2-[4-[4-[(1,1-dioxothian-4-yl)sulfamoyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,3-dimethylbutanoic acid

C24H29N3O6S2 — CID 68632801

About 2-[4-[4-[(1,1-dioxothian-4-yl)sulfamoyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,3-dimethylbutanoic acid

2-[4-[4-[(1,1-dioxothian-4-yl)sulfamoyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,3-dimethylbutanoic acid (PubChem CID 68632801) has the molecular formula C24H29N3O6S2 and a molecular weight of 519.65 g/mol. Its IUPAC name is 2-[4-[4-[(1,1-dioxothian-4-yl)sulfamoyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,3-dimethylbutanoic acid.

Molecular Properties

• Compound Name: 2-[4-[4-[(1,1-dioxothian-4-yl)sulfamoyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,3-dimethylbutanoic acid
• PubChem CID: 68632801
• Molecular Formula: C24H29N3O6S2
• Molecular Weight: 519.65 g/mol
• Exact Mass: 519.15
• IUPAC Name: 2-[4-[4-[(1,1-dioxothian-4-yl)sulfamoyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,3-dimethylbutanoic acid
• SMILES: CC(C)(C)C(C(=O)O)c1cc2c(-c3ccc(S(=O)(=O)NC4CCS(=O)(=O)CC4)cc3)ccnc2[nH]1
• InChI: InChI=1S/C24H29N3O6S2/c1-24(2,3)21(23(28)29)20-14-19-18(8-11-25-22(19)26-20)15-4-6-17(7-5-15)35(32,33)27-16-9-12-34(30,31)13-10-16/h4-8,11,14,16,21,27H,9-10,12-13H2,1-3H3,(H,25,26)(H,28,29)
• InChIKey: VHKFDJCLDDAKHE-UHFFFAOYSA-N
• XLogP: 3.30
• TPSA: 146.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.65
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[(1,1-dioxothian-4-yl)sulfamoyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,3-dimethylbutanoic acid?

The IUPAC name of 2-[4-[4-[(1,1-dioxothian-4-yl)sulfamoyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,3-dimethylbutanoic acid (CID 68632801) is 2-[4-[4-[(1,1-dioxothian-4-yl)sulfamoyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,3-dimethylbutanoic acid.

What is the SMILES notation for 2-[4-[4-[(1,1-dioxothian-4-yl)sulfamoyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,3-dimethylbutanoic acid?

The canonical SMILES for 2-[4-[4-[(1,1-dioxothian-4-yl)sulfamoyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,3-dimethylbutanoic acid is CC(C)(C)C(C(=O)O)c1cc2c(-c3ccc(S(=O)(=O)NC4CCS(=O)(=O)CC4)cc3)ccnc2[nH]1.

What is the InChIKey of 2-[4-[4-[(1,1-dioxothian-4-yl)sulfamoyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,3-dimethylbutanoic acid?

The InChIKey is VHKFDJCLDDAKHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O6S2/c1-24(2,3)21(23(28)29)20-14-19-18(8-11-25-22(19)26-20)15-4-6-17(7-5-15)35(32,33)27-16-9-12-34(30,31)13-10-16/h4-8,11,14,16,21,27H,9-10,12-13H2,1-3H3,(H,25,26)(H,28,29).

What are the key properties of 2-[4-[4-[(1,1-dioxothian-4-yl)sulfamoyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,3-dimethylbutanoic acid?

2-[4-[4-[(1,1-dioxothian-4-yl)sulfamoyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,3-dimethylbutanoic acid has a molecular weight of 519.65 g/mol, XLogP of 3.30, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[(1,1-dioxothian-4-yl)sulfamoyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 68632801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).