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

C28H28N6O7S — CID 159939631

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

3-[4-[[(2R)-4-cyclopropylmorpholin-2-yl]methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (PubChem CID 159939631) has the molecular formula C28H28N6O7S and a molecular weight of 592.63 g/mol. Its IUPAC name is 3-[4-[[(2R)-4-cyclopropylmorpholin-2-yl]methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

Molecular Properties

• Compound Name: 3-[4-[[(2R)-4-cyclopropylmorpholin-2-yl]methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• PubChem CID: 159939631
• Molecular Formula: C28H28N6O7S
• Molecular Weight: 592.63 g/mol
• Exact Mass: 592.17
• IUPAC Name: 3-[4-[[(2R)-4-cyclopropylmorpholin-2-yl]methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• SMILES: NC(=O)c1cccc(S(=O)(=O)c2ccc(NC[C@@H]3CN(C4CC4)CCO3)c([N+](=O)[O-])c2)c1Oc1cnc2[nH]ccc2c1
• InChI: InChI=1S/C28H28N6O7S/c29-27(35)22-2-1-3-25(26(22)41-19-12-17-8-9-30-28(17)32-14-19)42(38,39)21-6-7-23(24(13-21)34(36)37)31-15-20-16-33(10-11-40-20)18-4-5-18/h1-3,6-9,12-14,18,20,31H,4-5,10-11,15-16H2,(H2,29,35)(H,30,32)/t20-/m1/s1
• InChIKey: OARZHNJXZBCMTR-HXUWFJFHSA-N
• XLogP: 3.47
• TPSA: 182.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• 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-[4-[[(2R)-4-cyclopropylmorpholin-2-yl]methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The IUPAC name of 3-[4-[[(2R)-4-cyclopropylmorpholin-2-yl]methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (CID 159939631) is 3-[4-[[(2R)-4-cyclopropylmorpholin-2-yl]methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

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

The canonical SMILES for 3-[4-[[(2R)-4-cyclopropylmorpholin-2-yl]methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is NC(=O)c1cccc(S(=O)(=O)c2ccc(NC[C@@H]3CN(C4CC4)CCO3)c([N+](=O)[O-])c2)c1Oc1cnc2[nH]ccc2c1.

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

The InChIKey is OARZHNJXZBCMTR-HXUWFJFHSA-N. The full InChI is InChI=1S/C28H28N6O7S/c29-27(35)22-2-1-3-25(26(22)41-19-12-17-8-9-30-28(17)32-14-19)42(38,39)21-6-7-23(24(13-21)34(36)37)31-15-20-16-33(10-11-40-20)18-4-5-18/h1-3,6-9,12-14,18,20,31H,4-5,10-11,15-16H2,(H2,29,35)(H,30,32)/t20-/m1/s1.

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

3-[4-[[(2R)-4-cyclopropylmorpholin-2-yl]methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide has a molecular weight of 592.63 g/mol, XLogP of 3.47, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[(2R)-4-cyclopropylmorpholin-2-yl]methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is sourced from PubChem (CID 159939631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).