5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine;N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]ethanesulfonamide;dichloromethane;3-(ethylsulfonylamino)-2,6-difluorobenzoic acid;oxalyl dichloride

C47H36Cl6F4N6O9S2 — CID 158214432

About 5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine;N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]ethanesulfonamide;dichloromethane;3-(ethylsulfonylamino)-2,6-difluorobenzoic acid;oxalyl dichloride

5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine;N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]ethanesulfonamide;dichloromethane;3-(ethylsulfonylamino)-2,6-difluorobenzoic acid;oxalyl dichloride (PubChem CID 158214432) has the molecular formula C47H36Cl6F4N6O9S2 and a molecular weight of 1181.68 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine;N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]ethanesulfonamide;dichloromethane;3-(ethylsulfonylamino)-2,6-difluorobenzoic acid;oxalyl dichloride.

Molecular Properties

• Compound Name: 5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine;N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]ethanesulfonamide;dichloromethane;3-(ethylsulfonylamino)-2,6-difluorobenzoic acid;oxalyl dichloride
• PubChem CID: 158214432
• Molecular Formula: C47H36Cl6F4N6O9S2
• Molecular Weight: 1181.68 g/mol
• Exact Mass: 1178.01
• IUPAC Name: 5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine;N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]ethanesulfonamide;dichloromethane;3-(ethylsulfonylamino)-2,6-difluorobenzoic acid;oxalyl dichloride
• SMILES: CCS(=O)(=O)Nc1ccc(F)c(C(=O)O)c1F.CCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(Cl)cc4)cc23)c1F.ClCCl.Clc1ccc(-c2cnc3[nH]ccc3c2)cc1.O=C(Cl)C(=O)Cl
• InChI: InChI=1S/C22H16ClF2N3O3S.C13H9ClN2.C9H9F2NO4S.C2Cl2O2.CH2Cl2/c1-2-32(30,31)28-18-8-7-17(24)19(20(18)25)21(29)16-11-27-22-15(16)9-13(10-26-22)12-3-5-14(23)6-4-12;14-12-3-1-9(2-4-12)11-7-10-5-6-15-13(10)16-8-11;1-2-17(15,16)12-6-4-3-5(10)7(8(6)11)9(13)14;3-1(5)2(4)6;2-1-3/h3-11,28H,2H2,1H3,(H,26,27);1-8H,(H,15,16);3-4,12H,2H2,1H3,(H,13,14);;1H2
• InChIKey: GCLWLEVOAOJTGJ-UHFFFAOYSA-N
• XLogP: 12.40
• TPSA: 238.21 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1181.68
LogP ≤ 5	12.40
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine;N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]ethanesulfonamide;dichloromethane;3-(ethylsulfonylamino)-2,6-difluorobenzoic acid;oxalyl dichloride?

The IUPAC name of 5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine;N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]ethanesulfonamide;dichloromethane;3-(ethylsulfonylamino)-2,6-difluorobenzoic acid;oxalyl dichloride (CID 158214432) is 5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine;N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]ethanesulfonamide;dichloromethane;3-(ethylsulfonylamino)-2,6-difluorobenzoic acid;oxalyl dichloride.

What is the SMILES notation for 5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine;N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]ethanesulfonamide;dichloromethane;3-(ethylsulfonylamino)-2,6-difluorobenzoic acid;oxalyl dichloride?

The canonical SMILES for 5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine;N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]ethanesulfonamide;dichloromethane;3-(ethylsulfonylamino)-2,6-difluorobenzoic acid;oxalyl dichloride is CCS(=O)(=O)Nc1ccc(F)c(C(=O)O)c1F.CCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(Cl)cc4)cc23)c1F.ClCCl.Clc1ccc(-c2cnc3[nH]ccc3c2)cc1.O=C(Cl)C(=O)Cl.

What is the InChIKey of 5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine;N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]ethanesulfonamide;dichloromethane;3-(ethylsulfonylamino)-2,6-difluorobenzoic acid;oxalyl dichloride?

The InChIKey is GCLWLEVOAOJTGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClF2N3O3S.C13H9ClN2.C9H9F2NO4S.C2Cl2O2.CH2Cl2/c1-2-32(30,31)28-18-8-7-17(24)19(20(18)25)21(29)16-11-27-22-15(16)9-13(10-26-22)12-3-5-14(23)6-4-12;14-12-3-1-9(2-4-12)11-7-10-5-6-15-13(10)16-8-11;1-2-17(15,16)12-6-4-3-5(10)7(8(6)11)9(13)14;3-1(5)2(4)6;2-1-3/h3-11,28H,2H2,1H3,(H,26,27);1-8H,(H,15,16);3-4,12H,2H2,1H3,(H,13,14);;1H2.

What are the key properties of 5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine;N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]ethanesulfonamide;dichloromethane;3-(ethylsulfonylamino)-2,6-difluorobenzoic acid;oxalyl dichloride?

5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine;N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]ethanesulfonamide;dichloromethane;3-(ethylsulfonylamino)-2,6-difluorobenzoic acid;oxalyl dichloride has a molecular weight of 1181.68 g/mol, XLogP of 12.40, 12 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine;N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]ethanesulfonamide;dichloromethane;3-(ethylsulfonylamino)-2,6-difluorobenzoic acid;oxalyl dichloride is sourced from PubChem (CID 158214432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).