N-[3-[3-(3-piperidin-3-ylbenzimidazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]propane-2-sulfonamide

C28H30N6O2S — CID 122608763

About N-[3-[3-(3-piperidin-3-ylbenzimidazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]propane-2-sulfonamide

N-[3-[3-(3-piperidin-3-ylbenzimidazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]propane-2-sulfonamide (PubChem CID 122608763) has the molecular formula C28H30N6O2S and a molecular weight of 514.66 g/mol. Its IUPAC name is N-[3-[3-(3-piperidin-3-ylbenzimidazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]propane-2-sulfonamide.

Molecular Properties

• Compound Name: N-[3-[3-(3-piperidin-3-ylbenzimidazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]propane-2-sulfonamide
• PubChem CID: 122608763
• Molecular Formula: C28H30N6O2S
• Molecular Weight: 514.66 g/mol
• Exact Mass: 514.22
• IUPAC Name: N-[3-[3-(3-piperidin-3-ylbenzimidazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]propane-2-sulfonamide
• SMILES: CC(C)S(=O)(=O)Nc1cccc(-c2cnc3[nH]cc(-c4ccc5ncn(C6CCCNC6)c5c4)c3c2)c1
• InChI: InChI=1S/C28H30N6O2S/c1-18(2)37(35,36)33-22-6-3-5-19(11-22)21-12-24-25(16-31-28(24)30-14-21)20-8-9-26-27(13-20)34(17-32-26)23-7-4-10-29-15-23/h3,5-6,8-9,11-14,16-18,23,29,33H,4,7,10,15H2,1-2H3,(H,30,31)
• InChIKey: ZMINHXLFYQHCNH-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 104.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.66
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(3-piperidin-3-ylbenzimidazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]propane-2-sulfonamide?

The IUPAC name of N-[3-[3-(3-piperidin-3-ylbenzimidazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]propane-2-sulfonamide (CID 122608763) is N-[3-[3-(3-piperidin-3-ylbenzimidazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]propane-2-sulfonamide.

What is the SMILES notation for N-[3-[3-(3-piperidin-3-ylbenzimidazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]propane-2-sulfonamide?

The canonical SMILES for N-[3-[3-(3-piperidin-3-ylbenzimidazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]propane-2-sulfonamide is CC(C)S(=O)(=O)Nc1cccc(-c2cnc3[nH]cc(-c4ccc5ncn(C6CCCNC6)c5c4)c3c2)c1.

What is the InChIKey of N-[3-[3-(3-piperidin-3-ylbenzimidazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]propane-2-sulfonamide?

The InChIKey is ZMINHXLFYQHCNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O2S/c1-18(2)37(35,36)33-22-6-3-5-19(11-22)21-12-24-25(16-31-28(24)30-14-21)20-8-9-26-27(13-20)34(17-32-26)23-7-4-10-29-15-23/h3,5-6,8-9,11-14,16-18,23,29,33H,4,7,10,15H2,1-2H3,(H,30,31).

What are the key properties of N-[3-[3-(3-piperidin-3-ylbenzimidazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]propane-2-sulfonamide?

N-[3-[3-(3-piperidin-3-ylbenzimidazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]propane-2-sulfonamide has a molecular weight of 514.66 g/mol, XLogP of 5.32, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[3-(3-piperidin-3-ylbenzimidazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]propane-2-sulfonamide is sourced from PubChem (CID 122608763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).