4-iodo-N-(21-methyl-14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15(20),16,18-heptaen-17-yl)benzenesulfonamide

C25H21IN4O3S — CID 170561065

About 4-iodo-N-(21-methyl-14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15(20),16,18-heptaen-17-yl)benzenesulfonamide

4-iodo-N-(21-methyl-14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15(20),16,18-heptaen-17-yl)benzenesulfonamide (PubChem CID 170561065) has the molecular formula C25H21IN4O3S and a molecular weight of 584.44 g/mol. Its IUPAC name is 4-iodo-N-(21-methyl-14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15(20),16,18-heptaen-17-yl)benzenesulfonamide.

Molecular Properties

• Compound Name: 4-iodo-N-(21-methyl-14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15(20),16,18-heptaen-17-yl)benzenesulfonamide
• PubChem CID: 170561065
• Molecular Formula: C25H21IN4O3S
• Molecular Weight: 584.44 g/mol
• Exact Mass: 584.04
• IUPAC Name: 4-iodo-N-(21-methyl-14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15(20),16,18-heptaen-17-yl)benzenesulfonamide
• SMILES: CN1c2ccc(NS(=O)(=O)c3ccc(I)cc3)cc2C(=O)N2CCc3c([nH]c4ccccc34)C21
• InChI: InChI=1S/C25H21IN4O3S/c1-29-22-11-8-16(28-34(32,33)17-9-6-15(26)7-10-17)14-20(22)25(31)30-13-12-19-18-4-2-3-5-21(18)27-23(19)24(29)30/h2-11,14,24,27-28H,12-13H2,1H3
• InChIKey: HIUORGBYLOLXAY-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 85.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.44
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-iodo-N-(21-methyl-14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15(20),16,18-heptaen-17-yl)benzenesulfonamide?

The IUPAC name of 4-iodo-N-(21-methyl-14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15(20),16,18-heptaen-17-yl)benzenesulfonamide (CID 170561065) is 4-iodo-N-(21-methyl-14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15(20),16,18-heptaen-17-yl)benzenesulfonamide.

What is the SMILES notation for 4-iodo-N-(21-methyl-14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15(20),16,18-heptaen-17-yl)benzenesulfonamide?

The canonical SMILES for 4-iodo-N-(21-methyl-14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15(20),16,18-heptaen-17-yl)benzenesulfonamide is CN1c2ccc(NS(=O)(=O)c3ccc(I)cc3)cc2C(=O)N2CCc3c([nH]c4ccccc34)C21.

What is the InChIKey of 4-iodo-N-(21-methyl-14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15(20),16,18-heptaen-17-yl)benzenesulfonamide?

The InChIKey is HIUORGBYLOLXAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21IN4O3S/c1-29-22-11-8-16(28-34(32,33)17-9-6-15(26)7-10-17)14-20(22)25(31)30-13-12-19-18-4-2-3-5-21(18)27-23(19)24(29)30/h2-11,14,24,27-28H,12-13H2,1H3.

What are the key properties of 4-iodo-N-(21-methyl-14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15(20),16,18-heptaen-17-yl)benzenesulfonamide?

4-iodo-N-(21-methyl-14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15(20),16,18-heptaen-17-yl)benzenesulfonamide has a molecular weight of 584.44 g/mol, XLogP of 4.72, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-iodo-N-(21-methyl-14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15(20),16,18-heptaen-17-yl)benzenesulfonamide is sourced from PubChem (CID 170561065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).