N-[3-[5-(4-chlorophenyl)-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2-ethenyl-4-fluorophenyl]propane-1-sulfonamide

C32H23Cl3FN3O4S — CID 163493149

About N-[3-[5-(4-chlorophenyl)-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2-ethenyl-4-fluorophenyl]propane-1-sulfonamide

N-[3-[5-(4-chlorophenyl)-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2-ethenyl-4-fluorophenyl]propane-1-sulfonamide (PubChem CID 163493149) has the molecular formula C32H23Cl3FN3O4S and a molecular weight of 670.98 g/mol. Its IUPAC name is N-[3-[5-(4-chlorophenyl)-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2-ethenyl-4-fluorophenyl]propane-1-sulfonamide.

Molecular Properties

• Compound Name: N-[3-[5-(4-chlorophenyl)-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2-ethenyl-4-fluorophenyl]propane-1-sulfonamide
• PubChem CID: 163493149
• Molecular Formula: C32H23Cl3FN3O4S
• Molecular Weight: 670.98 g/mol
• Exact Mass: 669.05
• IUPAC Name: N-[3-[5-(4-chlorophenyl)-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2-ethenyl-4-fluorophenyl]propane-1-sulfonamide
• SMILES: C=Cc1c(NS(=O)(=O)CCC)ccc(F)c1C(=O)c1cn(C(=O)c2c(Cl)cccc2Cl)c2ncc(-c3ccc(Cl)cc3)cc12
• InChI: InChI=1S/C32H23Cl3FN3O4S/c1-3-14-44(42,43)38-27-13-12-26(36)28(21(27)4-2)30(40)23-17-39(32(41)29-24(34)6-5-7-25(29)35)31-22(23)15-19(16-37-31)18-8-10-20(33)11-9-18/h4-13,15-17,38H,2-3,14H2,1H3
• InChIKey: COIXJLHSVGKLQO-UHFFFAOYSA-N
• XLogP: 8.52
• TPSA: 98.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.98
LogP ≤ 5	8.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-(4-chlorophenyl)-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2-ethenyl-4-fluorophenyl]propane-1-sulfonamide?

The IUPAC name of N-[3-[5-(4-chlorophenyl)-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2-ethenyl-4-fluorophenyl]propane-1-sulfonamide (CID 163493149) is N-[3-[5-(4-chlorophenyl)-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2-ethenyl-4-fluorophenyl]propane-1-sulfonamide.

What is the SMILES notation for N-[3-[5-(4-chlorophenyl)-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2-ethenyl-4-fluorophenyl]propane-1-sulfonamide?

The canonical SMILES for N-[3-[5-(4-chlorophenyl)-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2-ethenyl-4-fluorophenyl]propane-1-sulfonamide is C=Cc1c(NS(=O)(=O)CCC)ccc(F)c1C(=O)c1cn(C(=O)c2c(Cl)cccc2Cl)c2ncc(-c3ccc(Cl)cc3)cc12.

What is the InChIKey of N-[3-[5-(4-chlorophenyl)-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2-ethenyl-4-fluorophenyl]propane-1-sulfonamide?

The InChIKey is COIXJLHSVGKLQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H23Cl3FN3O4S/c1-3-14-44(42,43)38-27-13-12-26(36)28(21(27)4-2)30(40)23-17-39(32(41)29-24(34)6-5-7-25(29)35)31-22(23)15-19(16-37-31)18-8-10-20(33)11-9-18/h4-13,15-17,38H,2-3,14H2,1H3.

What are the key properties of N-[3-[5-(4-chlorophenyl)-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2-ethenyl-4-fluorophenyl]propane-1-sulfonamide?

N-[3-[5-(4-chlorophenyl)-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2-ethenyl-4-fluorophenyl]propane-1-sulfonamide has a molecular weight of 670.98 g/mol, XLogP of 8.52, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-(4-chlorophenyl)-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2-ethenyl-4-fluorophenyl]propane-1-sulfonamide is sourced from PubChem (CID 163493149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).