3-(2,4-dimethylphenyl)-N-[4-(thiophen-2-ylsulfamoyl)phenyl]prop-2-enamide

C21H20N2O3S2 — CID 76825463

IUPAC3-(2,4-dimethylphenyl)-N-[4-(thiophen-2-ylsulfamoyl)phenyl]prop-2-enamide
SMILESCc1ccc(C=CC(=O)Nc2ccc(S(=O)(=O)Nc3cccs3)cc2)c(C)c1
InChIInChI=1S/C21H20N2O3S2/c1-15-5-6-17(16(2)14-15)7-12-20(24)22-18-8-10-19(11-9-18)28(25,26)23-21-4-3-13-27-21/h3-14,23H,1-2H3,(H,22,24)
InChIKeyBLZWQLTULWXPAA-UHFFFAOYSA-N
MW412.54 g/mol
LogP4.82
Rot. Bonds6

About 3-(2,4-dimethylphenyl)-N-[4-(thiophen-2-ylsulfamoyl)phenyl]prop-2-enamide

3-(2,4-dimethylphenyl)-N-[4-(thiophen-2-ylsulfamoyl)phenyl]prop-2-enamide (PubChem CID 76825463) has the molecular formula C21H20N2O3S2 and a molecular weight of 412.54 g/mol. Its IUPAC name is 3-(2,4-dimethylphenyl)-N-[4-(thiophen-2-ylsulfamoyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name3-(2,4-dimethylphenyl)-N-[4-(thiophen-2-ylsulfamoyl)phenyl]prop-2-enamide
PubChem CID76825463
Molecular FormulaC21H20N2O3S2
Molecular Weight412.54 g/mol
Exact Mass412.09
IUPAC Name3-(2,4-dimethylphenyl)-N-[4-(thiophen-2-ylsulfamoyl)phenyl]prop-2-enamide
SMILESCc1ccc(C=CC(=O)Nc2ccc(S(=O)(=O)Nc3cccs3)cc2)c(C)c1
InChIInChI=1S/C21H20N2O3S2/c1-15-5-6-17(16(2)14-15)7-12-20(24)22-18-8-10-19(11-9-18)28(25,26)23-21-4-3-13-27-21/h3-14,23H,1-2H3,(H,22,24)
InChIKeyBLZWQLTULWXPAA-UHFFFAOYSA-N
XLogP4.82
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.54
LogP ≤ 54.82
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

(E)-3-(2,4-dimethylphenyl)-N-thiophen-3-ylprop-2-enamide
CID 86973808
3-(2-methylphenyl)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]prop-2-enamide
CID 72530822
3-(2,4-dichlorophenyl)-N-[4-[(4-methylphenyl)sulfonylamino]phenyl]prop-2-enamide
CID 3708670
(E)-N-[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]-3-naphthalen-1-ylprop-2-enamide
CID 6128957
3-(3-methylphenyl)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]prop-2-enamide
CID 72530821
(E)-N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-thiophen-2-ylprop-2-enamide
CID 1144784
(E)-N-[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]-3-(4-methylphenyl)prop-2-enamide
CID 6128596
N-[4-[(3-methylphenyl)sulfamoyl]phenyl]-3-phenylprop-2-enamide
CID 1329810
(E)-3-(2,4-dimethylphenyl)-N-[2-methoxy-5-[(2-methoxyphenyl)sulfamoyl]phenyl]prop-2-enamide
CID 24635981
(E)-N-[4-[(3-chloro-4-methylphenyl)sulfamoyl]phenyl]-3-(2,4-dichlorophenyl)prop-2-enamide
CID 126186388
N-[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 3982456
(E)-3-(3-chlorophenyl)-N-[4-[(4-methylphenyl)sulfonylamino]phenyl]prop-2-enamide
CID 1220149

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethylphenyl)-N-[4-(thiophen-2-ylsulfamoyl)phenyl]prop-2-enamide?
The IUPAC name of 3-(2,4-dimethylphenyl)-N-[4-(thiophen-2-ylsulfamoyl)phenyl]prop-2-enamide (CID 76825463) is 3-(2,4-dimethylphenyl)-N-[4-(thiophen-2-ylsulfamoyl)phenyl]prop-2-enamide.
What is the SMILES notation for 3-(2,4-dimethylphenyl)-N-[4-(thiophen-2-ylsulfamoyl)phenyl]prop-2-enamide?
The canonical SMILES for 3-(2,4-dimethylphenyl)-N-[4-(thiophen-2-ylsulfamoyl)phenyl]prop-2-enamide is Cc1ccc(C=CC(=O)Nc2ccc(S(=O)(=O)Nc3cccs3)cc2)c(C)c1.
What is the InChIKey of 3-(2,4-dimethylphenyl)-N-[4-(thiophen-2-ylsulfamoyl)phenyl]prop-2-enamide?
The InChIKey is BLZWQLTULWXPAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O3S2/c1-15-5-6-17(16(2)14-15)7-12-20(24)22-18-8-10-19(11-9-18)28(25,26)23-21-4-3-13-27-21/h3-14,23H,1-2H3,(H,22,24).
What are the key properties of 3-(2,4-dimethylphenyl)-N-[4-(thiophen-2-ylsulfamoyl)phenyl]prop-2-enamide?
3-(2,4-dimethylphenyl)-N-[4-(thiophen-2-ylsulfamoyl)phenyl]prop-2-enamide has a molecular weight of 412.54 g/mol, XLogP of 4.82, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethylphenyl)-N-[4-(thiophen-2-ylsulfamoyl)phenyl]prop-2-enamide is sourced from PubChem (CID 76825463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).