3-[4-[(1-cyclopropylpiperidin-4-yl)amino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

C28H28N6O6S — CID 67514349

About 3-[4-[(1-cyclopropylpiperidin-4-yl)amino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

3-[4-[(1-cyclopropylpiperidin-4-yl)amino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (PubChem CID 67514349) has the molecular formula C28H28N6O6S and a molecular weight of 576.64 g/mol. Its IUPAC name is 3-[4-[(1-cyclopropylpiperidin-4-yl)amino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

Molecular Properties

• Compound Name: 3-[4-[(1-cyclopropylpiperidin-4-yl)amino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• PubChem CID: 67514349
• Molecular Formula: C28H28N6O6S
• Molecular Weight: 576.64 g/mol
• Exact Mass: 576.18
• IUPAC Name: 3-[4-[(1-cyclopropylpiperidin-4-yl)amino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• SMILES: NC(=O)c1cccc(S(=O)(=O)c2ccc(NC3CCN(C4CC4)CC3)c([N+](=O)[O-])c2)c1Oc1cnc2[nH]ccc2c1
• InChI: InChI=1S/C28H28N6O6S/c29-27(35)22-2-1-3-25(26(22)40-20-14-17-8-11-30-28(17)31-16-20)41(38,39)21-6-7-23(24(15-21)34(36)37)32-18-9-12-33(13-10-18)19-4-5-19/h1-3,6-8,11,14-16,18-19,32H,4-5,9-10,12-13H2,(H2,29,35)(H,30,31)
• InChIKey: NRJKKOPRJPAJOK-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 173.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.64
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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-[4-[(1-cyclopropylpiperidin-4-yl)amino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The IUPAC name of 3-[4-[(1-cyclopropylpiperidin-4-yl)amino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (CID 67514349) is 3-[4-[(1-cyclopropylpiperidin-4-yl)amino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

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

The canonical SMILES for 3-[4-[(1-cyclopropylpiperidin-4-yl)amino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is NC(=O)c1cccc(S(=O)(=O)c2ccc(NC3CCN(C4CC4)CC3)c([N+](=O)[O-])c2)c1Oc1cnc2[nH]ccc2c1.

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

The InChIKey is NRJKKOPRJPAJOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6O6S/c29-27(35)22-2-1-3-25(26(22)40-20-14-17-8-11-30-28(17)31-16-20)41(38,39)21-6-7-23(24(15-21)34(36)37)32-18-9-12-33(13-10-18)19-4-5-19/h1-3,6-8,11,14-16,18-19,32H,4-5,9-10,12-13H2,(H2,29,35)(H,30,31).

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

3-[4-[(1-cyclopropylpiperidin-4-yl)amino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide has a molecular weight of 576.64 g/mol, XLogP of 4.23, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(1-cyclopropylpiperidin-4-yl)amino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is sourced from PubChem (CID 67514349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).