N-[(1R,2Z)-3-(4-methoxyphenyl)-2-(2-methyl-3-phenylpropyl)-1-phenylpenta-2,4-dienyl]-4-methylbenzenesulfonamide

C35H37NO3S — CID 164671768

About N-[(1R,2Z)-3-(4-methoxyphenyl)-2-(2-methyl-3-phenylpropyl)-1-phenylpenta-2,4-dienyl]-4-methylbenzenesulfonamide

N-[(1R,2Z)-3-(4-methoxyphenyl)-2-(2-methyl-3-phenylpropyl)-1-phenylpenta-2,4-dienyl]-4-methylbenzenesulfonamide (PubChem CID 164671768) has the molecular formula C35H37NO3S and a molecular weight of 551.75 g/mol. Its IUPAC name is N-[(1R,2Z)-3-(4-methoxyphenyl)-2-(2-methyl-3-phenylpropyl)-1-phenylpenta-2,4-dienyl]-4-methylbenzenesulfonamide.

Molecular Properties

• Compound Name: N-[(1R,2Z)-3-(4-methoxyphenyl)-2-(2-methyl-3-phenylpropyl)-1-phenylpenta-2,4-dienyl]-4-methylbenzenesulfonamide
• PubChem CID: 164671768
• Molecular Formula: C35H37NO3S
• Molecular Weight: 551.75 g/mol
• Exact Mass: 551.25
• IUPAC Name: N-[(1R,2Z)-3-(4-methoxyphenyl)-2-(2-methyl-3-phenylpropyl)-1-phenylpenta-2,4-dienyl]-4-methylbenzenesulfonamide
• SMILES: C=C/C(=C(\CC(C)Cc1ccccc1)[C@H](NS(=O)(=O)c1ccc(C)cc1)c1ccccc1)c1ccc(OC)cc1
• InChI: InChI=1S/C35H37NO3S/c1-5-33(29-18-20-31(39-4)21-19-29)34(25-27(3)24-28-12-8-6-9-13-28)35(30-14-10-7-11-15-30)36-40(37,38)32-22-16-26(2)17-23-32/h5-23,27,35-36H,1,24-25H2,2-4H3/b34-33-/t27?,35-/m1/s1
• InChIKey: DVCMQCYMGVZZBC-ZMLJJUEGSA-N
• XLogP: 7.93
• TPSA: 55.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.75
LogP ≤ 5	7.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2Z)-3-(4-methoxyphenyl)-2-(2-methyl-3-phenylpropyl)-1-phenylpenta-2,4-dienyl]-4-methylbenzenesulfonamide?

The IUPAC name of N-[(1R,2Z)-3-(4-methoxyphenyl)-2-(2-methyl-3-phenylpropyl)-1-phenylpenta-2,4-dienyl]-4-methylbenzenesulfonamide (CID 164671768) is N-[(1R,2Z)-3-(4-methoxyphenyl)-2-(2-methyl-3-phenylpropyl)-1-phenylpenta-2,4-dienyl]-4-methylbenzenesulfonamide.

What is the SMILES notation for N-[(1R,2Z)-3-(4-methoxyphenyl)-2-(2-methyl-3-phenylpropyl)-1-phenylpenta-2,4-dienyl]-4-methylbenzenesulfonamide?

The canonical SMILES for N-[(1R,2Z)-3-(4-methoxyphenyl)-2-(2-methyl-3-phenylpropyl)-1-phenylpenta-2,4-dienyl]-4-methylbenzenesulfonamide is C=C/C(=C(\CC(C)Cc1ccccc1)[C@H](NS(=O)(=O)c1ccc(C)cc1)c1ccccc1)c1ccc(OC)cc1.

What is the InChIKey of N-[(1R,2Z)-3-(4-methoxyphenyl)-2-(2-methyl-3-phenylpropyl)-1-phenylpenta-2,4-dienyl]-4-methylbenzenesulfonamide?

The InChIKey is DVCMQCYMGVZZBC-ZMLJJUEGSA-N. The full InChI is InChI=1S/C35H37NO3S/c1-5-33(29-18-20-31(39-4)21-19-29)34(25-27(3)24-28-12-8-6-9-13-28)35(30-14-10-7-11-15-30)36-40(37,38)32-22-16-26(2)17-23-32/h5-23,27,35-36H,1,24-25H2,2-4H3/b34-33-/t27?,35-/m1/s1.

What are the key properties of N-[(1R,2Z)-3-(4-methoxyphenyl)-2-(2-methyl-3-phenylpropyl)-1-phenylpenta-2,4-dienyl]-4-methylbenzenesulfonamide?

N-[(1R,2Z)-3-(4-methoxyphenyl)-2-(2-methyl-3-phenylpropyl)-1-phenylpenta-2,4-dienyl]-4-methylbenzenesulfonamide has a molecular weight of 551.75 g/mol, XLogP of 7.93, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,2Z)-3-(4-methoxyphenyl)-2-(2-methyl-3-phenylpropyl)-1-phenylpenta-2,4-dienyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 164671768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).