5-[(1Z,3Z)-4-(5-chloro-2-fluorophenyl)-1-(2-methylcyclopropyl)penta-1,3-dien-3-yl]-N,2-dimethyl-N-[(E)-pent-1-enyl]benzenesulfonamide

C28H33ClFNO2S — CID 118448099

About 5-[(1Z,3Z)-4-(5-chloro-2-fluorophenyl)-1-(2-methylcyclopropyl)penta-1,3-dien-3-yl]-N,2-dimethyl-N-[(E)-pent-1-enyl]benzenesulfonamide

5-[(1Z,3Z)-4-(5-chloro-2-fluorophenyl)-1-(2-methylcyclopropyl)penta-1,3-dien-3-yl]-N,2-dimethyl-N-[(E)-pent-1-enyl]benzenesulfonamide (PubChem CID 118448099) has the molecular formula C28H33ClFNO2S and a molecular weight of 502.10 g/mol. Its IUPAC name is 5-[(1Z,3Z)-4-(5-chloro-2-fluorophenyl)-1-(2-methylcyclopropyl)penta-1,3-dien-3-yl]-N,2-dimethyl-N-[(E)-pent-1-enyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 5-[(1Z,3Z)-4-(5-chloro-2-fluorophenyl)-1-(2-methylcyclopropyl)penta-1,3-dien-3-yl]-N,2-dimethyl-N-[(E)-pent-1-enyl]benzenesulfonamide
• PubChem CID: 118448099
• Molecular Formula: C28H33ClFNO2S
• Molecular Weight: 502.10 g/mol
• Exact Mass: 501.19
• IUPAC Name: 5-[(1Z,3Z)-4-(5-chloro-2-fluorophenyl)-1-(2-methylcyclopropyl)penta-1,3-dien-3-yl]-N,2-dimethyl-N-[(E)-pent-1-enyl]benzenesulfonamide
• SMILES: CCC/C=C/N(C)S(=O)(=O)c1cc(C(/C=C\C2CC2C)=C(/C)c2cc(Cl)ccc2F)ccc1C
• InChI: InChI=1S/C28H33ClFNO2S/c1-6-7-8-15-31(5)34(32,33)28-17-23(10-9-19(28)2)25(13-11-22-16-20(22)3)21(4)26-18-24(29)12-14-27(26)30/h8-15,17-18,20,22H,6-7,16H2,1-5H3/b13-11-,15-8+,25-21-
• InChIKey: UKDCFPVMLHNCTF-ZGVBAVMISA-N
• XLogP: 7.86
• TPSA: 37.38 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.10
LogP ≤ 5	7.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(1Z,3Z)-4-(5-chloro-2-fluorophenyl)-1-(2-methylcyclopropyl)penta-1,3-dien-3-yl]-N,2-dimethyl-N-[(E)-pent-1-enyl]benzenesulfonamide?

The IUPAC name of 5-[(1Z,3Z)-4-(5-chloro-2-fluorophenyl)-1-(2-methylcyclopropyl)penta-1,3-dien-3-yl]-N,2-dimethyl-N-[(E)-pent-1-enyl]benzenesulfonamide (CID 118448099) is 5-[(1Z,3Z)-4-(5-chloro-2-fluorophenyl)-1-(2-methylcyclopropyl)penta-1,3-dien-3-yl]-N,2-dimethyl-N-[(E)-pent-1-enyl]benzenesulfonamide.

What is the SMILES notation for 5-[(1Z,3Z)-4-(5-chloro-2-fluorophenyl)-1-(2-methylcyclopropyl)penta-1,3-dien-3-yl]-N,2-dimethyl-N-[(E)-pent-1-enyl]benzenesulfonamide?

The canonical SMILES for 5-[(1Z,3Z)-4-(5-chloro-2-fluorophenyl)-1-(2-methylcyclopropyl)penta-1,3-dien-3-yl]-N,2-dimethyl-N-[(E)-pent-1-enyl]benzenesulfonamide is CCC/C=C/N(C)S(=O)(=O)c1cc(C(/C=C\C2CC2C)=C(/C)c2cc(Cl)ccc2F)ccc1C.

What is the InChIKey of 5-[(1Z,3Z)-4-(5-chloro-2-fluorophenyl)-1-(2-methylcyclopropyl)penta-1,3-dien-3-yl]-N,2-dimethyl-N-[(E)-pent-1-enyl]benzenesulfonamide?

The InChIKey is UKDCFPVMLHNCTF-ZGVBAVMISA-N. The full InChI is InChI=1S/C28H33ClFNO2S/c1-6-7-8-15-31(5)34(32,33)28-17-23(10-9-19(28)2)25(13-11-22-16-20(22)3)21(4)26-18-24(29)12-14-27(26)30/h8-15,17-18,20,22H,6-7,16H2,1-5H3/b13-11-,15-8+,25-21-.

What are the key properties of 5-[(1Z,3Z)-4-(5-chloro-2-fluorophenyl)-1-(2-methylcyclopropyl)penta-1,3-dien-3-yl]-N,2-dimethyl-N-[(E)-pent-1-enyl]benzenesulfonamide?

5-[(1Z,3Z)-4-(5-chloro-2-fluorophenyl)-1-(2-methylcyclopropyl)penta-1,3-dien-3-yl]-N,2-dimethyl-N-[(E)-pent-1-enyl]benzenesulfonamide has a molecular weight of 502.10 g/mol, XLogP of 7.86, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(1Z,3Z)-4-(5-chloro-2-fluorophenyl)-1-(2-methylcyclopropyl)penta-1,3-dien-3-yl]-N,2-dimethyl-N-[(E)-pent-1-enyl]benzenesulfonamide is sourced from PubChem (CID 118448099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).