5-[6-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-9H-pyrido[2,3-b]indol-3-yl]-N-(2,3-dihydroxypropyl)pyridine-2-sulfonamide

C29H27F2N5O7S2 — CID 157281119

About 5-[6-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-9H-pyrido[2,3-b]indol-3-yl]-N-(2,3-dihydroxypropyl)pyridine-2-sulfonamide

5-[6-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-9H-pyrido[2,3-b]indol-3-yl]-N-(2,3-dihydroxypropyl)pyridine-2-sulfonamide (PubChem CID 157281119) has the molecular formula C29H27F2N5O7S2 and a molecular weight of 659.69 g/mol. Its IUPAC name is 5-[6-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-9H-pyrido[2,3-b]indol-3-yl]-N-(2,3-dihydroxypropyl)pyridine-2-sulfonamide.

Molecular Properties

• Compound Name: 5-[6-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-9H-pyrido[2,3-b]indol-3-yl]-N-(2,3-dihydroxypropyl)pyridine-2-sulfonamide
• PubChem CID: 157281119
• Molecular Formula: C29H27F2N5O7S2
• Molecular Weight: 659.69 g/mol
• Exact Mass: 659.13
• IUPAC Name: 5-[6-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-9H-pyrido[2,3-b]indol-3-yl]-N-(2,3-dihydroxypropyl)pyridine-2-sulfonamide
• SMILES: CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2ccc3[nH]c4ncc(-c5ccc(S(=O)(=O)NCC(O)CO)nc5)cc4c3c2)c1F
• InChI: InChI=1S/C29H27F2N5O7S2/c1-2-9-44(40,41)36-24-7-5-22(30)26(27(24)31)28(39)16-3-6-23-20(10-16)21-11-18(13-33-29(21)35-23)17-4-8-25(32-12-17)45(42,43)34-14-19(38)15-37/h3-8,10-13,19,34,36-38H,2,9,14-15H2,1H3,(H,33,35)
• InChIKey: VEABSTHBVKVCRQ-UHFFFAOYSA-N
• XLogP: 3.07
• TPSA: 191.44 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	659.69
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-[6-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-9H-pyrido[2,3-b]indol-3-yl]-N-(2,3-dihydroxypropyl)pyridine-2-sulfonamide?

The IUPAC name of 5-[6-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-9H-pyrido[2,3-b]indol-3-yl]-N-(2,3-dihydroxypropyl)pyridine-2-sulfonamide (CID 157281119) is 5-[6-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-9H-pyrido[2,3-b]indol-3-yl]-N-(2,3-dihydroxypropyl)pyridine-2-sulfonamide.

What is the SMILES notation for 5-[6-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-9H-pyrido[2,3-b]indol-3-yl]-N-(2,3-dihydroxypropyl)pyridine-2-sulfonamide?

The canonical SMILES for 5-[6-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-9H-pyrido[2,3-b]indol-3-yl]-N-(2,3-dihydroxypropyl)pyridine-2-sulfonamide is CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2ccc3[nH]c4ncc(-c5ccc(S(=O)(=O)NCC(O)CO)nc5)cc4c3c2)c1F.

What is the InChIKey of 5-[6-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-9H-pyrido[2,3-b]indol-3-yl]-N-(2,3-dihydroxypropyl)pyridine-2-sulfonamide?

The InChIKey is VEABSTHBVKVCRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F2N5O7S2/c1-2-9-44(40,41)36-24-7-5-22(30)26(27(24)31)28(39)16-3-6-23-20(10-16)21-11-18(13-33-29(21)35-23)17-4-8-25(32-12-17)45(42,43)34-14-19(38)15-37/h3-8,10-13,19,34,36-38H,2,9,14-15H2,1H3,(H,33,35).

What are the key properties of 5-[6-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-9H-pyrido[2,3-b]indol-3-yl]-N-(2,3-dihydroxypropyl)pyridine-2-sulfonamide?

5-[6-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-9H-pyrido[2,3-b]indol-3-yl]-N-(2,3-dihydroxypropyl)pyridine-2-sulfonamide has a molecular weight of 659.69 g/mol, XLogP of 3.07, 12 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[6-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-9H-pyrido[2,3-b]indol-3-yl]-N-(2,3-dihydroxypropyl)pyridine-2-sulfonamide is sourced from PubChem (CID 157281119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).