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

C28H30FNO3S — CID 154713619

IUPACN-[(Z)-2-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxy]ethenyl]-4-methyl-N-[(E)-3-phenylprop-2-enyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(/C=C(\OC(C)(C)C)c2ccc(F)cc2)C/C=C/c2ccccc2)cc1
InChIInChI=1S/C28H30FNO3S/c1-22-12-18-26(19-13-22)34(31,32)30(20-8-11-23-9-6-5-7-10-23)21-27(33-28(2,3)4)24-14-16-25(29)17-15-24/h5-19,21H,20H2,1-4H3/b11-8+,27-21-
InChIKeyWTSWXYABPRMTDN-CIGRJTBESA-N
MW479.62 g/mol
LogP6.65
Rot. Bonds8

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

N-[(Z)-2-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxy]ethenyl]-4-methyl-N-[(E)-3-phenylprop-2-enyl]benzenesulfonamide (PubChem CID 154713619) has the molecular formula C28H30FNO3S and a molecular weight of 479.62 g/mol. Its IUPAC name is N-[(Z)-2-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxy]ethenyl]-4-methyl-N-[(E)-3-phenylprop-2-enyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[(Z)-2-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxy]ethenyl]-4-methyl-N-[(E)-3-phenylprop-2-enyl]benzenesulfonamide
PubChem CID154713619
Molecular FormulaC28H30FNO3S
Molecular Weight479.62 g/mol
Exact Mass479.19
IUPAC NameN-[(Z)-2-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxy]ethenyl]-4-methyl-N-[(E)-3-phenylprop-2-enyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(/C=C(\OC(C)(C)C)c2ccc(F)cc2)C/C=C/c2ccccc2)cc1
InChIInChI=1S/C28H30FNO3S/c1-22-12-18-26(19-13-22)34(31,32)30(20-8-11-23-9-6-5-7-10-23)21-27(33-28(2,3)4)24-14-16-25(29)17-15-24/h5-19,21H,20H2,1-4H3/b11-8+,27-21-
InChIKeyWTSWXYABPRMTDN-CIGRJTBESA-N
XLogP6.65
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.62
LogP ≤ 56.65
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 N-[(Z)-2-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxy]ethenyl]-4-methyl-N-[(E)-3-phenylprop-2-enyl]benzenesulfonamide?
The IUPAC name of N-[(Z)-2-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxy]ethenyl]-4-methyl-N-[(E)-3-phenylprop-2-enyl]benzenesulfonamide (CID 154713619) is N-[(Z)-2-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxy]ethenyl]-4-methyl-N-[(E)-3-phenylprop-2-enyl]benzenesulfonamide.
What is the SMILES notation for N-[(Z)-2-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxy]ethenyl]-4-methyl-N-[(E)-3-phenylprop-2-enyl]benzenesulfonamide?
The canonical SMILES for N-[(Z)-2-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxy]ethenyl]-4-methyl-N-[(E)-3-phenylprop-2-enyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)N(/C=C(\OC(C)(C)C)c2ccc(F)cc2)C/C=C/c2ccccc2)cc1.
What is the InChIKey of N-[(Z)-2-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxy]ethenyl]-4-methyl-N-[(E)-3-phenylprop-2-enyl]benzenesulfonamide?
The InChIKey is WTSWXYABPRMTDN-CIGRJTBESA-N. The full InChI is InChI=1S/C28H30FNO3S/c1-22-12-18-26(19-13-22)34(31,32)30(20-8-11-23-9-6-5-7-10-23)21-27(33-28(2,3)4)24-14-16-25(29)17-15-24/h5-19,21H,20H2,1-4H3/b11-8+,27-21-.
What are the key properties of N-[(Z)-2-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxy]ethenyl]-4-methyl-N-[(E)-3-phenylprop-2-enyl]benzenesulfonamide?
N-[(Z)-2-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxy]ethenyl]-4-methyl-N-[(E)-3-phenylprop-2-enyl]benzenesulfonamide has a molecular weight of 479.62 g/mol, XLogP of 6.65, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-2-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxy]ethenyl]-4-methyl-N-[(E)-3-phenylprop-2-enyl]benzenesulfonamide is sourced from PubChem (CID 154713619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).