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

C22H27N3O4S — CID 46551494

IUPAC(E)-N-(4-acetamido-3-methylphenyl)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enamide
SMILESCCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)Nc2ccc(NC(C)=O)c(C)c2)cc1
InChIInChI=1S/C22H27N3O4S/c1-5-25(6-2)30(28,29)20-11-7-18(8-12-20)9-14-22(27)24-19-10-13-21(16(3)15-19)23-17(4)26/h7-15H,5-6H2,1-4H3,(H,23,26)(H,24,27)/b14-9+
InChIKeyOZAABBXATMHDRD-NTEUORMPSA-N
MW429.54 g/mol
LogP3.64
Rot. Bonds8

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

(E)-N-(4-acetamido-3-methylphenyl)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enamide (PubChem CID 46551494) has the molecular formula C22H27N3O4S and a molecular weight of 429.54 g/mol. Its IUPAC name is (E)-N-(4-acetamido-3-methylphenyl)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(4-acetamido-3-methylphenyl)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enamide
PubChem CID46551494
Molecular FormulaC22H27N3O4S
Molecular Weight429.54 g/mol
Exact Mass429.17
IUPAC Name(E)-N-(4-acetamido-3-methylphenyl)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enamide
SMILESCCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)Nc2ccc(NC(C)=O)c(C)c2)cc1
InChIInChI=1S/C22H27N3O4S/c1-5-25(6-2)30(28,29)20-11-7-18(8-12-20)9-14-22(27)24-19-10-13-21(16(3)15-19)23-17(4)26/h7-15H,5-6H2,1-4H3,(H,23,26)(H,24,27)/b14-9+
InChIKeyOZAABBXATMHDRD-NTEUORMPSA-N
XLogP3.64
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.54
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(5-acetamido-2-chlorophenyl)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enamide
CID 55916341
(E)-3-(4-acetamidophenyl)-N-[3-(diethylsulfamoyl)-4-methylphenyl]prop-2-enamide
CID 31253612
(E)-N-[4-(diethylsulfamoyl)phenyl]-3-(4-fluorophenyl)prop-2-enamide
CID 1314257
(E)-3-[4-(diethylsulfamoyl)phenyl]-N-(4-sulfamoylphenyl)prop-2-enamide
CID 24640586
N-[4-(diethylsulfamoyl)phenyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 1293099
(E)-N-[4-(diethylsulfamoyl)phenyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 2330150
(E)-N-[4-(diethylsulfamoyl)phenyl]-3-(3-fluorophenyl)prop-2-enamide
CID 7760313
N-(4-acetamido-3-methylphenyl)-2-chloro-5-(diethylsulfamoyl)benzamide
CID 46550803
N-(3-cyanophenyl)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enamide
CID 71904739
3-[4-(diethylsulfamoyl)phenyl]-N-(2-methyl-5-nitrophenyl)prop-2-enamide
CID 78783898
(E)-N-[5-(diethylsulfamoyl)-2-methylphenyl]-3-phenylprop-2-enamide
CID 7688966
(E)-3-[4-(diethylsulfamoyl)phenyl]-N-(6-methoxy-3-pyridinyl)prop-2-enamide
CID 7550836

Frequently Asked Questions

What is the IUPAC name of (E)-N-(4-acetamido-3-methylphenyl)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-(4-acetamido-3-methylphenyl)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enamide (CID 46551494) is (E)-N-(4-acetamido-3-methylphenyl)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-(4-acetamido-3-methylphenyl)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-(4-acetamido-3-methylphenyl)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enamide is CCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)Nc2ccc(NC(C)=O)c(C)c2)cc1.
What is the InChIKey of (E)-N-(4-acetamido-3-methylphenyl)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enamide?
The InChIKey is OZAABBXATMHDRD-NTEUORMPSA-N. The full InChI is InChI=1S/C22H27N3O4S/c1-5-25(6-2)30(28,29)20-11-7-18(8-12-20)9-14-22(27)24-19-10-13-21(16(3)15-19)23-17(4)26/h7-15H,5-6H2,1-4H3,(H,23,26)(H,24,27)/b14-9+.
What are the key properties of (E)-N-(4-acetamido-3-methylphenyl)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enamide?
(E)-N-(4-acetamido-3-methylphenyl)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enamide has a molecular weight of 429.54 g/mol, XLogP of 3.64, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(4-acetamido-3-methylphenyl)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enamide is sourced from PubChem (CID 46551494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).