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

C26H27N5O7S — CID 67193974

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

3-[4-[(3-methoxy-2,2-dimethylpropyl)amino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (PubChem CID 67193974) has the molecular formula C26H27N5O7S and a molecular weight of 553.60 g/mol. Its IUPAC name is 3-[4-[(3-methoxy-2,2-dimethylpropyl)amino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

Molecular Properties

• Compound Name: 3-[4-[(3-methoxy-2,2-dimethylpropyl)amino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• PubChem CID: 67193974
• Molecular Formula: C26H27N5O7S
• Molecular Weight: 553.60 g/mol
• Exact Mass: 553.16
• IUPAC Name: 3-[4-[(3-methoxy-2,2-dimethylpropyl)amino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• SMILES: COCC(C)(C)CNc1ccc(S(=O)(=O)c2cccc(C(N)=O)c2Oc2cnc3[nH]ccc3c2)cc1[N+](=O)[O-]
• InChI: InChI=1S/C26H27N5O7S/c1-26(2,15-37-3)14-30-20-8-7-18(12-21(20)31(33)34)39(35,36)22-6-4-5-19(24(27)32)23(22)38-17-11-16-9-10-28-25(16)29-13-17/h4-13,30H,14-15H2,1-3H3,(H2,27,32)(H,28,29)
• InChIKey: PAFYGNJOIIPBFG-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 179.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.60
LogP ≤ 5	4.28
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-[(3-methoxy-2,2-dimethylpropyl)amino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The IUPAC name of 3-[4-[(3-methoxy-2,2-dimethylpropyl)amino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (CID 67193974) is 3-[4-[(3-methoxy-2,2-dimethylpropyl)amino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

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

The canonical SMILES for 3-[4-[(3-methoxy-2,2-dimethylpropyl)amino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is COCC(C)(C)CNc1ccc(S(=O)(=O)c2cccc(C(N)=O)c2Oc2cnc3[nH]ccc3c2)cc1[N+](=O)[O-].

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

The InChIKey is PAFYGNJOIIPBFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O7S/c1-26(2,15-37-3)14-30-20-8-7-18(12-21(20)31(33)34)39(35,36)22-6-4-5-19(24(27)32)23(22)38-17-11-16-9-10-28-25(16)29-13-17/h4-13,30H,14-15H2,1-3H3,(H2,27,32)(H,28,29).

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

3-[4-[(3-methoxy-2,2-dimethylpropyl)amino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide has a molecular weight of 553.60 g/mol, XLogP of 4.28, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(3-methoxy-2,2-dimethylpropyl)amino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is sourced from PubChem (CID 67193974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).