(E)-N-[[2-[(4-cyanophenyl)sulfonyl-(2-hydroxyethyl)amino]phenyl]methyl]-N-methyl-3-[4-(trifluoromethyl)phenyl]prop-2-enamide

C27H24F3N3O4S — CID 155524169

IUPAC(E)-N-[[2-[(4-cyanophenyl)sulfonyl-(2-hydroxyethyl)amino]phenyl]methyl]-N-methyl-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCN(Cc1ccccc1N(CCO)S(=O)(=O)c1ccc(C#N)cc1)C(=O)/C=C/c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C27H24F3N3O4S/c1-32(26(35)15-10-20-6-11-23(12-7-20)27(28,29)30)19-22-4-2-3-5-25(22)33(16-17-34)38(36,37)24-13-8-21(18-31)9-14-24/h2-15,34H,16-17,19H2,1H3/b15-10+
InChIKeyQWZVGDDQPZVKQZ-XNTDXEJSSA-N
MW543.57 g/mol
LogP4.44
Rot. Bonds9

About (E)-N-[[2-[(4-cyanophenyl)sulfonyl-(2-hydroxyethyl)amino]phenyl]methyl]-N-methyl-3-[4-(trifluoromethyl)phenyl]prop-2-enamide

(E)-N-[[2-[(4-cyanophenyl)sulfonyl-(2-hydroxyethyl)amino]phenyl]methyl]-N-methyl-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 155524169) has the molecular formula C27H24F3N3O4S and a molecular weight of 543.57 g/mol. Its IUPAC name is (E)-N-[[2-[(4-cyanophenyl)sulfonyl-(2-hydroxyethyl)amino]phenyl]methyl]-N-methyl-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[[2-[(4-cyanophenyl)sulfonyl-(2-hydroxyethyl)amino]phenyl]methyl]-N-methyl-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID155524169
Molecular FormulaC27H24F3N3O4S
Molecular Weight543.57 g/mol
Exact Mass543.14
IUPAC Name(E)-N-[[2-[(4-cyanophenyl)sulfonyl-(2-hydroxyethyl)amino]phenyl]methyl]-N-methyl-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCN(Cc1ccccc1N(CCO)S(=O)(=O)c1ccc(C#N)cc1)C(=O)/C=C/c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C27H24F3N3O4S/c1-32(26(35)15-10-20-6-11-23(12-7-20)27(28,29)30)19-22-4-2-3-5-25(22)33(16-17-34)38(36,37)24-13-8-21(18-31)9-14-24/h2-15,34H,16-17,19H2,1H3/b15-10+
InChIKeyQWZVGDDQPZVKQZ-XNTDXEJSSA-N
XLogP4.44
TPSA101.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.57
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(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
(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-methyl-N-[(2-methylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 134059236
3-(4-cyanophenyl)-N,N-bis(2-hydroxyethyl)prop-2-enamide
CID 61233426
(E)-3-(4-cyanophenyl)-N-(2-hydroxyethyl)-N-propan-2-ylprop-2-enamide
CID 43573291
(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
(E)-N-[[4-(dimethylamino)phenyl]methyl]-N-methyl-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 35596876
N-methyl-4-[[methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]methyl]benzamide
CID 8966054
(E)-3-(4-cyanophenyl)-N-[(1,3-diphenylpyrazol-4-yl)methyl]-N-methylprop-2-enamide
CID 17457526
(E)-3-(4-cyanophenyl)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methylprop-2-enamide
CID 9118596

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[2-[(4-cyanophenyl)sulfonyl-(2-hydroxyethyl)amino]phenyl]methyl]-N-methyl-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-[[2-[(4-cyanophenyl)sulfonyl-(2-hydroxyethyl)amino]phenyl]methyl]-N-methyl-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (CID 155524169) is (E)-N-[[2-[(4-cyanophenyl)sulfonyl-(2-hydroxyethyl)amino]phenyl]methyl]-N-methyl-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[[2-[(4-cyanophenyl)sulfonyl-(2-hydroxyethyl)amino]phenyl]methyl]-N-methyl-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-[[2-[(4-cyanophenyl)sulfonyl-(2-hydroxyethyl)amino]phenyl]methyl]-N-methyl-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is CN(Cc1ccccc1N(CCO)S(=O)(=O)c1ccc(C#N)cc1)C(=O)/C=C/c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (E)-N-[[2-[(4-cyanophenyl)sulfonyl-(2-hydroxyethyl)amino]phenyl]methyl]-N-methyl-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is QWZVGDDQPZVKQZ-XNTDXEJSSA-N. The full InChI is InChI=1S/C27H24F3N3O4S/c1-32(26(35)15-10-20-6-11-23(12-7-20)27(28,29)30)19-22-4-2-3-5-25(22)33(16-17-34)38(36,37)24-13-8-21(18-31)9-14-24/h2-15,34H,16-17,19H2,1H3/b15-10+.
What are the key properties of (E)-N-[[2-[(4-cyanophenyl)sulfonyl-(2-hydroxyethyl)amino]phenyl]methyl]-N-methyl-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
(E)-N-[[2-[(4-cyanophenyl)sulfonyl-(2-hydroxyethyl)amino]phenyl]methyl]-N-methyl-3-[4-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 543.57 g/mol, XLogP of 4.44, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[2-[(4-cyanophenyl)sulfonyl-(2-hydroxyethyl)amino]phenyl]methyl]-N-methyl-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 155524169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).