(E)-3-pyridin-4-yl-N-[4-[[3-(trifluoromethyl)phenyl]methylsulfamoyl]phenyl]prop-2-enamide

C22H18F3N3O3S — CID 171778581

IUPAC(E)-3-pyridin-4-yl-N-[4-[[3-(trifluoromethyl)phenyl]methylsulfamoyl]phenyl]prop-2-enamide
SMILESO=C(/C=C/c1ccncc1)Nc1ccc(S(=O)(=O)NCc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C22H18F3N3O3S/c23-22(24,25)18-3-1-2-17(14-18)15-27-32(30,31)20-7-5-19(6-8-20)28-21(29)9-4-16-10-12-26-13-11-16/h1-14,27H,15H2,(H,28,29)/b9-4+
InChIKeyUHOMBHPOCWPZGV-RUDMXATFSA-N
MW461.47 g/mol
LogP4.23
Rot. Bonds7

About (E)-3-pyridin-4-yl-N-[4-[[3-(trifluoromethyl)phenyl]methylsulfamoyl]phenyl]prop-2-enamide

(E)-3-pyridin-4-yl-N-[4-[[3-(trifluoromethyl)phenyl]methylsulfamoyl]phenyl]prop-2-enamide (PubChem CID 171778581) has the molecular formula C22H18F3N3O3S and a molecular weight of 461.47 g/mol. Its IUPAC name is (E)-3-pyridin-4-yl-N-[4-[[3-(trifluoromethyl)phenyl]methylsulfamoyl]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-pyridin-4-yl-N-[4-[[3-(trifluoromethyl)phenyl]methylsulfamoyl]phenyl]prop-2-enamide
PubChem CID171778581
Molecular FormulaC22H18F3N3O3S
Molecular Weight461.47 g/mol
Exact Mass461.10
IUPAC Name(E)-3-pyridin-4-yl-N-[4-[[3-(trifluoromethyl)phenyl]methylsulfamoyl]phenyl]prop-2-enamide
SMILESO=C(/C=C/c1ccncc1)Nc1ccc(S(=O)(=O)NCc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C22H18F3N3O3S/c23-22(24,25)18-3-1-2-17(14-18)15-27-32(30,31)20-7-5-19(6-8-20)28-21(29)9-4-16-10-12-26-13-11-16/h1-14,27H,15H2,(H,28,29)/b9-4+
InChIKeyUHOMBHPOCWPZGV-RUDMXATFSA-N
XLogP4.23
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.47
LogP ≤ 54.23
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)-N-[4-[(4-chlorophenyl)methylsulfamoyl]phenyl]-3-pyridin-4-ylprop-2-enamide
CID 171778513
(E)-N-[4-[(2-fluorophenyl)methylsulfamoyl]phenyl]-3-pyridin-4-ylprop-2-enamide
CID 171778479
N-[4-(benzylsulfamoyl)phenyl]-3-phenylprop-2-enamide
CID 4928891
1-[4-[(3-methylphenyl)methylsulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)urea
CID 135222648
3-acetyl-N-[[3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide
CID 2442733
(E)-3-(furan-2-yl)-N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]prop-2-enamide
CID 2572495
N-[4-(benzylsulfamoyl)phenyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 4045248
N-[4-(benzylsulfamoyl)phenyl]-3-naphthalen-1-ylprop-2-enamide
CID 4928932
(E)-N-(4-tert-butylphenyl)-3-pyridin-4-ylprop-2-enamide
CID 39399792
4-[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]benzoic acid
CID 13228845
(E)-3-(4-tert-butylphenyl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 6005295
(E)-3-(4-fluorophenyl)-N-[4-(2-phenylethylsulfamoyl)phenyl]prop-2-enamide
CID 6291291

Frequently Asked Questions

What is the IUPAC name of (E)-3-pyridin-4-yl-N-[4-[[3-(trifluoromethyl)phenyl]methylsulfamoyl]phenyl]prop-2-enamide?
The IUPAC name of (E)-3-pyridin-4-yl-N-[4-[[3-(trifluoromethyl)phenyl]methylsulfamoyl]phenyl]prop-2-enamide (CID 171778581) is (E)-3-pyridin-4-yl-N-[4-[[3-(trifluoromethyl)phenyl]methylsulfamoyl]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-pyridin-4-yl-N-[4-[[3-(trifluoromethyl)phenyl]methylsulfamoyl]phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-pyridin-4-yl-N-[4-[[3-(trifluoromethyl)phenyl]methylsulfamoyl]phenyl]prop-2-enamide is O=C(/C=C/c1ccncc1)Nc1ccc(S(=O)(=O)NCc2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of (E)-3-pyridin-4-yl-N-[4-[[3-(trifluoromethyl)phenyl]methylsulfamoyl]phenyl]prop-2-enamide?
The InChIKey is UHOMBHPOCWPZGV-RUDMXATFSA-N. The full InChI is InChI=1S/C22H18F3N3O3S/c23-22(24,25)18-3-1-2-17(14-18)15-27-32(30,31)20-7-5-19(6-8-20)28-21(29)9-4-16-10-12-26-13-11-16/h1-14,27H,15H2,(H,28,29)/b9-4+.
What are the key properties of (E)-3-pyridin-4-yl-N-[4-[[3-(trifluoromethyl)phenyl]methylsulfamoyl]phenyl]prop-2-enamide?
(E)-3-pyridin-4-yl-N-[4-[[3-(trifluoromethyl)phenyl]methylsulfamoyl]phenyl]prop-2-enamide has a molecular weight of 461.47 g/mol, XLogP of 4.23, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-pyridin-4-yl-N-[4-[[3-(trifluoromethyl)phenyl]methylsulfamoyl]phenyl]prop-2-enamide is sourced from PubChem (CID 171778581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).