(E)-3-(4-chloro-3-nitrophenyl)-N-[5-(dimethylsulfamoyl)-2,3-dimethylphenyl]prop-2-enamide

C19H20ClN3O5S — CID 26978104

IUPAC(E)-3-(4-chloro-3-nitrophenyl)-N-[5-(dimethylsulfamoyl)-2,3-dimethylphenyl]prop-2-enamide
SMILESCc1cc(S(=O)(=O)N(C)C)cc(NC(=O)/C=C/c2ccc(Cl)c([N+](=O)[O-])c2)c1C
InChIInChI=1S/C19H20ClN3O5S/c1-12-9-15(29(27,28)22(3)4)11-17(13(12)2)21-19(24)8-6-14-5-7-16(20)18(10-14)23(25)26/h5-11H,1-4H3,(H,21,24)/b8-6+
InChIKeyZDGHPSFNBKOIHZ-SOFGYWHQSA-N
MW437.91 g/mol
LogP3.77
Rot. Bonds6

About (E)-3-(4-chloro-3-nitrophenyl)-N-[5-(dimethylsulfamoyl)-2,3-dimethylphenyl]prop-2-enamide

(E)-3-(4-chloro-3-nitrophenyl)-N-[5-(dimethylsulfamoyl)-2,3-dimethylphenyl]prop-2-enamide (PubChem CID 26978104) has the molecular formula C19H20ClN3O5S and a molecular weight of 437.91 g/mol. Its IUPAC name is (E)-3-(4-chloro-3-nitrophenyl)-N-[5-(dimethylsulfamoyl)-2,3-dimethylphenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-chloro-3-nitrophenyl)-N-[5-(dimethylsulfamoyl)-2,3-dimethylphenyl]prop-2-enamide
PubChem CID26978104
Molecular FormulaC19H20ClN3O5S
Molecular Weight437.91 g/mol
Exact Mass437.08
IUPAC Name(E)-3-(4-chloro-3-nitrophenyl)-N-[5-(dimethylsulfamoyl)-2,3-dimethylphenyl]prop-2-enamide
SMILESCc1cc(S(=O)(=O)N(C)C)cc(NC(=O)/C=C/c2ccc(Cl)c([N+](=O)[O-])c2)c1C
InChIInChI=1S/C19H20ClN3O5S/c1-12-9-15(29(27,28)22(3)4)11-17(13(12)2)21-19(24)8-6-14-5-7-16(20)18(10-14)23(25)26/h5-11H,1-4H3,(H,21,24)/b8-6+
InChIKeyZDGHPSFNBKOIHZ-SOFGYWHQSA-N
XLogP3.77
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.91
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(4-chloro-3-nitrophenyl)-N-(3-methylsulfonylphenyl)prop-2-enamide
CID 27334931
(E)-3-(3,4-dichlorophenyl)-N-(2,3-dimethyl-5-sulfamoylphenyl)prop-2-enamide
CID 9141558
S-[2-[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]amino]phenyl] N,N-dimethylcarbamothioate
CID 56576785
3-(4-chloro-3-nitrophenyl)-N-(2-cyanophenyl)prop-2-enamide
CID 960318
(E)-N-(3-chloro-2-fluorophenyl)-3-(4-chloro-3-nitrophenyl)prop-2-enamide
CID 26309297
N-(5-chloro-2-methoxyphenyl)-3-(4-chloro-3-nitrophenyl)prop-2-enamide
CID 1327874
N-[4-[3-(4-chloro-3-nitrophenyl)prop-2-enoylamino]phenyl]-2-methylpropanamide
CID 3843470
3-(3,4-dichlorophenyl)-N-(4-methyl-3-nitrophenyl)prop-2-enamide
CID 1313034
(E)-3-(4-chloro-3-nitrophenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 16959449
3-(4-chloro-3-nitrophenyl)-N-[4-chloro-2-(trifluoromethyl)phenyl]prop-2-enamide
CID 4512953
2-chloro-5-[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]amino]benzoic acid
CID 28677711
N-(3-chloro-4-fluorophenyl)-3-(4-chloro-3-nitrophenyl)prop-2-enamide
CID 1327932

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-chloro-3-nitrophenyl)-N-[5-(dimethylsulfamoyl)-2,3-dimethylphenyl]prop-2-enamide?
The IUPAC name of (E)-3-(4-chloro-3-nitrophenyl)-N-[5-(dimethylsulfamoyl)-2,3-dimethylphenyl]prop-2-enamide (CID 26978104) is (E)-3-(4-chloro-3-nitrophenyl)-N-[5-(dimethylsulfamoyl)-2,3-dimethylphenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(4-chloro-3-nitrophenyl)-N-[5-(dimethylsulfamoyl)-2,3-dimethylphenyl]prop-2-enamide?
The canonical SMILES for (E)-3-(4-chloro-3-nitrophenyl)-N-[5-(dimethylsulfamoyl)-2,3-dimethylphenyl]prop-2-enamide is Cc1cc(S(=O)(=O)N(C)C)cc(NC(=O)/C=C/c2ccc(Cl)c([N+](=O)[O-])c2)c1C.
What is the InChIKey of (E)-3-(4-chloro-3-nitrophenyl)-N-[5-(dimethylsulfamoyl)-2,3-dimethylphenyl]prop-2-enamide?
The InChIKey is ZDGHPSFNBKOIHZ-SOFGYWHQSA-N. The full InChI is InChI=1S/C19H20ClN3O5S/c1-12-9-15(29(27,28)22(3)4)11-17(13(12)2)21-19(24)8-6-14-5-7-16(20)18(10-14)23(25)26/h5-11H,1-4H3,(H,21,24)/b8-6+.
What are the key properties of (E)-3-(4-chloro-3-nitrophenyl)-N-[5-(dimethylsulfamoyl)-2,3-dimethylphenyl]prop-2-enamide?
(E)-3-(4-chloro-3-nitrophenyl)-N-[5-(dimethylsulfamoyl)-2,3-dimethylphenyl]prop-2-enamide has a molecular weight of 437.91 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-chloro-3-nitrophenyl)-N-[5-(dimethylsulfamoyl)-2,3-dimethylphenyl]prop-2-enamide is sourced from PubChem (CID 26978104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).