2-[4-[4-[(1,1-dioxothiolan-3-yl)sulfamoyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-(3-methoxyphenyl)acetamide

C26H26N4O6S2 — CID 59765074

About 2-[4-[4-[(1,1-dioxothiolan-3-yl)sulfamoyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-(3-methoxyphenyl)acetamide

2-[4-[4-[(1,1-dioxothiolan-3-yl)sulfamoyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-(3-methoxyphenyl)acetamide (PubChem CID 59765074) has the molecular formula C26H26N4O6S2 and a molecular weight of 554.65 g/mol. Its IUPAC name is 2-[4-[4-[(1,1-dioxothiolan-3-yl)sulfamoyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-(3-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[4-[(1,1-dioxothiolan-3-yl)sulfamoyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-(3-methoxyphenyl)acetamide
• PubChem CID: 59765074
• Molecular Formula: C26H26N4O6S2
• Molecular Weight: 554.65 g/mol
• Exact Mass: 554.13
• IUPAC Name: 2-[4-[4-[(1,1-dioxothiolan-3-yl)sulfamoyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-(3-methoxyphenyl)acetamide
• SMILES: COc1cccc(NC(=O)Cc2cc3c(-c4ccc(S(=O)(=O)NC5CCS(=O)(=O)C5)cc4)ccnc3[nH]2)c1
• InChI: InChI=1S/C26H26N4O6S2/c1-36-21-4-2-3-18(13-21)28-25(31)15-20-14-24-23(9-11-27-26(24)29-20)17-5-7-22(8-6-17)38(34,35)30-19-10-12-37(32,33)16-19/h2-9,11,13-14,19,30H,10,12,15-16H2,1H3,(H,27,29)(H,28,31)
• InChIKey: WUYOZQDMBOUBRO-UHFFFAOYSA-N
• XLogP: 2.89
• TPSA: 147.32 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	554.65
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[(1,1-dioxothiolan-3-yl)sulfamoyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-(3-methoxyphenyl)acetamide?

The IUPAC name of 2-[4-[4-[(1,1-dioxothiolan-3-yl)sulfamoyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-(3-methoxyphenyl)acetamide (CID 59765074) is 2-[4-[4-[(1,1-dioxothiolan-3-yl)sulfamoyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-(3-methoxyphenyl)acetamide.

What is the SMILES notation for 2-[4-[4-[(1,1-dioxothiolan-3-yl)sulfamoyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-(3-methoxyphenyl)acetamide?

The canonical SMILES for 2-[4-[4-[(1,1-dioxothiolan-3-yl)sulfamoyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-(3-methoxyphenyl)acetamide is COc1cccc(NC(=O)Cc2cc3c(-c4ccc(S(=O)(=O)NC5CCS(=O)(=O)C5)cc4)ccnc3[nH]2)c1.

What is the InChIKey of 2-[4-[4-[(1,1-dioxothiolan-3-yl)sulfamoyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-(3-methoxyphenyl)acetamide?

The InChIKey is WUYOZQDMBOUBRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O6S2/c1-36-21-4-2-3-18(13-21)28-25(31)15-20-14-24-23(9-11-27-26(24)29-20)17-5-7-22(8-6-17)38(34,35)30-19-10-12-37(32,33)16-19/h2-9,11,13-14,19,30H,10,12,15-16H2,1H3,(H,27,29)(H,28,31).

What are the key properties of 2-[4-[4-[(1,1-dioxothiolan-3-yl)sulfamoyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-(3-methoxyphenyl)acetamide?

2-[4-[4-[(1,1-dioxothiolan-3-yl)sulfamoyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-(3-methoxyphenyl)acetamide has a molecular weight of 554.65 g/mol, XLogP of 2.89, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[(1,1-dioxothiolan-3-yl)sulfamoyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-(3-methoxyphenyl)acetamide is sourced from PubChem (CID 59765074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).