N-[[3-[(3Z)-4-(2,6-difluorophenyl)-4-(methyldiazenyl)buta-1,3-dien-2-yl]-1,2,2-trimethylcyclopentyl]methyl]-N,1-diethyl-5-methylpyrazole-4-sulfonamide

C28H39F2N5O2S — CID 134343401

About N-[[3-[(3Z)-4-(2,6-difluorophenyl)-4-(methyldiazenyl)buta-1,3-dien-2-yl]-1,2,2-trimethylcyclopentyl]methyl]-N,1-diethyl-5-methylpyrazole-4-sulfonamide

N-[[3-[(3Z)-4-(2,6-difluorophenyl)-4-(methyldiazenyl)buta-1,3-dien-2-yl]-1,2,2-trimethylcyclopentyl]methyl]-N,1-diethyl-5-methylpyrazole-4-sulfonamide (PubChem CID 134343401) has the molecular formula C28H39F2N5O2S and a molecular weight of 547.72 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,1-diethyl-5-methylpyrazole-4-sulfonamide.

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,1-diethyl-5-methylpyrazole-4-sulfonamide
• PubChem CID: 134343401
• Molecular Formula: C28H39F2N5O2S
• Molecular Weight: 547.72 g/mol
• Exact Mass: 547.28
• IUPAC Name: N-[[3-[(3Z)-4-(2,6-difluorophenyl)-4-(methyldiazenyl)buta-1,3-dien-2-yl]-1,2,2-trimethylcyclopentyl]methyl]-N,1-diethyl-5-methylpyrazole-4-sulfonamide
• SMILES: C=C(/C=C(\N=N\C)c1c(F)cccc1F)C1CCC(C)(CN(CC)S(=O)(=O)c2cnn(CC)c2C)C1(C)C
• InChI: InChI=1S/C28H39F2N5O2S/c1-9-34(38(36,37)25-17-32-35(10-2)20(25)4)18-28(7)15-14-21(27(28,5)6)19(3)16-24(33-31-8)26-22(29)12-11-13-23(26)30/h11-13,16-17,21H,3,9-10,14-15,18H2,1-2,4-8H3/b24-16-,33-31+
• InChIKey: RFTUSUIQYPSIJS-IWQLARPQSA-N
• XLogP: 6.62
• TPSA: 79.92 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.72
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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,1-diethyl-5-methylpyrazole-4-sulfonamide?

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,1-diethyl-5-methylpyrazole-4-sulfonamide (CID 134343401) is N-[[3-[(3Z)-4-(2,6-difluorophenyl)-4-(methyldiazenyl)buta-1,3-dien-2-yl]-1,2,2-trimethylcyclopentyl]methyl]-N,1-diethyl-5-methylpyrazole-4-sulfonamide.

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,1-diethyl-5-methylpyrazole-4-sulfonamide?

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,1-diethyl-5-methylpyrazole-4-sulfonamide is C=C(/C=C(\N=N\C)c1c(F)cccc1F)C1CCC(C)(CN(CC)S(=O)(=O)c2cnn(CC)c2C)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,1-diethyl-5-methylpyrazole-4-sulfonamide?

The InChIKey is RFTUSUIQYPSIJS-IWQLARPQSA-N. The full InChI is InChI=1S/C28H39F2N5O2S/c1-9-34(38(36,37)25-17-32-35(10-2)20(25)4)18-28(7)15-14-21(27(28,5)6)19(3)16-24(33-31-8)26-22(29)12-11-13-23(26)30/h11-13,16-17,21H,3,9-10,14-15,18H2,1-2,4-8H3/b24-16-,33-31+.

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,1-diethyl-5-methylpyrazole-4-sulfonamide?

N-[[3-[(3Z)-4-(2,6-difluorophenyl)-4-(methyldiazenyl)buta-1,3-dien-2-yl]-1,2,2-trimethylcyclopentyl]methyl]-N,1-diethyl-5-methylpyrazole-4-sulfonamide has a molecular weight of 547.72 g/mol, XLogP of 6.62, 10 rotatable bonds, 0 hydrogen bond donors, and 6 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,1-diethyl-5-methylpyrazole-4-sulfonamide is sourced from PubChem (CID 134343401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).