3-[3-nitro-4-[[1-(oxetan-3-yl)piperidin-4-yl]amino]phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

C28H28N6O7S — CID 67513850

About 3-[3-nitro-4-[[1-(oxetan-3-yl)piperidin-4-yl]amino]phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

3-[3-nitro-4-[[1-(oxetan-3-yl)piperidin-4-yl]amino]phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (PubChem CID 67513850) has the molecular formula C28H28N6O7S and a molecular weight of 592.63 g/mol. Its IUPAC name is 3-[3-nitro-4-[[1-(oxetan-3-yl)piperidin-4-yl]amino]phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

Molecular Properties

• Compound Name: 3-[3-nitro-4-[[1-(oxetan-3-yl)piperidin-4-yl]amino]phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• PubChem CID: 67513850
• Molecular Formula: C28H28N6O7S
• Molecular Weight: 592.63 g/mol
• Exact Mass: 592.17
• IUPAC Name: 3-[3-nitro-4-[[1-(oxetan-3-yl)piperidin-4-yl]amino]phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• SMILES: NC(=O)c1cccc(S(=O)(=O)c2ccc(NC3CCN(C4COC4)CC3)c([N+](=O)[O-])c2)c1Oc1cnc2[nH]ccc2c1
• InChI: InChI=1S/C28H28N6O7S/c29-27(35)22-2-1-3-25(26(22)41-20-12-17-6-9-30-28(17)31-14-20)42(38,39)21-4-5-23(24(13-21)34(36)37)32-18-7-10-33(11-8-18)19-15-40-16-19/h1-6,9,12-14,18-19,32H,7-8,10-11,15-16H2,(H2,29,35)(H,30,31)
• InChIKey: AEBWTUBCXDGVHE-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 182.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.63
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-nitro-4-[[1-(oxetan-3-yl)piperidin-4-yl]amino]phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The IUPAC name of 3-[3-nitro-4-[[1-(oxetan-3-yl)piperidin-4-yl]amino]phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (CID 67513850) is 3-[3-nitro-4-[[1-(oxetan-3-yl)piperidin-4-yl]amino]phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

What is the SMILES notation for 3-[3-nitro-4-[[1-(oxetan-3-yl)piperidin-4-yl]amino]phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The canonical SMILES for 3-[3-nitro-4-[[1-(oxetan-3-yl)piperidin-4-yl]amino]phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is NC(=O)c1cccc(S(=O)(=O)c2ccc(NC3CCN(C4COC4)CC3)c([N+](=O)[O-])c2)c1Oc1cnc2[nH]ccc2c1.

What is the InChIKey of 3-[3-nitro-4-[[1-(oxetan-3-yl)piperidin-4-yl]amino]phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The InChIKey is AEBWTUBCXDGVHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6O7S/c29-27(35)22-2-1-3-25(26(22)41-20-12-17-6-9-30-28(17)31-14-20)42(38,39)21-4-5-23(24(13-21)34(36)37)32-18-7-10-33(11-8-18)19-15-40-16-19/h1-6,9,12-14,18-19,32H,7-8,10-11,15-16H2,(H2,29,35)(H,30,31).

What are the key properties of 3-[3-nitro-4-[[1-(oxetan-3-yl)piperidin-4-yl]amino]phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

3-[3-nitro-4-[[1-(oxetan-3-yl)piperidin-4-yl]amino]phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide has a molecular weight of 592.63 g/mol, XLogP of 3.47, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-nitro-4-[[1-(oxetan-3-yl)piperidin-4-yl]amino]phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is sourced from PubChem (CID 67513850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).