(3'R,4R)-3-hydroxy-3'-methyl-2-(4-methylphenyl)sulfonyl-6-phenylspiro[3,5-dihydropyridazine-4,2'-3H-indene]-1'-one

C26H24N2O4S — CID 101182643

IUPAC(3'R,4R)-3-hydroxy-3'-methyl-2-(4-methylphenyl)sulfonyl-6-phenylspiro[3,5-dihydropyridazine-4,2'-3H-indene]-1'-one
SMILESCc1ccc(S(=O)(=O)N2N=C(c3ccccc3)C[C@]3(C(=O)c4ccccc4[C@H]3C)C2O)cc1
InChIInChI=1S/C26H24N2O4S/c1-17-12-14-20(15-13-17)33(31,32)28-25(30)26(16-23(27-28)19-8-4-3-5-9-19)18(2)21-10-6-7-11-22(21)24(26)29/h3-15,18,25,30H,16H2,1-2H3/t18-,25?,26+/m1/s1
InChIKeyADGOVGBVWWDOCS-CBURGOJUSA-N
MW460.56 g/mol
LogP4.10
Rot. Bonds3

About (3'R,4R)-3-hydroxy-3'-methyl-2-(4-methylphenyl)sulfonyl-6-phenylspiro[3,5-dihydropyridazine-4,2'-3H-indene]-1'-one

(3'R,4R)-3-hydroxy-3'-methyl-2-(4-methylphenyl)sulfonyl-6-phenylspiro[3,5-dihydropyridazine-4,2'-3H-indene]-1'-one (PubChem CID 101182643) has the molecular formula C26H24N2O4S and a molecular weight of 460.56 g/mol. Its IUPAC name is (3'R,4R)-3-hydroxy-3'-methyl-2-(4-methylphenyl)sulfonyl-6-phenylspiro[3,5-dihydropyridazine-4,2'-3H-indene]-1'-one.

Molecular Properties

Compound Name(3'R,4R)-3-hydroxy-3'-methyl-2-(4-methylphenyl)sulfonyl-6-phenylspiro[3,5-dihydropyridazine-4,2'-3H-indene]-1'-one
PubChem CID101182643
Molecular FormulaC26H24N2O4S
Molecular Weight460.56 g/mol
Exact Mass460.15
IUPAC Name(3'R,4R)-3-hydroxy-3'-methyl-2-(4-methylphenyl)sulfonyl-6-phenylspiro[3,5-dihydropyridazine-4,2'-3H-indene]-1'-one
SMILESCc1ccc(S(=O)(=O)N2N=C(c3ccccc3)C[C@]3(C(=O)c4ccccc4[C@H]3C)C2O)cc1
InChIInChI=1S/C26H24N2O4S/c1-17-12-14-20(15-13-17)33(31,32)28-25(30)26(16-23(27-28)19-8-4-3-5-9-19)18(2)21-10-6-7-11-22(21)24(26)29/h3-15,18,25,30H,16H2,1-2H3/t18-,25?,26+/m1/s1
InChIKeyADGOVGBVWWDOCS-CBURGOJUSA-N
XLogP4.10
TPSA87.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.56
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3,5-bis(2-methylphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazole
CID 122155670
3-methyl-5-(4-methylphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazole
CID 102531502
2-(benzenesulfonyl)-3-(2-fluorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazole
CID 3703807
(3S)-2-(benzenesulfonyl)-3,5-bis(4-methylphenyl)-3,4-dihydropyrazole
CID 7377538
5-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-3-phenyl-3,4-dihydropyrazole
CID 11841107
2-(4-methylphenyl)sulfonyl-4-phenyl-5H-thiadiazole
CID 162415671
4-[5-(2-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazol-3-yl]-1,3-diphenylpyrazole
CID 71844173
2-[(3S)-2-(4-methylphenyl)sulfonyl-5-phenyl-3,4-dihydropyrazol-3-yl]quinoxaline
CID 100661057
(3S)-3,4,4-trimethyl-5-(4-methylphenyl)-2-(4-methylphenyl)sulfonyl-3H-pyrazole
CID 155937023
(3R)-5-(4-bromophenyl)-3-(2-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazole
CID 41038498
5-[(3R)-2-(benzenesulfonyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-3-yl]quinoxaline
CID 51701428
5-methyl-2-(4-methylphenyl)sulfonyl-6-phenyl-4,5-dihydropyridazin-3-one
CID 13482072

Frequently Asked Questions

What is the IUPAC name of (3'R,4R)-3-hydroxy-3'-methyl-2-(4-methylphenyl)sulfonyl-6-phenylspiro[3,5-dihydropyridazine-4,2'-3H-indene]-1'-one?
The IUPAC name of (3'R,4R)-3-hydroxy-3'-methyl-2-(4-methylphenyl)sulfonyl-6-phenylspiro[3,5-dihydropyridazine-4,2'-3H-indene]-1'-one (CID 101182643) is (3'R,4R)-3-hydroxy-3'-methyl-2-(4-methylphenyl)sulfonyl-6-phenylspiro[3,5-dihydropyridazine-4,2'-3H-indene]-1'-one.
What is the SMILES notation for (3'R,4R)-3-hydroxy-3'-methyl-2-(4-methylphenyl)sulfonyl-6-phenylspiro[3,5-dihydropyridazine-4,2'-3H-indene]-1'-one?
The canonical SMILES for (3'R,4R)-3-hydroxy-3'-methyl-2-(4-methylphenyl)sulfonyl-6-phenylspiro[3,5-dihydropyridazine-4,2'-3H-indene]-1'-one is Cc1ccc(S(=O)(=O)N2N=C(c3ccccc3)C[C@]3(C(=O)c4ccccc4[C@H]3C)C2O)cc1.
What is the InChIKey of (3'R,4R)-3-hydroxy-3'-methyl-2-(4-methylphenyl)sulfonyl-6-phenylspiro[3,5-dihydropyridazine-4,2'-3H-indene]-1'-one?
The InChIKey is ADGOVGBVWWDOCS-CBURGOJUSA-N. The full InChI is InChI=1S/C26H24N2O4S/c1-17-12-14-20(15-13-17)33(31,32)28-25(30)26(16-23(27-28)19-8-4-3-5-9-19)18(2)21-10-6-7-11-22(21)24(26)29/h3-15,18,25,30H,16H2,1-2H3/t18-,25?,26+/m1/s1.
What are the key properties of (3'R,4R)-3-hydroxy-3'-methyl-2-(4-methylphenyl)sulfonyl-6-phenylspiro[3,5-dihydropyridazine-4,2'-3H-indene]-1'-one?
(3'R,4R)-3-hydroxy-3'-methyl-2-(4-methylphenyl)sulfonyl-6-phenylspiro[3,5-dihydropyridazine-4,2'-3H-indene]-1'-one has a molecular weight of 460.56 g/mol, XLogP of 4.10, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3'R,4R)-3-hydroxy-3'-methyl-2-(4-methylphenyl)sulfonyl-6-phenylspiro[3,5-dihydropyridazine-4,2'-3H-indene]-1'-one is sourced from PubChem (CID 101182643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).