N-[3-[7-(3-tert-butylbenzimidazol-5-yl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]propane-2-sulfonamide

C26H28N6O2S — CID 122608737

About N-[3-[7-(3-tert-butylbenzimidazol-5-yl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]propane-2-sulfonamide

N-[3-[7-(3-tert-butylbenzimidazol-5-yl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]propane-2-sulfonamide (PubChem CID 122608737) has the molecular formula C26H28N6O2S and a molecular weight of 488.62 g/mol. Its IUPAC name is N-[3-[7-(3-tert-butylbenzimidazol-5-yl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]propane-2-sulfonamide.

Molecular Properties

• Compound Name: N-[3-[7-(3-tert-butylbenzimidazol-5-yl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]propane-2-sulfonamide
• PubChem CID: 122608737
• Molecular Formula: C26H28N6O2S
• Molecular Weight: 488.62 g/mol
• Exact Mass: 488.20
• IUPAC Name: N-[3-[7-(3-tert-butylbenzimidazol-5-yl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]propane-2-sulfonamide
• SMILES: CC(C)S(=O)(=O)Nc1cccc(-c2cnc3[nH]cc(-c4ccc5ncn(C(C)(C)C)c5c4)c3n2)c1
• InChI: InChI=1S/C26H28N6O2S/c1-16(2)35(33,34)31-19-8-6-7-18(11-19)22-14-28-25-24(30-22)20(13-27-25)17-9-10-21-23(12-17)32(15-29-21)26(3,4)5/h6-16,31H,1-5H3,(H,27,28)
• InChIKey: YMPFXTZWZZTLBO-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 105.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.62
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[3-[7-(3-tert-butylbenzimidazol-5-yl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]propane-2-sulfonamide?

The IUPAC name of N-[3-[7-(3-tert-butylbenzimidazol-5-yl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]propane-2-sulfonamide (CID 122608737) is N-[3-[7-(3-tert-butylbenzimidazol-5-yl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]propane-2-sulfonamide.

What is the SMILES notation for N-[3-[7-(3-tert-butylbenzimidazol-5-yl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]propane-2-sulfonamide?

The canonical SMILES for N-[3-[7-(3-tert-butylbenzimidazol-5-yl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]propane-2-sulfonamide is CC(C)S(=O)(=O)Nc1cccc(-c2cnc3[nH]cc(-c4ccc5ncn(C(C)(C)C)c5c4)c3n2)c1.

What is the InChIKey of N-[3-[7-(3-tert-butylbenzimidazol-5-yl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]propane-2-sulfonamide?

The InChIKey is YMPFXTZWZZTLBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O2S/c1-16(2)35(33,34)31-19-8-6-7-18(11-19)22-14-28-25-24(30-22)20(13-27-25)17-9-10-21-23(12-17)32(15-29-21)26(3,4)5/h6-16,31H,1-5H3,(H,27,28).

What are the key properties of N-[3-[7-(3-tert-butylbenzimidazol-5-yl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]propane-2-sulfonamide?

N-[3-[7-(3-tert-butylbenzimidazol-5-yl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]propane-2-sulfonamide has a molecular weight of 488.62 g/mol, XLogP of 5.55, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[7-(3-tert-butylbenzimidazol-5-yl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]propane-2-sulfonamide is sourced from PubChem (CID 122608737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).