N-[4-(6-methylsulfonylpyridazin-3-yl)phenyl]-9H-xanthene-9-carboxamide

C25H19N3O4S — CID 41213100

IUPACN-[4-(6-methylsulfonylpyridazin-3-yl)phenyl]-9H-xanthene-9-carboxamide
SMILESCS(=O)(=O)c1ccc(-c2ccc(NC(=O)C3c4ccccc4Oc4ccccc43)cc2)nn1
InChIInChI=1S/C25H19N3O4S/c1-33(30,31)23-15-14-20(27-28-23)16-10-12-17(13-11-16)26-25(29)24-18-6-2-4-8-21(18)32-22-9-5-3-7-19(22)24/h2-15,24H,1H3,(H,26,29)
InChIKeyYEYWBUFQQDLUDL-UHFFFAOYSA-N
MW457.51 g/mol
LogP4.42
Rot. Bonds4

About N-[4-(6-methylsulfonylpyridazin-3-yl)phenyl]-9H-xanthene-9-carboxamide

N-[4-(6-methylsulfonylpyridazin-3-yl)phenyl]-9H-xanthene-9-carboxamide (PubChem CID 41213100) has the molecular formula C25H19N3O4S and a molecular weight of 457.51 g/mol. Its IUPAC name is N-[4-(6-methylsulfonylpyridazin-3-yl)phenyl]-9H-xanthene-9-carboxamide.

Molecular Properties

Compound NameN-[4-(6-methylsulfonylpyridazin-3-yl)phenyl]-9H-xanthene-9-carboxamide
PubChem CID41213100
Molecular FormulaC25H19N3O4S
Molecular Weight457.51 g/mol
Exact Mass457.11
IUPAC NameN-[4-(6-methylsulfonylpyridazin-3-yl)phenyl]-9H-xanthene-9-carboxamide
SMILESCS(=O)(=O)c1ccc(-c2ccc(NC(=O)C3c4ccccc4Oc4ccccc43)cc2)nn1
InChIInChI=1S/C25H19N3O4S/c1-33(30,31)23-15-14-20(27-28-23)16-10-12-17(13-11-16)26-25(29)24-18-6-2-4-8-21(18)32-22-9-5-3-7-19(22)24/h2-15,24H,1H3,(H,26,29)
InChIKeyYEYWBUFQQDLUDL-UHFFFAOYSA-N
XLogP4.42
TPSA98.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.51
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-(6-methylsulfonylpyridazin-3-yl)phenyl]-9H-xanthene-9-carboxamide?
The IUPAC name of N-[4-(6-methylsulfonylpyridazin-3-yl)phenyl]-9H-xanthene-9-carboxamide (CID 41213100) is N-[4-(6-methylsulfonylpyridazin-3-yl)phenyl]-9H-xanthene-9-carboxamide.
What is the SMILES notation for N-[4-(6-methylsulfonylpyridazin-3-yl)phenyl]-9H-xanthene-9-carboxamide?
The canonical SMILES for N-[4-(6-methylsulfonylpyridazin-3-yl)phenyl]-9H-xanthene-9-carboxamide is CS(=O)(=O)c1ccc(-c2ccc(NC(=O)C3c4ccccc4Oc4ccccc43)cc2)nn1.
What is the InChIKey of N-[4-(6-methylsulfonylpyridazin-3-yl)phenyl]-9H-xanthene-9-carboxamide?
The InChIKey is YEYWBUFQQDLUDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N3O4S/c1-33(30,31)23-15-14-20(27-28-23)16-10-12-17(13-11-16)26-25(29)24-18-6-2-4-8-21(18)32-22-9-5-3-7-19(22)24/h2-15,24H,1H3,(H,26,29).
What are the key properties of N-[4-(6-methylsulfonylpyridazin-3-yl)phenyl]-9H-xanthene-9-carboxamide?
N-[4-(6-methylsulfonylpyridazin-3-yl)phenyl]-9H-xanthene-9-carboxamide has a molecular weight of 457.51 g/mol, XLogP of 4.42, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(6-methylsulfonylpyridazin-3-yl)phenyl]-9H-xanthene-9-carboxamide is sourced from PubChem (CID 41213100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).