(E)-N-[(3,4-dichlorophenyl)methyl]-3-[4-(ethylsulfamoyl)phenyl]-N-propan-2-ylprop-2-enamide

C21H24Cl2N2O3S — CID 98917558

IUPAC(E)-N-[(3,4-dichlorophenyl)methyl]-3-[4-(ethylsulfamoyl)phenyl]-N-propan-2-ylprop-2-enamide
SMILESCCNS(=O)(=O)c1ccc(/C=C/C(=O)N(Cc2ccc(Cl)c(Cl)c2)C(C)C)cc1
InChIInChI=1S/C21H24Cl2N2O3S/c1-4-24-29(27,28)18-9-5-16(6-10-18)8-12-21(26)25(15(2)3)14-17-7-11-19(22)20(23)13-17/h5-13,15,24H,4,14H2,1-3H3/b12-8+
InChIKeyCGUKZLQNENJWEI-XYOKQWHBSA-N
MW455.41 g/mol
LogP4.74
Rot. Bonds8

About (E)-N-[(3,4-dichlorophenyl)methyl]-3-[4-(ethylsulfamoyl)phenyl]-N-propan-2-ylprop-2-enamide

(E)-N-[(3,4-dichlorophenyl)methyl]-3-[4-(ethylsulfamoyl)phenyl]-N-propan-2-ylprop-2-enamide (PubChem CID 98917558) has the molecular formula C21H24Cl2N2O3S and a molecular weight of 455.41 g/mol. Its IUPAC name is (E)-N-[(3,4-dichlorophenyl)methyl]-3-[4-(ethylsulfamoyl)phenyl]-N-propan-2-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(3,4-dichlorophenyl)methyl]-3-[4-(ethylsulfamoyl)phenyl]-N-propan-2-ylprop-2-enamide
PubChem CID98917558
Molecular FormulaC21H24Cl2N2O3S
Molecular Weight455.41 g/mol
Exact Mass454.09
IUPAC Name(E)-N-[(3,4-dichlorophenyl)methyl]-3-[4-(ethylsulfamoyl)phenyl]-N-propan-2-ylprop-2-enamide
SMILESCCNS(=O)(=O)c1ccc(/C=C/C(=O)N(Cc2ccc(Cl)c(Cl)c2)C(C)C)cc1
InChIInChI=1S/C21H24Cl2N2O3S/c1-4-24-29(27,28)18-9-5-16(6-10-18)8-12-21(26)25(15(2)3)14-17-7-11-19(22)20(23)13-17/h5-13,15,24H,4,14H2,1-3H3/b12-8+
InChIKeyCGUKZLQNENJWEI-XYOKQWHBSA-N
XLogP4.74
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.41
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(1,3-benzoxazol-2-yl)-N-[(3,4-dichlorophenyl)methyl]-N-propan-2-ylprop-2-enamide
CID 60533662
N-[(3,4-dichlorophenyl)methyl]-3-(ethylamino)-N-propan-2-ylbutanamide
CID 62837617
(E)-N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-3-[4-(ethylsulfamoyl)phenyl]prop-2-enamide
CID 55678594
[3-[[3-phenylprop-2-enoyl(propan-2-yl)amino]methyl]phenyl] ethanesulfonate
CID 4061044
2-bromo-N-[(3,4-dichlorophenyl)methyl]-N-propan-2-ylpropanamide
CID 107904496
N-[(3,4-dichlorophenyl)methyl]-3-[(4-ethoxyphenyl)sulfonylamino]-N-methylpropanamide
CID 26622464
4-chloro-N-ethyl-3-(2-methylpropanoyl)benzenesulfonamide
CID 142910845
N-[(3,4-dichlorophenyl)methyl]-N-[3-(dimethylamino)propyl]-3-[4-(methanesulfonamido)phenyl]prop-2-enamide
CID 76870664
2-bromo-N-[(3,4-dichlorophenyl)methyl]-3-methyl-N-propan-2-ylbutanamide
CID 63463541
N-[(3,4-dichlorophenyl)methyl]-4-(2-methylpropyl)benzenesulfonamide
CID 19680647
N-[(3,4-dichlorophenyl)methyl]-2-methyl-3-(methylamino)-N-propan-2-ylpropanamide;hydrochloride
CID 119740289
methyl 3-[3-(3,4-dichlorophenyl)prop-2-enoyl-methylamino]propanoate
CID 76909923

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(3,4-dichlorophenyl)methyl]-3-[4-(ethylsulfamoyl)phenyl]-N-propan-2-ylprop-2-enamide?
The IUPAC name of (E)-N-[(3,4-dichlorophenyl)methyl]-3-[4-(ethylsulfamoyl)phenyl]-N-propan-2-ylprop-2-enamide (CID 98917558) is (E)-N-[(3,4-dichlorophenyl)methyl]-3-[4-(ethylsulfamoyl)phenyl]-N-propan-2-ylprop-2-enamide.
What is the SMILES notation for (E)-N-[(3,4-dichlorophenyl)methyl]-3-[4-(ethylsulfamoyl)phenyl]-N-propan-2-ylprop-2-enamide?
The canonical SMILES for (E)-N-[(3,4-dichlorophenyl)methyl]-3-[4-(ethylsulfamoyl)phenyl]-N-propan-2-ylprop-2-enamide is CCNS(=O)(=O)c1ccc(/C=C/C(=O)N(Cc2ccc(Cl)c(Cl)c2)C(C)C)cc1.
What is the InChIKey of (E)-N-[(3,4-dichlorophenyl)methyl]-3-[4-(ethylsulfamoyl)phenyl]-N-propan-2-ylprop-2-enamide?
The InChIKey is CGUKZLQNENJWEI-XYOKQWHBSA-N. The full InChI is InChI=1S/C21H24Cl2N2O3S/c1-4-24-29(27,28)18-9-5-16(6-10-18)8-12-21(26)25(15(2)3)14-17-7-11-19(22)20(23)13-17/h5-13,15,24H,4,14H2,1-3H3/b12-8+.
What are the key properties of (E)-N-[(3,4-dichlorophenyl)methyl]-3-[4-(ethylsulfamoyl)phenyl]-N-propan-2-ylprop-2-enamide?
(E)-N-[(3,4-dichlorophenyl)methyl]-3-[4-(ethylsulfamoyl)phenyl]-N-propan-2-ylprop-2-enamide has a molecular weight of 455.41 g/mol, XLogP of 4.74, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(3,4-dichlorophenyl)methyl]-3-[4-(ethylsulfamoyl)phenyl]-N-propan-2-ylprop-2-enamide is sourced from PubChem (CID 98917558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).