(E)-N-[[2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(2-hydroxyethyl)amino]phenyl]methyl]-N-methyl-3-[4-(trifluoromethyl)phenyl]prop-2-enamide

C28H27F3N2O6S — CID 155552600

IUPAC(E)-N-[[2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(2-hydroxyethyl)amino]phenyl]methyl]-N-methyl-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCN(Cc1ccccc1N(CCO)S(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)/C=C/c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C28H27F3N2O6S/c1-32(27(35)13-8-20-6-9-22(10-7-20)28(29,30)31)19-21-4-2-3-5-24(21)33(14-15-34)40(36,37)23-11-12-25-26(18-23)39-17-16-38-25/h2-13,18,34H,14-17,19H2,1H3/b13-8+
InChIKeyXXQCUNWKLVJNTQ-MDWZMJQESA-N
MW576.59 g/mol
LogP4.34
Rot. Bonds9

About (E)-N-[[2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(2-hydroxyethyl)amino]phenyl]methyl]-N-methyl-3-[4-(trifluoromethyl)phenyl]prop-2-enamide

(E)-N-[[2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(2-hydroxyethyl)amino]phenyl]methyl]-N-methyl-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 155552600) has the molecular formula C28H27F3N2O6S and a molecular weight of 576.59 g/mol. Its IUPAC name is (E)-N-[[2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(2-hydroxyethyl)amino]phenyl]methyl]-N-methyl-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[[2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(2-hydroxyethyl)amino]phenyl]methyl]-N-methyl-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID155552600
Molecular FormulaC28H27F3N2O6S
Molecular Weight576.59 g/mol
Exact Mass576.15
IUPAC Name(E)-N-[[2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(2-hydroxyethyl)amino]phenyl]methyl]-N-methyl-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCN(Cc1ccccc1N(CCO)S(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)/C=C/c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C28H27F3N2O6S/c1-32(27(35)13-8-20-6-9-22(10-7-20)28(29,30)31)19-21-4-2-3-5-24(21)33(14-15-34)40(36,37)23-11-12-25-26(18-23)39-17-16-38-25/h2-13,18,34H,14-17,19H2,1H3/b13-8+
InChIKeyXXQCUNWKLVJNTQ-MDWZMJQESA-N
XLogP4.34
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.59
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-N-[[2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(2-hydroxyethyl)amino]phenyl]methyl]-N-methyl-3-[4-(trifluoromethyl)phenyl]prop-2-enamide with MolForge

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Related Compounds

(E)-N-[[2-[(4-cyanophenyl)sulfonyl-(2-hydroxyethyl)amino]phenyl]methyl]-N-methyl-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 155524169
(E)-3-(4-chlorophenyl)-N-[[2-[2-hydroxyethyl-(4-methylphenyl)sulfonylamino]phenyl]methyl]-N-methylprop-2-enamide
CID 155553043
(E)-3-(4-chlorophenyl)-N-[[2-[2-hydroxyethyl(thiophen-3-ylsulfonyl)amino]phenyl]methyl]-N-methylprop-2-enamide
CID 155517897
(E)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[4-(ethylsulfamoyl)phenyl]-N-methylprop-2-enamide
CID 39920215
(E)-3-[4-(diethylsulfamoyl)phenyl]-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]prop-2-enamide
CID 38273268
(E)-3-(4-fluorophenyl)-N-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]prop-2-enamide
CID 134047167
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-N-[(2-oxo-1H-quinolin-4-yl)methyl]prop-2-enamide
CID 4894512
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]prop-2-enamide
CID 134047226
(E)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]-N-methylprop-2-enamide
CID 17422251
N-benzyl-2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-methylanilino]-N-methylacetamide
CID 4787146
N-[2-(1,3-benzodioxol-5-yl)ethyl]-N-methyl-3-phenylprop-2-enamide
CID 69227483
(E)-N-[(2-fluorophenyl)methyl]-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-methylprop-2-enamide
CID 31970661

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(2-hydroxyethyl)amino]phenyl]methyl]-N-methyl-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-[[2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(2-hydroxyethyl)amino]phenyl]methyl]-N-methyl-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (CID 155552600) is (E)-N-[[2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(2-hydroxyethyl)amino]phenyl]methyl]-N-methyl-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[[2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(2-hydroxyethyl)amino]phenyl]methyl]-N-methyl-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-[[2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(2-hydroxyethyl)amino]phenyl]methyl]-N-methyl-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is CN(Cc1ccccc1N(CCO)S(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)/C=C/c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (E)-N-[[2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(2-hydroxyethyl)amino]phenyl]methyl]-N-methyl-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is XXQCUNWKLVJNTQ-MDWZMJQESA-N. The full InChI is InChI=1S/C28H27F3N2O6S/c1-32(27(35)13-8-20-6-9-22(10-7-20)28(29,30)31)19-21-4-2-3-5-24(21)33(14-15-34)40(36,37)23-11-12-25-26(18-23)39-17-16-38-25/h2-13,18,34H,14-17,19H2,1H3/b13-8+.
What are the key properties of (E)-N-[[2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(2-hydroxyethyl)amino]phenyl]methyl]-N-methyl-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
(E)-N-[[2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(2-hydroxyethyl)amino]phenyl]methyl]-N-methyl-3-[4-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 576.59 g/mol, XLogP of 4.34, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(2-hydroxyethyl)amino]phenyl]methyl]-N-methyl-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 155552600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).