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

C31H22Cl3F2N3O4S — CID 130354503

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

N-[3-[5-(4-chlorophenyl)-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]butane-1-sulfonamide (PubChem CID 130354503) has the molecular formula C31H22Cl3F2N3O4S and a molecular weight of 676.96 g/mol. Its IUPAC name is N-[3-[5-(4-chlorophenyl)-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]butane-1-sulfonamide.

Molecular Properties

• Compound Name: N-[3-[5-(4-chlorophenyl)-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]butane-1-sulfonamide
• PubChem CID: 130354503
• Molecular Formula: C31H22Cl3F2N3O4S
• Molecular Weight: 676.96 g/mol
• Exact Mass: 675.04
• IUPAC Name: N-[3-[5-(4-chlorophenyl)-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]butane-1-sulfonamide
• SMILES: CCCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2cn(C(=O)c3c(Cl)cccc3Cl)c3ncc(-c4ccc(Cl)cc4)cc23)c1F
• InChI: InChI=1S/C31H22Cl3F2N3O4S/c1-2-3-13-44(42,43)38-25-12-11-24(35)27(28(25)36)29(40)21-16-39(31(41)26-22(33)5-4-6-23(26)34)30-20(21)14-18(15-37-30)17-7-9-19(32)10-8-17/h4-12,14-16,38H,2-3,13H2,1H3
• InChIKey: NYAWSMCVKDYRQU-UHFFFAOYSA-N
• XLogP: 8.40
• 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	676.96
LogP ≤ 5	8.40
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]-2,4-difluorophenyl]butane-1-sulfonamide?

The IUPAC name of N-[3-[5-(4-chlorophenyl)-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]butane-1-sulfonamide (CID 130354503) is N-[3-[5-(4-chlorophenyl)-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]butane-1-sulfonamide.

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

The canonical SMILES for N-[3-[5-(4-chlorophenyl)-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]butane-1-sulfonamide is CCCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2cn(C(=O)c3c(Cl)cccc3Cl)c3ncc(-c4ccc(Cl)cc4)cc23)c1F.

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

The InChIKey is NYAWSMCVKDYRQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22Cl3F2N3O4S/c1-2-3-13-44(42,43)38-25-12-11-24(35)27(28(25)36)29(40)21-16-39(31(41)26-22(33)5-4-6-23(26)34)30-20(21)14-18(15-37-30)17-7-9-19(32)10-8-17/h4-12,14-16,38H,2-3,13H2,1H3.

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

N-[3-[5-(4-chlorophenyl)-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]butane-1-sulfonamide has a molecular weight of 676.96 g/mol, XLogP of 8.40, 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]-2,4-difluorophenyl]butane-1-sulfonamide is sourced from PubChem (CID 130354503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).