N-benzyl-N-[(1Z)-1-(4-methylphenyl)-2-phenylpenta-1,4-dienyl]methanesulfonamide

C26H27NO2S — CID 56648632

IUPACN-benzyl-N-[(1Z)-1-(4-methylphenyl)-2-phenylpenta-1,4-dienyl]methanesulfonamide
SMILESC=CC/C(=C(\c1ccc(C)cc1)N(Cc1ccccc1)S(C)(=O)=O)c1ccccc1
InChIInChI=1S/C26H27NO2S/c1-4-11-25(23-14-9-6-10-15-23)26(24-18-16-21(2)17-19-24)27(30(3,28)29)20-22-12-7-5-8-13-22/h4-10,12-19H,1,11,20H2,2-3H3/b26-25-
InChIKeyPIGDURHLIUYYFG-QPLCGJKRSA-N
MW417.57 g/mol
LogP5.90
Rot. Bonds8

About N-benzyl-N-[(1Z)-1-(4-methylphenyl)-2-phenylpenta-1,4-dienyl]methanesulfonamide

N-benzyl-N-[(1Z)-1-(4-methylphenyl)-2-phenylpenta-1,4-dienyl]methanesulfonamide (PubChem CID 56648632) has the molecular formula C26H27NO2S and a molecular weight of 417.57 g/mol. Its IUPAC name is N-benzyl-N-[(1Z)-1-(4-methylphenyl)-2-phenylpenta-1,4-dienyl]methanesulfonamide.

Molecular Properties

Compound NameN-benzyl-N-[(1Z)-1-(4-methylphenyl)-2-phenylpenta-1,4-dienyl]methanesulfonamide
PubChem CID56648632
Molecular FormulaC26H27NO2S
Molecular Weight417.57 g/mol
Exact Mass417.18
IUPAC NameN-benzyl-N-[(1Z)-1-(4-methylphenyl)-2-phenylpenta-1,4-dienyl]methanesulfonamide
SMILESC=CC/C(=C(\c1ccc(C)cc1)N(Cc1ccccc1)S(C)(=O)=O)c1ccccc1
InChIInChI=1S/C26H27NO2S/c1-4-11-25(23-14-9-6-10-15-23)26(24-18-16-21(2)17-19-24)27(30(3,28)29)20-22-12-7-5-8-13-22/h4-10,12-19H,1,11,20H2,2-3H3/b26-25-
InChIKeyPIGDURHLIUYYFG-QPLCGJKRSA-N
XLogP5.90
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.57
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[(1Z)-1-(4-methylphenyl)-2-phenylpenta-1,4-dienyl]methanesulfonamide?
The IUPAC name of N-benzyl-N-[(1Z)-1-(4-methylphenyl)-2-phenylpenta-1,4-dienyl]methanesulfonamide (CID 56648632) is N-benzyl-N-[(1Z)-1-(4-methylphenyl)-2-phenylpenta-1,4-dienyl]methanesulfonamide.
What is the SMILES notation for N-benzyl-N-[(1Z)-1-(4-methylphenyl)-2-phenylpenta-1,4-dienyl]methanesulfonamide?
The canonical SMILES for N-benzyl-N-[(1Z)-1-(4-methylphenyl)-2-phenylpenta-1,4-dienyl]methanesulfonamide is C=CC/C(=C(\c1ccc(C)cc1)N(Cc1ccccc1)S(C)(=O)=O)c1ccccc1.
What is the InChIKey of N-benzyl-N-[(1Z)-1-(4-methylphenyl)-2-phenylpenta-1,4-dienyl]methanesulfonamide?
The InChIKey is PIGDURHLIUYYFG-QPLCGJKRSA-N. The full InChI is InChI=1S/C26H27NO2S/c1-4-11-25(23-14-9-6-10-15-23)26(24-18-16-21(2)17-19-24)27(30(3,28)29)20-22-12-7-5-8-13-22/h4-10,12-19H,1,11,20H2,2-3H3/b26-25-.
What are the key properties of N-benzyl-N-[(1Z)-1-(4-methylphenyl)-2-phenylpenta-1,4-dienyl]methanesulfonamide?
N-benzyl-N-[(1Z)-1-(4-methylphenyl)-2-phenylpenta-1,4-dienyl]methanesulfonamide has a molecular weight of 417.57 g/mol, XLogP of 5.90, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[(1Z)-1-(4-methylphenyl)-2-phenylpenta-1,4-dienyl]methanesulfonamide is sourced from PubChem (CID 56648632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).