N-[4-[[4-[3-(dimethylamino)propoxy]phenyl]methylamino]-2-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

C32H32N6O7S — CID 175871938

About N-[4-[[4-[3-(dimethylamino)propoxy]phenyl]methylamino]-2-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

N-[4-[[4-[3-(dimethylamino)propoxy]phenyl]methylamino]-2-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (PubChem CID 175871938) has the molecular formula C32H32N6O7S and a molecular weight of 644.71 g/mol. Its IUPAC name is N-[4-[[4-[3-(dimethylamino)propoxy]phenyl]methylamino]-2-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

Molecular Properties

• Compound Name: N-[4-[[4-[3-(dimethylamino)propoxy]phenyl]methylamino]-2-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• PubChem CID: 175871938
• Molecular Formula: C32H32N6O7S
• Molecular Weight: 644.71 g/mol
• Exact Mass: 644.21
• IUPAC Name: N-[4-[[4-[3-(dimethylamino)propoxy]phenyl]methylamino]-2-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• SMILES: CN(C)CCCOc1ccc(CNc2ccc(S(=O)(=O)NC(=O)c3ccccc3Oc3cnc4[nH]ccc4c3)c([N+](=O)[O-])c2)cc1
• InChI: InChI=1S/C32H32N6O7S/c1-37(2)16-5-17-44-25-11-8-22(9-12-25)20-34-24-10-13-30(28(19-24)38(40)41)46(42,43)36-32(39)27-6-3-4-7-29(27)45-26-18-23-14-15-33-31(23)35-21-26/h3-4,6-15,18-19,21,34H,5,16-17,20H2,1-2H3,(H,33,35)(H,36,39)
• InChIKey: POUYNGSUNPCVLM-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 168.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.71
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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-[3-(dimethylamino)propoxy]phenyl]methylamino]-2-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The IUPAC name of N-[4-[[4-[3-(dimethylamino)propoxy]phenyl]methylamino]-2-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (CID 175871938) is N-[4-[[4-[3-(dimethylamino)propoxy]phenyl]methylamino]-2-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

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

The canonical SMILES for N-[4-[[4-[3-(dimethylamino)propoxy]phenyl]methylamino]-2-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is CN(C)CCCOc1ccc(CNc2ccc(S(=O)(=O)NC(=O)c3ccccc3Oc3cnc4[nH]ccc4c3)c([N+](=O)[O-])c2)cc1.

What is the InChIKey of N-[4-[[4-[3-(dimethylamino)propoxy]phenyl]methylamino]-2-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The InChIKey is POUYNGSUNPCVLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N6O7S/c1-37(2)16-5-17-44-25-11-8-22(9-12-25)20-34-24-10-13-30(28(19-24)38(40)41)46(42,43)36-32(39)27-6-3-4-7-29(27)45-26-18-23-14-15-33-31(23)35-21-26/h3-4,6-15,18-19,21,34H,5,16-17,20H2,1-2H3,(H,33,35)(H,36,39).

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

N-[4-[[4-[3-(dimethylamino)propoxy]phenyl]methylamino]-2-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide has a molecular weight of 644.71 g/mol, XLogP of 5.32, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[4-[3-(dimethylamino)propoxy]phenyl]methylamino]-2-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is sourced from PubChem (CID 175871938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).