N-[3-[5-bromo-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,6-difluorophenyl]propane-1-sulfonamide

C24H16BrCl2F2N3O4S — CID 146302463

About N-[3-[5-bromo-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,6-difluorophenyl]propane-1-sulfonamide

N-[3-[5-bromo-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,6-difluorophenyl]propane-1-sulfonamide (PubChem CID 146302463) has the molecular formula C24H16BrCl2F2N3O4S and a molecular weight of 631.28 g/mol. Its IUPAC name is N-[3-[5-bromo-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,6-difluorophenyl]propane-1-sulfonamide.

Molecular Properties

• Compound Name: N-[3-[5-bromo-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,6-difluorophenyl]propane-1-sulfonamide
• PubChem CID: 146302463
• Molecular Formula: C24H16BrCl2F2N3O4S
• Molecular Weight: 631.28 g/mol
• Exact Mass: 628.94
• IUPAC Name: N-[3-[5-bromo-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,6-difluorophenyl]propane-1-sulfonamide
• SMILES: CCCS(=O)(=O)Nc1c(F)ccc(C(=O)c2cn(C(=O)c3c(Cl)cccc3Cl)c3ncc(Br)cc23)c1F
• InChI: InChI=1S/C24H16BrCl2F2N3O4S/c1-2-8-37(35,36)31-21-18(28)7-6-13(20(21)29)22(33)15-11-32(23-14(15)9-12(25)10-30-23)24(34)19-16(26)4-3-5-17(19)27/h3-7,9-11,31H,2,8H2,1H3
• InChIKey: CSPIDHWBDOMUAY-UHFFFAOYSA-N
• XLogP: 6.45
• TPSA: 98.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.28
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[3-[5-bromo-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,6-difluorophenyl]propane-1-sulfonamide (CID 146302463) is N-[3-[5-bromo-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,6-difluorophenyl]propane-1-sulfonamide.

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

The canonical SMILES for N-[3-[5-bromo-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,6-difluorophenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1c(F)ccc(C(=O)c2cn(C(=O)c3c(Cl)cccc3Cl)c3ncc(Br)cc23)c1F.

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

The InChIKey is CSPIDHWBDOMUAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16BrCl2F2N3O4S/c1-2-8-37(35,36)31-21-18(28)7-6-13(20(21)29)22(33)15-11-32(23-14(15)9-12(25)10-30-23)24(34)19-16(26)4-3-5-17(19)27/h3-7,9-11,31H,2,8H2,1H3.

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

N-[3-[5-bromo-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,6-difluorophenyl]propane-1-sulfonamide has a molecular weight of 631.28 g/mol, XLogP of 6.45, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-bromo-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,6-difluorophenyl]propane-1-sulfonamide is sourced from PubChem (CID 146302463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).