(E)-N-[3-(dimethylsulfamoyl)-4-methylphenyl]-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide

C22H27N3O6S2 — CID 6057273

IUPAC(E)-N-[3-(dimethylsulfamoyl)-4-methylphenyl]-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide
SMILESCc1ccc(NC(=O)/C=C/c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1S(=O)(=O)N(C)C
InChIInChI=1S/C22H27N3O6S2/c1-17-4-8-19(16-21(17)33(29,30)24(2)3)23-22(26)11-7-18-5-9-20(10-6-18)32(27,28)25-12-14-31-15-13-25/h4-11,16H,12-15H2,1-3H3,(H,23,26)/b11-7+
InChIKeyPXYBEVOAPNDRKD-YRNVUSSQSA-N
MW493.61 g/mol
LogP1.92
Rot. Bonds7

About (E)-N-[3-(dimethylsulfamoyl)-4-methylphenyl]-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide

(E)-N-[3-(dimethylsulfamoyl)-4-methylphenyl]-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide (PubChem CID 6057273) has the molecular formula C22H27N3O6S2 and a molecular weight of 493.61 g/mol. Its IUPAC name is (E)-N-[3-(dimethylsulfamoyl)-4-methylphenyl]-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-(dimethylsulfamoyl)-4-methylphenyl]-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide
PubChem CID6057273
Molecular FormulaC22H27N3O6S2
Molecular Weight493.61 g/mol
Exact Mass493.13
IUPAC Name(E)-N-[3-(dimethylsulfamoyl)-4-methylphenyl]-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide
SMILESCc1ccc(NC(=O)/C=C/c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1S(=O)(=O)N(C)C
InChIInChI=1S/C22H27N3O6S2/c1-17-4-8-19(16-21(17)33(29,30)24(2)3)23-22(26)11-7-18-5-9-20(10-6-18)32(27,28)25-12-14-31-15-13-25/h4-11,16H,12-15H2,1-3H3,(H,23,26)/b11-7+
InChIKeyPXYBEVOAPNDRKD-YRNVUSSQSA-N
XLogP1.92
TPSA113.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.61
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-(dimethylsulfamoyl)-4-methylphenyl]-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[3-(dimethylsulfamoyl)-4-methylphenyl]-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide (CID 6057273) is (E)-N-[3-(dimethylsulfamoyl)-4-methylphenyl]-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[3-(dimethylsulfamoyl)-4-methylphenyl]-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[3-(dimethylsulfamoyl)-4-methylphenyl]-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide is Cc1ccc(NC(=O)/C=C/c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1S(=O)(=O)N(C)C.
What is the InChIKey of (E)-N-[3-(dimethylsulfamoyl)-4-methylphenyl]-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide?
The InChIKey is PXYBEVOAPNDRKD-YRNVUSSQSA-N. The full InChI is InChI=1S/C22H27N3O6S2/c1-17-4-8-19(16-21(17)33(29,30)24(2)3)23-22(26)11-7-18-5-9-20(10-6-18)32(27,28)25-12-14-31-15-13-25/h4-11,16H,12-15H2,1-3H3,(H,23,26)/b11-7+.
What are the key properties of (E)-N-[3-(dimethylsulfamoyl)-4-methylphenyl]-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide?
(E)-N-[3-(dimethylsulfamoyl)-4-methylphenyl]-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide has a molecular weight of 493.61 g/mol, XLogP of 1.92, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-(dimethylsulfamoyl)-4-methylphenyl]-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide is sourced from PubChem (CID 6057273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).