4-chloro-N-[1-(4-fluorophenyl)-4a-(pyridine-2-carbonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-methylbenzenesulfinamide

C30H26ClFN4O2S — CID 142455370

About 4-chloro-N-[1-(4-fluorophenyl)-4a-(pyridine-2-carbonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-methylbenzenesulfinamide

4-chloro-N-[1-(4-fluorophenyl)-4a-(pyridine-2-carbonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-methylbenzenesulfinamide (PubChem CID 142455370) has the molecular formula C30H26ClFN4O2S and a molecular weight of 561.08 g/mol. Its IUPAC name is 4-chloro-N-[1-(4-fluorophenyl)-4a-(pyridine-2-carbonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-methylbenzenesulfinamide.

Molecular Properties

• Compound Name: 4-chloro-N-[1-(4-fluorophenyl)-4a-(pyridine-2-carbonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-methylbenzenesulfinamide
• PubChem CID: 142455370
• Molecular Formula: C30H26ClFN4O2S
• Molecular Weight: 561.08 g/mol
• Exact Mass: 560.14
• IUPAC Name: 4-chloro-N-[1-(4-fluorophenyl)-4a-(pyridine-2-carbonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-methylbenzenesulfinamide
• SMILES: CN(C1CCC2=Cc3c(cnn3-c3ccc(F)cc3)CC2(C(=O)c2ccccn2)C1)S(=O)c1ccc(Cl)cc1
• InChI: InChI=1S/C30H26ClFN4O2S/c1-35(39(38)26-13-6-22(31)7-14-26)25-10-5-21-16-28-20(19-34-36(28)24-11-8-23(32)9-12-24)17-30(21,18-25)29(37)27-4-2-3-15-33-27/h2-4,6-9,11-16,19,25H,5,10,17-18H2,1H3
• InChIKey: SKDBBQRDQQYBKP-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 68.09 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.08
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[1-(4-fluorophenyl)-4a-(pyridine-2-carbonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-methylbenzenesulfinamide?

The IUPAC name of 4-chloro-N-[1-(4-fluorophenyl)-4a-(pyridine-2-carbonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-methylbenzenesulfinamide (CID 142455370) is 4-chloro-N-[1-(4-fluorophenyl)-4a-(pyridine-2-carbonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-methylbenzenesulfinamide.

What is the SMILES notation for 4-chloro-N-[1-(4-fluorophenyl)-4a-(pyridine-2-carbonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-methylbenzenesulfinamide?

The canonical SMILES for 4-chloro-N-[1-(4-fluorophenyl)-4a-(pyridine-2-carbonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-methylbenzenesulfinamide is CN(C1CCC2=Cc3c(cnn3-c3ccc(F)cc3)CC2(C(=O)c2ccccn2)C1)S(=O)c1ccc(Cl)cc1.

What is the InChIKey of 4-chloro-N-[1-(4-fluorophenyl)-4a-(pyridine-2-carbonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-methylbenzenesulfinamide?

The InChIKey is SKDBBQRDQQYBKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26ClFN4O2S/c1-35(39(38)26-13-6-22(31)7-14-26)25-10-5-21-16-28-20(19-34-36(28)24-11-8-23(32)9-12-24)17-30(21,18-25)29(37)27-4-2-3-15-33-27/h2-4,6-9,11-16,19,25H,5,10,17-18H2,1H3.

What are the key properties of 4-chloro-N-[1-(4-fluorophenyl)-4a-(pyridine-2-carbonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-methylbenzenesulfinamide?

4-chloro-N-[1-(4-fluorophenyl)-4a-(pyridine-2-carbonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-methylbenzenesulfinamide has a molecular weight of 561.08 g/mol, XLogP of 6.08, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[1-(4-fluorophenyl)-4a-(pyridine-2-carbonyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-N-methylbenzenesulfinamide is sourced from PubChem (CID 142455370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).