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

C30H20Cl3F2N3O6S — CID 130339525

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

N-[3-[5-(4-chlorophenyl)-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2,3-dihydroxypropane-1-sulfonamide (PubChem CID 130339525) has the molecular formula C30H20Cl3F2N3O6S and a molecular weight of 694.93 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]-2,3-dihydroxypropane-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]-2,3-dihydroxypropane-1-sulfonamide
• PubChem CID: 130339525
• Molecular Formula: C30H20Cl3F2N3O6S
• Molecular Weight: 694.93 g/mol
• Exact Mass: 693.01
• IUPAC Name: N-[3-[5-(4-chlorophenyl)-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2,3-dihydroxypropane-1-sulfonamide
• SMILES: O=C(c1c(F)ccc(NS(=O)(=O)CC(O)CO)c1F)c1cn(C(=O)c2c(Cl)cccc2Cl)c2ncc(-c3ccc(Cl)cc3)cc12
• InChI: InChI=1S/C30H20Cl3F2N3O6S/c31-17-6-4-15(5-7-17)16-10-19-20(12-38(29(19)36-11-16)30(42)25-21(32)2-1-3-22(25)33)28(41)26-23(34)8-9-24(27(26)35)37-45(43,44)14-18(40)13-39/h1-12,18,37,39-40H,13-14H2
• InChIKey: QKIJNOPFALRAKL-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 138.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.93
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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]-2,3-dihydroxypropane-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]-2,3-dihydroxypropane-1-sulfonamide (CID 130339525) is N-[3-[5-(4-chlorophenyl)-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2,3-dihydroxypropane-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]-2,3-dihydroxypropane-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]-2,3-dihydroxypropane-1-sulfonamide is O=C(c1c(F)ccc(NS(=O)(=O)CC(O)CO)c1F)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]-2,4-difluorophenyl]-2,3-dihydroxypropane-1-sulfonamide?

The InChIKey is QKIJNOPFALRAKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20Cl3F2N3O6S/c31-17-6-4-15(5-7-17)16-10-19-20(12-38(29(19)36-11-16)30(42)25-21(32)2-1-3-22(25)33)28(41)26-23(34)8-9-24(27(26)35)37-45(43,44)14-18(40)13-39/h1-12,18,37,39-40H,13-14H2.

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]-2,3-dihydroxypropane-1-sulfonamide?

N-[3-[5-(4-chlorophenyl)-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2,3-dihydroxypropane-1-sulfonamide has a molecular weight of 694.93 g/mol, XLogP of 5.96, 9 rotatable bonds, 3 hydrogen bond donors, and 8 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]-2,3-dihydroxypropane-1-sulfonamide is sourced from PubChem (CID 130339525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).