(E)-N-pyrimidin-4-yl-3-[3-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]prop-2-enamide

C20H15F3N4O3S — CID 155125595

IUPAC(E)-N-pyrimidin-4-yl-3-[3-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]prop-2-enamide
SMILESO=C(/C=C/c1cccc(NS(=O)(=O)c2cccc(C(F)(F)F)c2)c1)Nc1ccncn1
InChIInChI=1S/C20H15F3N4O3S/c21-20(22,23)15-4-2-6-17(12-15)31(29,30)27-16-5-1-3-14(11-16)7-8-19(28)26-18-9-10-24-13-25-18/h1-13,27H,(H,24,25,26,28)/b8-7+
InChIKeyBESXFKWOMRIMCA-BQYQJAHWSA-N
MW448.43 g/mol
LogP3.95
Rot. Bonds6

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

(E)-N-pyrimidin-4-yl-3-[3-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]prop-2-enamide (PubChem CID 155125595) has the molecular formula C20H15F3N4O3S and a molecular weight of 448.43 g/mol. Its IUPAC name is (E)-N-pyrimidin-4-yl-3-[3-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-pyrimidin-4-yl-3-[3-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]prop-2-enamide
PubChem CID155125595
Molecular FormulaC20H15F3N4O3S
Molecular Weight448.43 g/mol
Exact Mass448.08
IUPAC Name(E)-N-pyrimidin-4-yl-3-[3-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]prop-2-enamide
SMILESO=C(/C=C/c1cccc(NS(=O)(=O)c2cccc(C(F)(F)F)c2)c1)Nc1ccncn1
InChIInChI=1S/C20H15F3N4O3S/c21-20(22,23)15-4-2-6-17(12-15)31(29,30)27-16-5-1-3-14(11-16)7-8-19(28)26-18-9-10-24-13-25-18/h1-13,27H,(H,24,25,26,28)/b8-7+
InChIKeyBESXFKWOMRIMCA-BQYQJAHWSA-N
XLogP3.95
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.43
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(trifluoromethyl)-N-[3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]benzenesulfonamide
CID 121315059
N-[4-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]acetamide
CID 2465067
N-[4-chloro-3-[(4-chlorophenyl)sulfamoyl]phenyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 3482582
3-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzoate
CID 3458292
N-pyridin-2-yl-4-[[3-(trifluoromethyl)phenyl]sulfamoyl]benzamide
CID 24538181
(E)-3-(furan-2-yl)-N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]prop-2-enamide
CID 2572495
N-[3-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]benzamide
CID 4875220
methyl (E)-3-[3-[[4-(trifluoromethyl)phenyl]sulfamoyl]phenyl]prop-2-enoate
CID 155135938
N-[3-[(E)-3-[(5-morpholin-4-yl-2-pyridinyl)amino]-3-oxoprop-1-enyl]phenyl]-3-(trifluoromethyl)benzamide
CID 155125696
(E)-3-pyridin-4-yl-N-[4-[[3-(trifluoromethyl)phenyl]methylsulfamoyl]phenyl]prop-2-enamide
CID 171778581
(E)-N-[3-(benzenesulfonamido)phenyl]-3-pyridin-2-ylprop-2-enamide
CID 87045405
N-(3-cyanophenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 4987366

Frequently Asked Questions

What is the IUPAC name of (E)-N-pyrimidin-4-yl-3-[3-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]prop-2-enamide?
The IUPAC name of (E)-N-pyrimidin-4-yl-3-[3-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]prop-2-enamide (CID 155125595) is (E)-N-pyrimidin-4-yl-3-[3-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-pyrimidin-4-yl-3-[3-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-pyrimidin-4-yl-3-[3-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]prop-2-enamide is O=C(/C=C/c1cccc(NS(=O)(=O)c2cccc(C(F)(F)F)c2)c1)Nc1ccncn1.
What is the InChIKey of (E)-N-pyrimidin-4-yl-3-[3-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]prop-2-enamide?
The InChIKey is BESXFKWOMRIMCA-BQYQJAHWSA-N. The full InChI is InChI=1S/C20H15F3N4O3S/c21-20(22,23)15-4-2-6-17(12-15)31(29,30)27-16-5-1-3-14(11-16)7-8-19(28)26-18-9-10-24-13-25-18/h1-13,27H,(H,24,25,26,28)/b8-7+.
What are the key properties of (E)-N-pyrimidin-4-yl-3-[3-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]prop-2-enamide?
(E)-N-pyrimidin-4-yl-3-[3-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]prop-2-enamide has a molecular weight of 448.43 g/mol, XLogP of 3.95, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-pyrimidin-4-yl-3-[3-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]prop-2-enamide is sourced from PubChem (CID 155125595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).