N-[3-[1-(2-chloro-6-ethenylbenzoyl)-5-(4-chlorophenyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide

C32H23Cl2F2N3O4S — CID 90433092

About N-[3-[1-(2-chloro-6-ethenylbenzoyl)-5-(4-chlorophenyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide

N-[3-[1-(2-chloro-6-ethenylbenzoyl)-5-(4-chlorophenyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide (PubChem CID 90433092) has the molecular formula C32H23Cl2F2N3O4S and a molecular weight of 654.52 g/mol. Its IUPAC name is N-[3-[1-(2-chloro-6-ethenylbenzoyl)-5-(4-chlorophenyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide.

Molecular Properties

• Compound Name: N-[3-[1-(2-chloro-6-ethenylbenzoyl)-5-(4-chlorophenyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide
• PubChem CID: 90433092
• Molecular Formula: C32H23Cl2F2N3O4S
• Molecular Weight: 654.52 g/mol
• Exact Mass: 653.08
• IUPAC Name: N-[3-[1-(2-chloro-6-ethenylbenzoyl)-5-(4-chlorophenyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide
• SMILES: C=Cc1cccc(Cl)c1C(=O)n1cc(C(=O)c2c(F)ccc(NS(=O)(=O)CCC)c2F)c2cc(-c3ccc(Cl)cc3)cnc21
• InChI: InChI=1S/C32H23Cl2F2N3O4S/c1-3-14-44(42,43)38-26-13-12-25(35)28(29(26)36)30(40)23-17-39(32(41)27-18(4-2)6-5-7-24(27)34)31-22(23)15-20(16-37-31)19-8-10-21(33)11-9-19/h4-13,15-17,38H,2-3,14H2,1H3
• InChIKey: ABJGISFNDZFBKC-UHFFFAOYSA-N
• XLogP: 8.00
• 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	654.52
LogP ≤ 5	8.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[3-[1-(2-chloro-6-ethenylbenzoyl)-5-(4-chlorophenyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide (CID 90433092) is N-[3-[1-(2-chloro-6-ethenylbenzoyl)-5-(4-chlorophenyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide.

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

The canonical SMILES for N-[3-[1-(2-chloro-6-ethenylbenzoyl)-5-(4-chlorophenyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide is C=Cc1cccc(Cl)c1C(=O)n1cc(C(=O)c2c(F)ccc(NS(=O)(=O)CCC)c2F)c2cc(-c3ccc(Cl)cc3)cnc21.

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

The InChIKey is ABJGISFNDZFBKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H23Cl2F2N3O4S/c1-3-14-44(42,43)38-26-13-12-25(35)28(29(26)36)30(40)23-17-39(32(41)27-18(4-2)6-5-7-24(27)34)31-22(23)15-20(16-37-31)19-8-10-21(33)11-9-19/h4-13,15-17,38H,2-3,14H2,1H3.

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

N-[3-[1-(2-chloro-6-ethenylbenzoyl)-5-(4-chlorophenyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide has a molecular weight of 654.52 g/mol, XLogP of 8.00, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[1-(2-chloro-6-ethenylbenzoyl)-5-(4-chlorophenyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide is sourced from PubChem (CID 90433092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).