6-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)pyridazin-3-amine

C22H22N4O4S — CID 6411217

IUPAC6-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)pyridazin-3-amine
SMILESO=S(=O)(c1ccc(Nc2ccc(-c3ccc4c(c3)OCCO4)nn2)cc1)N1CCCC1
InChIInChI=1S/C22H22N4O4S/c27-31(28,26-11-1-2-12-26)18-6-4-17(5-7-18)23-22-10-8-19(24-25-22)16-3-9-20-21(15-16)30-14-13-29-20/h3-10,15H,1-2,11-14H2,(H,23,25)
InChIKeyNACXHBAQOBJBBU-UHFFFAOYSA-N
MW438.51 g/mol
LogP3.44
Rot. Bonds5

About 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)pyridazin-3-amine

6-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)pyridazin-3-amine (PubChem CID 6411217) has the molecular formula C22H22N4O4S and a molecular weight of 438.51 g/mol. Its IUPAC name is 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)pyridazin-3-amine.

Molecular Properties

Compound Name6-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)pyridazin-3-amine
PubChem CID6411217
Molecular FormulaC22H22N4O4S
Molecular Weight438.51 g/mol
Exact Mass438.14
IUPAC Name6-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)pyridazin-3-amine
SMILESO=S(=O)(c1ccc(Nc2ccc(-c3ccc4c(c3)OCCO4)nn2)cc1)N1CCCC1
InChIInChI=1S/C22H22N4O4S/c27-31(28,26-11-1-2-12-26)18-6-4-17(5-7-18)23-22-10-8-19(24-25-22)16-3-9-20-21(15-16)30-14-13-29-20/h3-10,15H,1-2,11-14H2,(H,23,25)
InChIKeyNACXHBAQOBJBBU-UHFFFAOYSA-N
XLogP3.44
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)pyridazin-3-amine?
The IUPAC name of 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)pyridazin-3-amine (CID 6411217) is 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)pyridazin-3-amine.
What is the SMILES notation for 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)pyridazin-3-amine?
The canonical SMILES for 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)pyridazin-3-amine is O=S(=O)(c1ccc(Nc2ccc(-c3ccc4c(c3)OCCO4)nn2)cc1)N1CCCC1.
What is the InChIKey of 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)pyridazin-3-amine?
The InChIKey is NACXHBAQOBJBBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O4S/c27-31(28,26-11-1-2-12-26)18-6-4-17(5-7-18)23-22-10-8-19(24-25-22)16-3-9-20-21(15-16)30-14-13-29-20/h3-10,15H,1-2,11-14H2,(H,23,25).
What are the key properties of 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)pyridazin-3-amine?
6-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)pyridazin-3-amine has a molecular weight of 438.51 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)pyridazin-3-amine is sourced from PubChem (CID 6411217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).