2)cc1.
What is the InChIKey of [1-(6-chloropyridazin-3-yl)piperidin-4-yl] 4-(methylsulfonylmethyl)benzoate?
The InChIKey is ZEUANFSHZXRTSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O4S/c1-27(24,25)12-13-2-4-14(5-3-13)18(23)26-15-8-10-22(11-9-15)17-7-6-16(19)20-21-17/h2-7,15H,8-12H2,1H3.
What are the key properties of [1-(6-chloropyridazin-3-yl)piperidin-4-yl] 4-(methylsulfonylmethyl)benzoate?
[1-(6-chloropyridazin-3-yl)piperidin-4-yl] 4-(methylsulfonylmethyl)benzoate has a molecular weight of 409.90 g/mol, XLogP of 2.50, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(6-chloropyridazin-3-yl)piperidin-4-yl] 4-(methylsulfonylmethyl)benzoate is sourced from PubChem (CID 99807135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).