4-(6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)-N-(4-methoxyphenyl)benzenesulfonamide

C22H23N3O4S — CID 164622529

IUPAC4-(6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)-N-(4-methoxyphenyl)benzenesulfonamide
SMILESCOc1ccc(NS(=O)(=O)c2ccc(-n3ncc4c3CC(C)(C)CC4=O)cc2)cc1
InChIInChI=1S/C22H23N3O4S/c1-22(2)12-20-19(21(26)13-22)14-23-25(20)16-6-10-18(11-7-16)30(27,28)24-15-4-8-17(29-3)9-5-15/h4-11,14,24H,12-13H2,1-3H3
InChIKeyMAKSDGMHXUTUTP-UHFFFAOYSA-N
MW425.51 g/mol
LogP3.84
Rot. Bonds5

About 4-(6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)-N-(4-methoxyphenyl)benzenesulfonamide

4-(6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)-N-(4-methoxyphenyl)benzenesulfonamide (PubChem CID 164622529) has the molecular formula C22H23N3O4S and a molecular weight of 425.51 g/mol. Its IUPAC name is 4-(6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)-N-(4-methoxyphenyl)benzenesulfonamide.

Molecular Properties

Compound Name4-(6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)-N-(4-methoxyphenyl)benzenesulfonamide
PubChem CID164622529
Molecular FormulaC22H23N3O4S
Molecular Weight425.51 g/mol
Exact Mass425.14
IUPAC Name4-(6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)-N-(4-methoxyphenyl)benzenesulfonamide
SMILESCOc1ccc(NS(=O)(=O)c2ccc(-n3ncc4c3CC(C)(C)CC4=O)cc2)cc1
InChIInChI=1S/C22H23N3O4S/c1-22(2)12-20-19(21(26)13-22)14-23-25(20)16-6-10-18(11-7-16)30(27,28)24-15-4-8-17(29-3)9-5-15/h4-11,14,24H,12-13H2,1-3H3
InChIKeyMAKSDGMHXUTUTP-UHFFFAOYSA-N
XLogP3.84
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)-N-(4-methoxyphenyl)benzenesulfonamide?
The IUPAC name of 4-(6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)-N-(4-methoxyphenyl)benzenesulfonamide (CID 164622529) is 4-(6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)-N-(4-methoxyphenyl)benzenesulfonamide.
What is the SMILES notation for 4-(6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)-N-(4-methoxyphenyl)benzenesulfonamide?
The canonical SMILES for 4-(6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)-N-(4-methoxyphenyl)benzenesulfonamide is COc1ccc(NS(=O)(=O)c2ccc(-n3ncc4c3CC(C)(C)CC4=O)cc2)cc1.
What is the InChIKey of 4-(6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)-N-(4-methoxyphenyl)benzenesulfonamide?
The InChIKey is MAKSDGMHXUTUTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4S/c1-22(2)12-20-19(21(26)13-22)14-23-25(20)16-6-10-18(11-7-16)30(27,28)24-15-4-8-17(29-3)9-5-15/h4-11,14,24H,12-13H2,1-3H3.
What are the key properties of 4-(6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)-N-(4-methoxyphenyl)benzenesulfonamide?
4-(6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)-N-(4-methoxyphenyl)benzenesulfonamide has a molecular weight of 425.51 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)-N-(4-methoxyphenyl)benzenesulfonamide is sourced from PubChem (CID 164622529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).