N-[3-[5-[3-(methanesulfonamido)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]pyridine-3-sulfonamide

C26H21N5O5S2 — CID 66646848

About N-[3-[5-[3-(methanesulfonamido)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]pyridine-3-sulfonamide

N-[3-[5-[3-(methanesulfonamido)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]pyridine-3-sulfonamide (PubChem CID 66646848) has the molecular formula C26H21N5O5S2 and a molecular weight of 547.62 g/mol. Its IUPAC name is N-[3-[5-[3-(methanesulfonamido)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]pyridine-3-sulfonamide.

Molecular Properties

• Compound Name: N-[3-[5-[3-(methanesulfonamido)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]pyridine-3-sulfonamide
• PubChem CID: 66646848
• Molecular Formula: C26H21N5O5S2
• Molecular Weight: 547.62 g/mol
• Exact Mass: 547.10
• IUPAC Name: N-[3-[5-[3-(methanesulfonamido)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]pyridine-3-sulfonamide
• SMILES: CS(=O)(=O)Nc1cccc(-c2cnc3[nH]cc(C(=O)c4cccc(NS(=O)(=O)c5cccnc5)c4)c3c2)c1
• InChI: InChI=1S/C26H21N5O5S2/c1-37(33,34)30-20-7-2-5-17(11-20)19-13-23-24(16-29-26(23)28-14-19)25(32)18-6-3-8-21(12-18)31-38(35,36)22-9-4-10-27-15-22/h2-16,30-31H,1H3,(H,28,29)
• InChIKey: KNLCRNLXTFXFNV-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 150.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.62
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[3-(methanesulfonamido)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]pyridine-3-sulfonamide?

The IUPAC name of N-[3-[5-[3-(methanesulfonamido)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]pyridine-3-sulfonamide (CID 66646848) is N-[3-[5-[3-(methanesulfonamido)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]pyridine-3-sulfonamide.

What is the SMILES notation for N-[3-[5-[3-(methanesulfonamido)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]pyridine-3-sulfonamide?

The canonical SMILES for N-[3-[5-[3-(methanesulfonamido)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]pyridine-3-sulfonamide is CS(=O)(=O)Nc1cccc(-c2cnc3[nH]cc(C(=O)c4cccc(NS(=O)(=O)c5cccnc5)c4)c3c2)c1.

What is the InChIKey of N-[3-[5-[3-(methanesulfonamido)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]pyridine-3-sulfonamide?

The InChIKey is KNLCRNLXTFXFNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N5O5S2/c1-37(33,34)30-20-7-2-5-17(11-20)19-13-23-24(16-29-26(23)28-14-19)25(32)18-6-3-8-21(12-18)31-38(35,36)22-9-4-10-27-15-22/h2-16,30-31H,1H3,(H,28,29).

What are the key properties of N-[3-[5-[3-(methanesulfonamido)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]pyridine-3-sulfonamide?

N-[3-[5-[3-(methanesulfonamido)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]pyridine-3-sulfonamide has a molecular weight of 547.62 g/mol, XLogP of 4.03, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-[3-(methanesulfonamido)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]pyridine-3-sulfonamide is sourced from PubChem (CID 66646848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).