4-[[[8-(4-fluorophenyl)-5-(2,2,2-trifluoroethylamino)-7λ3-ioda-2,4-diazabicyclo[4.4.0]deca-1(6),2,4,7,9-pentaen-3-yl]amino]methyl]benzenesulfonamide

C22H18F4IN5O2S — CID 143706583

About 4-[[[8-(4-fluorophenyl)-5-(2,2,2-trifluoroethylamino)-7λ3-ioda-2,4-diazabicyclo[4.4.0]deca-1(6),2,4,7,9-pentaen-3-yl]amino]methyl]benzenesulfonamide

4-[[[8-(4-fluorophenyl)-5-(2,2,2-trifluoroethylamino)-7λ3-ioda-2,4-diazabicyclo[4.4.0]deca-1(6),2,4,7,9-pentaen-3-yl]amino]methyl]benzenesulfonamide (PubChem CID 143706583) has the molecular formula C22H18F4IN5O2S and a molecular weight of 619.38 g/mol. Its IUPAC name is 4-[[[8-(4-fluorophenyl)-5-(2,2,2-trifluoroethylamino)-7λ3-ioda-2,4-diazabicyclo[4.4.0]deca-1(6),2,4,7,9-pentaen-3-yl]amino]methyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[[[8-(4-fluorophenyl)-5-(2,2,2-trifluoroethylamino)-7λ3-ioda-2,4-diazabicyclo[4.4.0]deca-1(6),2,4,7,9-pentaen-3-yl]amino]methyl]benzenesulfonamide
• PubChem CID: 143706583
• Molecular Formula: C22H18F4IN5O2S
• Molecular Weight: 619.38 g/mol
• Exact Mass: 619.02
• IUPAC Name: 4-[[[8-(4-fluorophenyl)-5-(2,2,2-trifluoroethylamino)-7λ3-ioda-2,4-diazabicyclo[4.4.0]deca-1(6),2,4,7,9-pentaen-3-yl]amino]methyl]benzenesulfonamide
• SMILES: NS(=O)(=O)c1ccc(CNc2nc3c(c(NCC(F)(F)F)n2)I=C(c2ccc(F)cc2)C=C3)cc1
• InChI: InChI=1S/C22H18F4IN5O2S/c23-15-5-3-14(4-6-15)17-9-10-18-19(27-17)20(30-12-22(24,25)26)32-21(31-18)29-11-13-1-7-16(8-2-13)35(28,33)34/h1-10H,11-12H2,(H2,28,33,34)(H2,29,30,31,32)
• InChIKey: GNJWUBKLQRPQQJ-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 110.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	619.38
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[[8-(4-fluorophenyl)-5-(2,2,2-trifluoroethylamino)-7λ3-ioda-2,4-diazabicyclo[4.4.0]deca-1(6),2,4,7,9-pentaen-3-yl]amino]methyl]benzenesulfonamide?

The IUPAC name of 4-[[[8-(4-fluorophenyl)-5-(2,2,2-trifluoroethylamino)-7λ3-ioda-2,4-diazabicyclo[4.4.0]deca-1(6),2,4,7,9-pentaen-3-yl]amino]methyl]benzenesulfonamide (CID 143706583) is 4-[[[8-(4-fluorophenyl)-5-(2,2,2-trifluoroethylamino)-7λ3-ioda-2,4-diazabicyclo[4.4.0]deca-1(6),2,4,7,9-pentaen-3-yl]amino]methyl]benzenesulfonamide.

What is the SMILES notation for 4-[[[8-(4-fluorophenyl)-5-(2,2,2-trifluoroethylamino)-7λ3-ioda-2,4-diazabicyclo[4.4.0]deca-1(6),2,4,7,9-pentaen-3-yl]amino]methyl]benzenesulfonamide?

The canonical SMILES for 4-[[[8-(4-fluorophenyl)-5-(2,2,2-trifluoroethylamino)-7λ3-ioda-2,4-diazabicyclo[4.4.0]deca-1(6),2,4,7,9-pentaen-3-yl]amino]methyl]benzenesulfonamide is NS(=O)(=O)c1ccc(CNc2nc3c(c(NCC(F)(F)F)n2)I=C(c2ccc(F)cc2)C=C3)cc1.

What is the InChIKey of 4-[[[8-(4-fluorophenyl)-5-(2,2,2-trifluoroethylamino)-7λ3-ioda-2,4-diazabicyclo[4.4.0]deca-1(6),2,4,7,9-pentaen-3-yl]amino]methyl]benzenesulfonamide?

The InChIKey is GNJWUBKLQRPQQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F4IN5O2S/c23-15-5-3-14(4-6-15)17-9-10-18-19(27-17)20(30-12-22(24,25)26)32-21(31-18)29-11-13-1-7-16(8-2-13)35(28,33)34/h1-10H,11-12H2,(H2,28,33,34)(H2,29,30,31,32).

What are the key properties of 4-[[[8-(4-fluorophenyl)-5-(2,2,2-trifluoroethylamino)-7λ3-ioda-2,4-diazabicyclo[4.4.0]deca-1(6),2,4,7,9-pentaen-3-yl]amino]methyl]benzenesulfonamide?

4-[[[8-(4-fluorophenyl)-5-(2,2,2-trifluoroethylamino)-7λ3-ioda-2,4-diazabicyclo[4.4.0]deca-1(6),2,4,7,9-pentaen-3-yl]amino]methyl]benzenesulfonamide has a molecular weight of 619.38 g/mol, XLogP of 4.24, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[8-(4-fluorophenyl)-5-(2,2,2-trifluoroethylamino)-7λ3-ioda-2,4-diazabicyclo[4.4.0]deca-1(6),2,4,7,9-pentaen-3-yl]amino]methyl]benzenesulfonamide is sourced from PubChem (CID 143706583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).