N-[4-[[4-[2-(2-methoxyethoxy)ethyl]morpholin-2-yl]methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

C30H34N6O9S — CID 67513623

About N-[4-[[4-[2-(2-methoxyethoxy)ethyl]morpholin-2-yl]methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

N-[4-[[4-[2-(2-methoxyethoxy)ethyl]morpholin-2-yl]methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (PubChem CID 67513623) has the molecular formula C30H34N6O9S and a molecular weight of 654.70 g/mol. Its IUPAC name is N-[4-[[4-[2-(2-methoxyethoxy)ethyl]morpholin-2-yl]methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

Molecular Properties

• Compound Name: N-[4-[[4-[2-(2-methoxyethoxy)ethyl]morpholin-2-yl]methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• PubChem CID: 67513623
• Molecular Formula: C30H34N6O9S
• Molecular Weight: 654.70 g/mol
• Exact Mass: 654.21
• IUPAC Name: N-[4-[[4-[2-(2-methoxyethoxy)ethyl]morpholin-2-yl]methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• SMILES: COCCOCCN1CCOC(CNc2ccc(S(=O)(=O)NC(=O)c3ccccc3Oc3cnc4[nH]ccc4c3)cc2[N+](=O)[O-])C1
• InChI: InChI=1S/C30H34N6O9S/c1-42-14-15-43-12-10-35-11-13-44-23(20-35)19-32-26-7-6-24(17-27(26)36(38)39)46(40,41)34-30(37)25-4-2-3-5-28(25)45-22-16-21-8-9-31-29(21)33-18-22/h2-9,16-18,23,32H,10-15,19-20H2,1H3,(H,31,33)(H,34,37)
• InChIKey: PUVCJWUSIPJVKD-UHFFFAOYSA-N
• XLogP: 3.16
• TPSA: 187.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.70
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 N-[4-[[4-[2-(2-methoxyethoxy)ethyl]morpholin-2-yl]methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The IUPAC name of N-[4-[[4-[2-(2-methoxyethoxy)ethyl]morpholin-2-yl]methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (CID 67513623) is N-[4-[[4-[2-(2-methoxyethoxy)ethyl]morpholin-2-yl]methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

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

The canonical SMILES for N-[4-[[4-[2-(2-methoxyethoxy)ethyl]morpholin-2-yl]methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is COCCOCCN1CCOC(CNc2ccc(S(=O)(=O)NC(=O)c3ccccc3Oc3cnc4[nH]ccc4c3)cc2[N+](=O)[O-])C1.

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

The InChIKey is PUVCJWUSIPJVKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N6O9S/c1-42-14-15-43-12-10-35-11-13-44-23(20-35)19-32-26-7-6-24(17-27(26)36(38)39)46(40,41)34-30(37)25-4-2-3-5-28(25)45-22-16-21-8-9-31-29(21)33-18-22/h2-9,16-18,23,32H,10-15,19-20H2,1H3,(H,31,33)(H,34,37).

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

N-[4-[[4-[2-(2-methoxyethoxy)ethyl]morpholin-2-yl]methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide has a molecular weight of 654.70 g/mol, XLogP of 3.16, 15 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[4-[2-(2-methoxyethoxy)ethyl]morpholin-2-yl]methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is sourced from PubChem (CID 67513623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).