(E)-3-[4-(diethylsulfamoyl)phenyl]-N-(3-phenylsulfanylpropyl)prop-2-enamide

C22H28N2O3S2 — CID 26352530

IUPAC(E)-3-[4-(diethylsulfamoyl)phenyl]-N-(3-phenylsulfanylpropyl)prop-2-enamide
SMILESCCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)NCCCSc2ccccc2)cc1
InChIInChI=1S/C22H28N2O3S2/c1-3-24(4-2)29(26,27)21-14-11-19(12-15-21)13-16-22(25)23-17-8-18-28-20-9-6-5-7-10-20/h5-7,9-16H,3-4,8,17-18H2,1-2H3,(H,23,25)/b16-13+
InChIKeyUQIGQPWHLROYPH-DTQAZKPQSA-N
MW432.61 g/mol
LogP4.03
Rot. Bonds11

About (E)-3-[4-(diethylsulfamoyl)phenyl]-N-(3-phenylsulfanylpropyl)prop-2-enamide

(E)-3-[4-(diethylsulfamoyl)phenyl]-N-(3-phenylsulfanylpropyl)prop-2-enamide (PubChem CID 26352530) has the molecular formula C22H28N2O3S2 and a molecular weight of 432.61 g/mol. Its IUPAC name is (E)-3-[4-(diethylsulfamoyl)phenyl]-N-(3-phenylsulfanylpropyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-(diethylsulfamoyl)phenyl]-N-(3-phenylsulfanylpropyl)prop-2-enamide
PubChem CID26352530
Molecular FormulaC22H28N2O3S2
Molecular Weight432.61 g/mol
Exact Mass432.15
IUPAC Name(E)-3-[4-(diethylsulfamoyl)phenyl]-N-(3-phenylsulfanylpropyl)prop-2-enamide
SMILESCCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)NCCCSc2ccccc2)cc1
InChIInChI=1S/C22H28N2O3S2/c1-3-24(4-2)29(26,27)21-14-11-19(12-15-21)13-16-22(25)23-17-8-18-28-20-9-6-5-7-10-20/h5-7,9-16H,3-4,8,17-18H2,1-2H3,(H,23,25)/b16-13+
InChIKeyUQIGQPWHLROYPH-DTQAZKPQSA-N
XLogP4.03
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.61
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-(3-anilinopropyl)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enamide
CID 72690429
2-chloro-5-(diethylsulfamoyl)-N-(3-phenylsulfanylpropyl)benzamide
CID 27828585
N-[4-(diethylsulfamoyl)phenyl]-4-phenylsulfanylbutanamide
CID 18075261
5-(diethylsulfamoyl)-2-fluoro-N-(3-phenylsulfanylpropyl)benzamide
CID 38766346
(E)-3-[4-(diethylsulfamoyl)phenyl]-N-(3-imidazol-1-ylpropyl)prop-2-enamide
CID 78780942
(E)-3-[4-(diethylsulfamoyl)phenyl]-N-prop-2-enylprop-2-enamide
CID 24641034
3-(4-nitrophenyl)-N-(2-phenylsulfanylethyl)prop-2-enamide
CID 2873741
3-phenyl-N-(3-pyridin-4-ylsulfanylpropyl)prop-2-enamide;hydrochloride
CID 67653231
3-[4-(diethylsulfamoyl)phenyl]-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]prop-2-enamide
CID 55706454
4-(diethylsulfamoyl)-1-methyl-N-(3-phenylsulfanylpropyl)pyrrole-2-carboxamide
CID 38570369
(E)-N-[(2R)-butan-2-yl]-3-[4-(diethylsulfamoyl)phenyl]prop-2-enamide
CID 8712954
(E)-N-[5-(diethylsulfamoyl)-2-methylphenyl]-3-phenylprop-2-enamide
CID 7688966

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(diethylsulfamoyl)phenyl]-N-(3-phenylsulfanylpropyl)prop-2-enamide?
The IUPAC name of (E)-3-[4-(diethylsulfamoyl)phenyl]-N-(3-phenylsulfanylpropyl)prop-2-enamide (CID 26352530) is (E)-3-[4-(diethylsulfamoyl)phenyl]-N-(3-phenylsulfanylpropyl)prop-2-enamide.
What is the SMILES notation for (E)-3-[4-(diethylsulfamoyl)phenyl]-N-(3-phenylsulfanylpropyl)prop-2-enamide?
The canonical SMILES for (E)-3-[4-(diethylsulfamoyl)phenyl]-N-(3-phenylsulfanylpropyl)prop-2-enamide is CCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)NCCCSc2ccccc2)cc1.
What is the InChIKey of (E)-3-[4-(diethylsulfamoyl)phenyl]-N-(3-phenylsulfanylpropyl)prop-2-enamide?
The InChIKey is UQIGQPWHLROYPH-DTQAZKPQSA-N. The full InChI is InChI=1S/C22H28N2O3S2/c1-3-24(4-2)29(26,27)21-14-11-19(12-15-21)13-16-22(25)23-17-8-18-28-20-9-6-5-7-10-20/h5-7,9-16H,3-4,8,17-18H2,1-2H3,(H,23,25)/b16-13+.
What are the key properties of (E)-3-[4-(diethylsulfamoyl)phenyl]-N-(3-phenylsulfanylpropyl)prop-2-enamide?
(E)-3-[4-(diethylsulfamoyl)phenyl]-N-(3-phenylsulfanylpropyl)prop-2-enamide has a molecular weight of 432.61 g/mol, XLogP of 4.03, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(diethylsulfamoyl)phenyl]-N-(3-phenylsulfanylpropyl)prop-2-enamide is sourced from PubChem (CID 26352530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).