3-chloro-4-(4-chloro-2-pyridazin-4-ylphenoxy)-N-pyrimidin-4-ylbenzenesulfonamide

C20H13Cl2N5O3S — CID 71717456

IUPAC3-chloro-4-(4-chloro-2-pyridazin-4-ylphenoxy)-N-pyrimidin-4-ylbenzenesulfonamide
SMILESO=S(=O)(Nc1ccncn1)c1ccc(Oc2ccc(Cl)cc2-c2ccnnc2)c(Cl)c1
InChIInChI=1S/C20H13Cl2N5O3S/c21-14-1-3-18(16(9-14)13-5-8-25-26-11-13)30-19-4-2-15(10-17(19)22)31(28,29)27-20-6-7-23-12-24-20/h1-12H,(H,23,24,27)
InChIKeyAOLNATCVTZBUKQ-UHFFFAOYSA-N
MW474.33 g/mol
LogP4.83
Rot. Bonds6

About 3-chloro-4-(4-chloro-2-pyridazin-4-ylphenoxy)-N-pyrimidin-4-ylbenzenesulfonamide

3-chloro-4-(4-chloro-2-pyridazin-4-ylphenoxy)-N-pyrimidin-4-ylbenzenesulfonamide (PubChem CID 71717456) has the molecular formula C20H13Cl2N5O3S and a molecular weight of 474.33 g/mol. Its IUPAC name is 3-chloro-4-(4-chloro-2-pyridazin-4-ylphenoxy)-N-pyrimidin-4-ylbenzenesulfonamide.

Molecular Properties

Compound Name3-chloro-4-(4-chloro-2-pyridazin-4-ylphenoxy)-N-pyrimidin-4-ylbenzenesulfonamide
PubChem CID71717456
Molecular FormulaC20H13Cl2N5O3S
Molecular Weight474.33 g/mol
Exact Mass473.01
IUPAC Name3-chloro-4-(4-chloro-2-pyridazin-4-ylphenoxy)-N-pyrimidin-4-ylbenzenesulfonamide
SMILESO=S(=O)(Nc1ccncn1)c1ccc(Oc2ccc(Cl)cc2-c2ccnnc2)c(Cl)c1
InChIInChI=1S/C20H13Cl2N5O3S/c21-14-1-3-18(16(9-14)13-5-8-25-26-11-13)30-19-4-2-15(10-17(19)22)31(28,29)27-20-6-7-23-12-24-20/h1-12H,(H,23,24,27)
InChIKeyAOLNATCVTZBUKQ-UHFFFAOYSA-N
XLogP4.83
TPSA106.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.33
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(4-chloro-2-pyridazin-4-ylphenoxy)-N-pyrimidin-4-ylbenzenesulfonamide?
The IUPAC name of 3-chloro-4-(4-chloro-2-pyridazin-4-ylphenoxy)-N-pyrimidin-4-ylbenzenesulfonamide (CID 71717456) is 3-chloro-4-(4-chloro-2-pyridazin-4-ylphenoxy)-N-pyrimidin-4-ylbenzenesulfonamide.
What is the SMILES notation for 3-chloro-4-(4-chloro-2-pyridazin-4-ylphenoxy)-N-pyrimidin-4-ylbenzenesulfonamide?
The canonical SMILES for 3-chloro-4-(4-chloro-2-pyridazin-4-ylphenoxy)-N-pyrimidin-4-ylbenzenesulfonamide is O=S(=O)(Nc1ccncn1)c1ccc(Oc2ccc(Cl)cc2-c2ccnnc2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-(4-chloro-2-pyridazin-4-ylphenoxy)-N-pyrimidin-4-ylbenzenesulfonamide?
The InChIKey is AOLNATCVTZBUKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13Cl2N5O3S/c21-14-1-3-18(16(9-14)13-5-8-25-26-11-13)30-19-4-2-15(10-17(19)22)31(28,29)27-20-6-7-23-12-24-20/h1-12H,(H,23,24,27).
What are the key properties of 3-chloro-4-(4-chloro-2-pyridazin-4-ylphenoxy)-N-pyrimidin-4-ylbenzenesulfonamide?
3-chloro-4-(4-chloro-2-pyridazin-4-ylphenoxy)-N-pyrimidin-4-ylbenzenesulfonamide has a molecular weight of 474.33 g/mol, XLogP of 4.83, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(4-chloro-2-pyridazin-4-ylphenoxy)-N-pyrimidin-4-ylbenzenesulfonamide is sourced from PubChem (CID 71717456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).