4-methyl-N-[(Z)-2-[(2-methylpropan-2-yl)oxy]-2-phenylethenyl]-N-[(E)-3-phenylprop-2-enyl]benzenesulfonamide

C28H31NO3S — CID 154714567

IUPAC4-methyl-N-[(Z)-2-[(2-methylpropan-2-yl)oxy]-2-phenylethenyl]-N-[(E)-3-phenylprop-2-enyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(/C=C(\OC(C)(C)C)c2ccccc2)C/C=C/c2ccccc2)cc1
InChIInChI=1S/C28H31NO3S/c1-23-17-19-26(20-18-23)33(30,31)29(21-11-14-24-12-7-5-8-13-24)22-27(32-28(2,3)4)25-15-9-6-10-16-25/h5-20,22H,21H2,1-4H3/b14-11+,27-22-
InChIKeySSAFWZOSFYZAMS-XJEYCMEFSA-N
MW461.63 g/mol
LogP6.51
Rot. Bonds8

About 4-methyl-N-[(Z)-2-[(2-methylpropan-2-yl)oxy]-2-phenylethenyl]-N-[(E)-3-phenylprop-2-enyl]benzenesulfonamide

4-methyl-N-[(Z)-2-[(2-methylpropan-2-yl)oxy]-2-phenylethenyl]-N-[(E)-3-phenylprop-2-enyl]benzenesulfonamide (PubChem CID 154714567) has the molecular formula C28H31NO3S and a molecular weight of 461.63 g/mol. Its IUPAC name is 4-methyl-N-[(Z)-2-[(2-methylpropan-2-yl)oxy]-2-phenylethenyl]-N-[(E)-3-phenylprop-2-enyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[(Z)-2-[(2-methylpropan-2-yl)oxy]-2-phenylethenyl]-N-[(E)-3-phenylprop-2-enyl]benzenesulfonamide
PubChem CID154714567
Molecular FormulaC28H31NO3S
Molecular Weight461.63 g/mol
Exact Mass461.20
IUPAC Name4-methyl-N-[(Z)-2-[(2-methylpropan-2-yl)oxy]-2-phenylethenyl]-N-[(E)-3-phenylprop-2-enyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(/C=C(\OC(C)(C)C)c2ccccc2)C/C=C/c2ccccc2)cc1
InChIInChI=1S/C28H31NO3S/c1-23-17-19-26(20-18-23)33(30,31)29(21-11-14-24-12-7-5-8-13-24)22-27(32-28(2,3)4)25-15-9-6-10-16-25/h5-20,22H,21H2,1-4H3/b14-11+,27-22-
InChIKeySSAFWZOSFYZAMS-XJEYCMEFSA-N
XLogP6.51
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.63
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[(Z)-2-[(2-methylpropan-2-yl)oxy]-2-phenylethenyl]-N-[(E)-3-phenylprop-2-enyl]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[(Z)-2-[(2-methylpropan-2-yl)oxy]-2-phenylethenyl]-N-[(E)-3-phenylprop-2-enyl]benzenesulfonamide (CID 154714567) is 4-methyl-N-[(Z)-2-[(2-methylpropan-2-yl)oxy]-2-phenylethenyl]-N-[(E)-3-phenylprop-2-enyl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[(Z)-2-[(2-methylpropan-2-yl)oxy]-2-phenylethenyl]-N-[(E)-3-phenylprop-2-enyl]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[(Z)-2-[(2-methylpropan-2-yl)oxy]-2-phenylethenyl]-N-[(E)-3-phenylprop-2-enyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)N(/C=C(\OC(C)(C)C)c2ccccc2)C/C=C/c2ccccc2)cc1.
What is the InChIKey of 4-methyl-N-[(Z)-2-[(2-methylpropan-2-yl)oxy]-2-phenylethenyl]-N-[(E)-3-phenylprop-2-enyl]benzenesulfonamide?
The InChIKey is SSAFWZOSFYZAMS-XJEYCMEFSA-N. The full InChI is InChI=1S/C28H31NO3S/c1-23-17-19-26(20-18-23)33(30,31)29(21-11-14-24-12-7-5-8-13-24)22-27(32-28(2,3)4)25-15-9-6-10-16-25/h5-20,22H,21H2,1-4H3/b14-11+,27-22-.
What are the key properties of 4-methyl-N-[(Z)-2-[(2-methylpropan-2-yl)oxy]-2-phenylethenyl]-N-[(E)-3-phenylprop-2-enyl]benzenesulfonamide?
4-methyl-N-[(Z)-2-[(2-methylpropan-2-yl)oxy]-2-phenylethenyl]-N-[(E)-3-phenylprop-2-enyl]benzenesulfonamide has a molecular weight of 461.63 g/mol, XLogP of 6.51, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[(Z)-2-[(2-methylpropan-2-yl)oxy]-2-phenylethenyl]-N-[(E)-3-phenylprop-2-enyl]benzenesulfonamide is sourced from PubChem (CID 154714567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).