2-(4-amino-3-chlorophenyl)-3-(4-fluorophenyl)-N-(2-methylsulfonylethyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxamide

C27H26ClFN4O3S — CID 70302005

About 2-(4-amino-3-chlorophenyl)-3-(4-fluorophenyl)-N-(2-methylsulfonylethyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxamide

2-(4-amino-3-chlorophenyl)-3-(4-fluorophenyl)-N-(2-methylsulfonylethyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxamide (PubChem CID 70302005) has the molecular formula C27H26ClFN4O3S and a molecular weight of 541.05 g/mol. Its IUPAC name is 2-(4-amino-3-chlorophenyl)-3-(4-fluorophenyl)-N-(2-methylsulfonylethyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxamide.

Molecular Properties

• Compound Name: 2-(4-amino-3-chlorophenyl)-3-(4-fluorophenyl)-N-(2-methylsulfonylethyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxamide
• PubChem CID: 70302005
• Molecular Formula: C27H26ClFN4O3S
• Molecular Weight: 541.05 g/mol
• Exact Mass: 540.14
• IUPAC Name: 2-(4-amino-3-chlorophenyl)-3-(4-fluorophenyl)-N-(2-methylsulfonylethyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxamide
• SMILES: CS(=O)(=O)CCNC(=O)c1ccc2c(c1)CCC1C2=NN(c2ccc(N)c(Cl)c2)C1c1ccc(F)cc1
• InChI: InChI=1S/C27H26ClFN4O3S/c1-37(35,36)13-12-31-27(34)18-5-9-21-17(14-18)4-10-22-25(21)32-33(20-8-11-24(30)23(28)15-20)26(22)16-2-6-19(29)7-3-16/h2-3,5-9,11,14-15,22,26H,4,10,12-13,30H2,1H3,(H,31,34)
• InChIKey: SJQQCJPFQRCJSS-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 104.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.05
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-3-chlorophenyl)-3-(4-fluorophenyl)-N-(2-methylsulfonylethyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxamide?

The IUPAC name of 2-(4-amino-3-chlorophenyl)-3-(4-fluorophenyl)-N-(2-methylsulfonylethyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxamide (CID 70302005) is 2-(4-amino-3-chlorophenyl)-3-(4-fluorophenyl)-N-(2-methylsulfonylethyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxamide.

What is the SMILES notation for 2-(4-amino-3-chlorophenyl)-3-(4-fluorophenyl)-N-(2-methylsulfonylethyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxamide?

The canonical SMILES for 2-(4-amino-3-chlorophenyl)-3-(4-fluorophenyl)-N-(2-methylsulfonylethyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxamide is CS(=O)(=O)CCNC(=O)c1ccc2c(c1)CCC1C2=NN(c2ccc(N)c(Cl)c2)C1c1ccc(F)cc1.

What is the InChIKey of 2-(4-amino-3-chlorophenyl)-3-(4-fluorophenyl)-N-(2-methylsulfonylethyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxamide?

The InChIKey is SJQQCJPFQRCJSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClFN4O3S/c1-37(35,36)13-12-31-27(34)18-5-9-21-17(14-18)4-10-22-25(21)32-33(20-8-11-24(30)23(28)15-20)26(22)16-2-6-19(29)7-3-16/h2-3,5-9,11,14-15,22,26H,4,10,12-13,30H2,1H3,(H,31,34).

What are the key properties of 2-(4-amino-3-chlorophenyl)-3-(4-fluorophenyl)-N-(2-methylsulfonylethyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxamide?

2-(4-amino-3-chlorophenyl)-3-(4-fluorophenyl)-N-(2-methylsulfonylethyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxamide has a molecular weight of 541.05 g/mol, XLogP of 4.36, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-amino-3-chlorophenyl)-3-(4-fluorophenyl)-N-(2-methylsulfonylethyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxamide is sourced from PubChem (CID 70302005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).