N-(2-iodophenyl)sulfonyl-3-methoxy-4-[(1-methyl-5-nitroindol-3-yl)methyl]benzamide

C24H20IN3O6S — CID 19793631

About N-(2-iodophenyl)sulfonyl-3-methoxy-4-[(1-methyl-5-nitroindol-3-yl)methyl]benzamide

N-(2-iodophenyl)sulfonyl-3-methoxy-4-[(1-methyl-5-nitroindol-3-yl)methyl]benzamide (PubChem CID 19793631) has the molecular formula C24H20IN3O6S and a molecular weight of 605.41 g/mol. Its IUPAC name is N-(2-iodophenyl)sulfonyl-3-methoxy-4-[(1-methyl-5-nitroindol-3-yl)methyl]benzamide.

Molecular Properties

• Compound Name: N-(2-iodophenyl)sulfonyl-3-methoxy-4-[(1-methyl-5-nitroindol-3-yl)methyl]benzamide
• PubChem CID: 19793631
• Molecular Formula: C24H20IN3O6S
• Molecular Weight: 605.41 g/mol
• Exact Mass: 605.01
• IUPAC Name: N-(2-iodophenyl)sulfonyl-3-methoxy-4-[(1-methyl-5-nitroindol-3-yl)methyl]benzamide
• SMILES: COc1cc(C(=O)NS(=O)(=O)c2ccccc2I)ccc1Cc1cn(C)c2ccc([N+](=O)[O-])cc12
• InChI: InChI=1S/C24H20IN3O6S/c1-27-14-17(19-13-18(28(30)31)9-10-21(19)27)11-15-7-8-16(12-22(15)34-2)24(29)26-35(32,33)23-6-4-3-5-20(23)25/h3-10,12-14H,11H2,1-2H3,(H,26,29)
• InChIKey: UEJXDMSKDBUBTJ-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 120.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.41
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', '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-(2-iodophenyl)sulfonyl-3-methoxy-4-[(1-methyl-5-nitroindol-3-yl)methyl]benzamide?

The IUPAC name of N-(2-iodophenyl)sulfonyl-3-methoxy-4-[(1-methyl-5-nitroindol-3-yl)methyl]benzamide (CID 19793631) is N-(2-iodophenyl)sulfonyl-3-methoxy-4-[(1-methyl-5-nitroindol-3-yl)methyl]benzamide.

What is the SMILES notation for N-(2-iodophenyl)sulfonyl-3-methoxy-4-[(1-methyl-5-nitroindol-3-yl)methyl]benzamide?

The canonical SMILES for N-(2-iodophenyl)sulfonyl-3-methoxy-4-[(1-methyl-5-nitroindol-3-yl)methyl]benzamide is COc1cc(C(=O)NS(=O)(=O)c2ccccc2I)ccc1Cc1cn(C)c2ccc([N+](=O)[O-])cc12.

What is the InChIKey of N-(2-iodophenyl)sulfonyl-3-methoxy-4-[(1-methyl-5-nitroindol-3-yl)methyl]benzamide?

The InChIKey is UEJXDMSKDBUBTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20IN3O6S/c1-27-14-17(19-13-18(28(30)31)9-10-21(19)27)11-15-7-8-16(12-22(15)34-2)24(29)26-35(32,33)23-6-4-3-5-20(23)25/h3-10,12-14H,11H2,1-2H3,(H,26,29).

What are the key properties of N-(2-iodophenyl)sulfonyl-3-methoxy-4-[(1-methyl-5-nitroindol-3-yl)methyl]benzamide?

N-(2-iodophenyl)sulfonyl-3-methoxy-4-[(1-methyl-5-nitroindol-3-yl)methyl]benzamide has a molecular weight of 605.41 g/mol, XLogP of 4.41, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-iodophenyl)sulfonyl-3-methoxy-4-[(1-methyl-5-nitroindol-3-yl)methyl]benzamide is sourced from PubChem (CID 19793631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).