4-methyl-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)benzamide

C28H29N5O6S — CID 162475349

About 4-methyl-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)benzamide

4-methyl-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)benzamide (PubChem CID 162475349) has the molecular formula C28H29N5O6S and a molecular weight of 563.64 g/mol. Its IUPAC name is 4-methyl-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 4-methyl-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)benzamide
• PubChem CID: 162475349
• Molecular Formula: C28H29N5O6S
• Molecular Weight: 563.64 g/mol
• Exact Mass: 563.18
• IUPAC Name: 4-methyl-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)benzamide
• SMILES: Cc1ccc(C(=O)NS(=O)(=O)c2ccc(NCC3CCOCC3)c([N+](=O)[O-])c2)c(Cc2cnc3[nH]ccc3c2)c1
• InChI: InChI=1S/C28H29N5O6S/c1-18-2-4-24(22(12-18)14-20-13-21-6-9-29-27(21)31-17-20)28(34)32-40(37,38)23-3-5-25(26(15-23)33(35)36)30-16-19-7-10-39-11-8-19/h2-6,9,12-13,15,17,19,30H,7-8,10-11,14,16H2,1H3,(H,29,31)(H,32,34)
• InChIKey: PFWVIJKPMNSCFZ-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 156.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.64
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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 4-methyl-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)benzamide?

The IUPAC name of 4-methyl-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)benzamide (CID 162475349) is 4-methyl-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)benzamide.

What is the SMILES notation for 4-methyl-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)benzamide?

The canonical SMILES for 4-methyl-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)benzamide is Cc1ccc(C(=O)NS(=O)(=O)c2ccc(NCC3CCOCC3)c([N+](=O)[O-])c2)c(Cc2cnc3[nH]ccc3c2)c1.

What is the InChIKey of 4-methyl-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)benzamide?

The InChIKey is PFWVIJKPMNSCFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O6S/c1-18-2-4-24(22(12-18)14-20-13-21-6-9-29-27(21)31-17-20)28(34)32-40(37,38)23-3-5-25(26(15-23)33(35)36)30-16-19-7-10-39-11-8-19/h2-6,9,12-13,15,17,19,30H,7-8,10-11,14,16H2,1H3,(H,29,31)(H,32,34).

What are the key properties of 4-methyl-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)benzamide?

4-methyl-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)benzamide has a molecular weight of 563.64 g/mol, XLogP of 4.33, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)benzamide is sourced from PubChem (CID 162475349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).