6-(4-fluorophenyl)-8-methylsulfonyl-2-phenyl-4,5-dihydrobenzo[e]indazole-9-carboxylic acid

C25H19FN2O4S — CID 126741167

IUPAC6-(4-fluorophenyl)-8-methylsulfonyl-2-phenyl-4,5-dihydrobenzo[e]indazole-9-carboxylic acid
SMILESCS(=O)(=O)c1cc(-c2ccc(F)cc2)c2c(c1C(=O)O)-c1cn(-c3ccccc3)nc1CC2
InChIInChI=1S/C25H19FN2O4S/c1-33(31,32)22-13-19(15-7-9-16(26)10-8-15)18-11-12-21-20(23(18)24(22)25(29)30)14-28(27-21)17-5-3-2-4-6-17/h2-10,13-14H,11-12H2,1H3,(H,29,30)
InChIKeyOYRADFSDISQUSN-UHFFFAOYSA-N
MW462.50 g/mol
LogP4.55
Rot. Bonds4

About 6-(4-fluorophenyl)-8-methylsulfonyl-2-phenyl-4,5-dihydrobenzo[e]indazole-9-carboxylic acid

6-(4-fluorophenyl)-8-methylsulfonyl-2-phenyl-4,5-dihydrobenzo[e]indazole-9-carboxylic acid (PubChem CID 126741167) has the molecular formula C25H19FN2O4S and a molecular weight of 462.50 g/mol. Its IUPAC name is 6-(4-fluorophenyl)-8-methylsulfonyl-2-phenyl-4,5-dihydrobenzo[e]indazole-9-carboxylic acid.

Molecular Properties

Compound Name6-(4-fluorophenyl)-8-methylsulfonyl-2-phenyl-4,5-dihydrobenzo[e]indazole-9-carboxylic acid
PubChem CID126741167
Molecular FormulaC25H19FN2O4S
Molecular Weight462.50 g/mol
Exact Mass462.10
IUPAC Name6-(4-fluorophenyl)-8-methylsulfonyl-2-phenyl-4,5-dihydrobenzo[e]indazole-9-carboxylic acid
SMILESCS(=O)(=O)c1cc(-c2ccc(F)cc2)c2c(c1C(=O)O)-c1cn(-c3ccccc3)nc1CC2
InChIInChI=1S/C25H19FN2O4S/c1-33(31,32)22-13-19(15-7-9-16(26)10-8-15)18-11-12-21-20(23(18)24(22)25(29)30)14-28(27-21)17-5-3-2-4-6-17/h2-10,13-14H,11-12H2,1H3,(H,29,30)
InChIKeyOYRADFSDISQUSN-UHFFFAOYSA-N
XLogP4.55
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.50
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(4-fluorophenyl)-8-methylsulfonyl-2-phenyl-4,5-dihydrobenzo[e]indazole-9-carboxylic acid?
The IUPAC name of 6-(4-fluorophenyl)-8-methylsulfonyl-2-phenyl-4,5-dihydrobenzo[e]indazole-9-carboxylic acid (CID 126741167) is 6-(4-fluorophenyl)-8-methylsulfonyl-2-phenyl-4,5-dihydrobenzo[e]indazole-9-carboxylic acid.
What is the SMILES notation for 6-(4-fluorophenyl)-8-methylsulfonyl-2-phenyl-4,5-dihydrobenzo[e]indazole-9-carboxylic acid?
The canonical SMILES for 6-(4-fluorophenyl)-8-methylsulfonyl-2-phenyl-4,5-dihydrobenzo[e]indazole-9-carboxylic acid is CS(=O)(=O)c1cc(-c2ccc(F)cc2)c2c(c1C(=O)O)-c1cn(-c3ccccc3)nc1CC2.
What is the InChIKey of 6-(4-fluorophenyl)-8-methylsulfonyl-2-phenyl-4,5-dihydrobenzo[e]indazole-9-carboxylic acid?
The InChIKey is OYRADFSDISQUSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19FN2O4S/c1-33(31,32)22-13-19(15-7-9-16(26)10-8-15)18-11-12-21-20(23(18)24(22)25(29)30)14-28(27-21)17-5-3-2-4-6-17/h2-10,13-14H,11-12H2,1H3,(H,29,30).
What are the key properties of 6-(4-fluorophenyl)-8-methylsulfonyl-2-phenyl-4,5-dihydrobenzo[e]indazole-9-carboxylic acid?
6-(4-fluorophenyl)-8-methylsulfonyl-2-phenyl-4,5-dihydrobenzo[e]indazole-9-carboxylic acid has a molecular weight of 462.50 g/mol, XLogP of 4.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-fluorophenyl)-8-methylsulfonyl-2-phenyl-4,5-dihydrobenzo[e]indazole-9-carboxylic acid is sourced from PubChem (CID 126741167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).