N-[[3-[(3Z)-4-(2,6-difluorophenyl)-4-(methyldiazenyl)buta-1,3-dien-2-yl]-1,2,2-trimethylcyclopentyl]methyl]-N-ethylbenzenesulfonamide

C28H35F2N3O2S — CID 134343475

About N-[[3-[(3Z)-4-(2,6-difluorophenyl)-4-(methyldiazenyl)buta-1,3-dien-2-yl]-1,2,2-trimethylcyclopentyl]methyl]-N-ethylbenzenesulfonamide

N-[[3-[(3Z)-4-(2,6-difluorophenyl)-4-(methyldiazenyl)buta-1,3-dien-2-yl]-1,2,2-trimethylcyclopentyl]methyl]-N-ethylbenzenesulfonamide (PubChem CID 134343475) has the molecular formula C28H35F2N3O2S and a molecular weight of 515.67 g/mol. Its IUPAC name is N-[[3-[(3Z)-4-(2,6-difluorophenyl)-4-(methyldiazenyl)buta-1,3-dien-2-yl]-1,2,2-trimethylcyclopentyl]methyl]-N-ethylbenzenesulfonamide.

Molecular Properties

• Compound Name: N-[[3-[(3Z)-4-(2,6-difluorophenyl)-4-(methyldiazenyl)buta-1,3-dien-2-yl]-1,2,2-trimethylcyclopentyl]methyl]-N-ethylbenzenesulfonamide
• PubChem CID: 134343475
• Molecular Formula: C28H35F2N3O2S
• Molecular Weight: 515.67 g/mol
• Exact Mass: 515.24
• IUPAC Name: N-[[3-[(3Z)-4-(2,6-difluorophenyl)-4-(methyldiazenyl)buta-1,3-dien-2-yl]-1,2,2-trimethylcyclopentyl]methyl]-N-ethylbenzenesulfonamide
• SMILES: C=C(/C=C(\N=N\C)c1c(F)cccc1F)C1CCC(C)(CN(CC)S(=O)(=O)c2ccccc2)C1(C)C
• InChI: InChI=1S/C28H35F2N3O2S/c1-7-33(36(34,35)21-12-9-8-10-13-21)19-28(5)17-16-22(27(28,3)4)20(2)18-25(32-31-6)26-23(29)14-11-15-24(26)30/h8-15,18,22H,2,7,16-17,19H2,1,3-6H3/b25-18-,32-31+
• InChIKey: KHFXMCCRLYOIHK-GPRVFEJFSA-N
• XLogP: 7.10
• TPSA: 62.10 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.67
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[3-[(3Z)-4-(2,6-difluorophenyl)-4-(methyldiazenyl)buta-1,3-dien-2-yl]-1,2,2-trimethylcyclopentyl]methyl]-N-ethylbenzenesulfonamide?

The IUPAC name of N-[[3-[(3Z)-4-(2,6-difluorophenyl)-4-(methyldiazenyl)buta-1,3-dien-2-yl]-1,2,2-trimethylcyclopentyl]methyl]-N-ethylbenzenesulfonamide (CID 134343475) is N-[[3-[(3Z)-4-(2,6-difluorophenyl)-4-(methyldiazenyl)buta-1,3-dien-2-yl]-1,2,2-trimethylcyclopentyl]methyl]-N-ethylbenzenesulfonamide.

What is the SMILES notation for N-[[3-[(3Z)-4-(2,6-difluorophenyl)-4-(methyldiazenyl)buta-1,3-dien-2-yl]-1,2,2-trimethylcyclopentyl]methyl]-N-ethylbenzenesulfonamide?

The canonical SMILES for N-[[3-[(3Z)-4-(2,6-difluorophenyl)-4-(methyldiazenyl)buta-1,3-dien-2-yl]-1,2,2-trimethylcyclopentyl]methyl]-N-ethylbenzenesulfonamide is C=C(/C=C(\N=N\C)c1c(F)cccc1F)C1CCC(C)(CN(CC)S(=O)(=O)c2ccccc2)C1(C)C.

What is the InChIKey of N-[[3-[(3Z)-4-(2,6-difluorophenyl)-4-(methyldiazenyl)buta-1,3-dien-2-yl]-1,2,2-trimethylcyclopentyl]methyl]-N-ethylbenzenesulfonamide?

The InChIKey is KHFXMCCRLYOIHK-GPRVFEJFSA-N. The full InChI is InChI=1S/C28H35F2N3O2S/c1-7-33(36(34,35)21-12-9-8-10-13-21)19-28(5)17-16-22(27(28,3)4)20(2)18-25(32-31-6)26-23(29)14-11-15-24(26)30/h8-15,18,22H,2,7,16-17,19H2,1,3-6H3/b25-18-,32-31+.

What are the key properties of N-[[3-[(3Z)-4-(2,6-difluorophenyl)-4-(methyldiazenyl)buta-1,3-dien-2-yl]-1,2,2-trimethylcyclopentyl]methyl]-N-ethylbenzenesulfonamide?

N-[[3-[(3Z)-4-(2,6-difluorophenyl)-4-(methyldiazenyl)buta-1,3-dien-2-yl]-1,2,2-trimethylcyclopentyl]methyl]-N-ethylbenzenesulfonamide has a molecular weight of 515.67 g/mol, XLogP of 7.10, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[(3Z)-4-(2,6-difluorophenyl)-4-(methyldiazenyl)buta-1,3-dien-2-yl]-1,2,2-trimethylcyclopentyl]methyl]-N-ethylbenzenesulfonamide is sourced from PubChem (CID 134343475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).