4-methoxy-N-[3-[2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-methylsulfonylphenoxy]phenyl]benzenesulfonamide

C28H25N3O7S2 — CID 86582916

About 4-methoxy-N-[3-[2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-methylsulfonylphenoxy]phenyl]benzenesulfonamide

4-methoxy-N-[3-[2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-methylsulfonylphenoxy]phenyl]benzenesulfonamide (PubChem CID 86582916) has the molecular formula C28H25N3O7S2 and a molecular weight of 579.66 g/mol. Its IUPAC name is 4-methoxy-N-[3-[2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-methylsulfonylphenoxy]phenyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-methoxy-N-[3-[2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-methylsulfonylphenoxy]phenyl]benzenesulfonamide
• PubChem CID: 86582916
• Molecular Formula: C28H25N3O7S2
• Molecular Weight: 579.66 g/mol
• Exact Mass: 579.11
• IUPAC Name: 4-methoxy-N-[3-[2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-methylsulfonylphenoxy]phenyl]benzenesulfonamide
• SMILES: COc1ccc(S(=O)(=O)Nc2cccc(Oc3ccc(S(C)(=O)=O)cc3-c3cn(C)c(=O)c4[nH]ccc34)c2)cc1
• InChI: InChI=1S/C28H25N3O7S2/c1-31-17-25(23-13-14-29-27(23)28(31)32)24-16-22(39(3,33)34)11-12-26(24)38-20-6-4-5-18(15-20)30-40(35,36)21-9-7-19(37-2)8-10-21/h4-17,29-30H,1-3H3
• InChIKey: NNIOYGYUKRTEHO-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 136.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.66
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[3-[2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-methylsulfonylphenoxy]phenyl]benzenesulfonamide?

The IUPAC name of 4-methoxy-N-[3-[2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-methylsulfonylphenoxy]phenyl]benzenesulfonamide (CID 86582916) is 4-methoxy-N-[3-[2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-methylsulfonylphenoxy]phenyl]benzenesulfonamide.

What is the SMILES notation for 4-methoxy-N-[3-[2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-methylsulfonylphenoxy]phenyl]benzenesulfonamide?

The canonical SMILES for 4-methoxy-N-[3-[2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-methylsulfonylphenoxy]phenyl]benzenesulfonamide is COc1ccc(S(=O)(=O)Nc2cccc(Oc3ccc(S(C)(=O)=O)cc3-c3cn(C)c(=O)c4[nH]ccc34)c2)cc1.

What is the InChIKey of 4-methoxy-N-[3-[2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-methylsulfonylphenoxy]phenyl]benzenesulfonamide?

The InChIKey is NNIOYGYUKRTEHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O7S2/c1-31-17-25(23-13-14-29-27(23)28(31)32)24-16-22(39(3,33)34)11-12-26(24)38-20-6-4-5-18(15-20)30-40(35,36)21-9-7-19(37-2)8-10-21/h4-17,29-30H,1-3H3.

What are the key properties of 4-methoxy-N-[3-[2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-methylsulfonylphenoxy]phenyl]benzenesulfonamide?

4-methoxy-N-[3-[2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-methylsulfonylphenoxy]phenyl]benzenesulfonamide has a molecular weight of 579.66 g/mol, XLogP of 4.54, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methoxy-N-[3-[2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-methylsulfonylphenoxy]phenyl]benzenesulfonamide is sourced from PubChem (CID 86582916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).