4-[[(E)-2-phenylethenyl]sulfonylamino]-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide

C25H19F3N2O3S — CID 31872227

IUPAC4-[[(E)-2-phenylethenyl]sulfonylamino]-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide
SMILESO=C(NCC#Cc1cccc(C(F)(F)F)c1)c1ccc(NS(=O)(=O)/C=C/c2ccccc2)cc1
InChIInChI=1S/C25H19F3N2O3S/c26-25(27,28)22-10-4-8-20(18-22)9-5-16-29-24(31)21-11-13-23(14-12-21)30-34(32,33)17-15-19-6-2-1-3-7-19/h1-4,6-8,10-15,17-18,30H,16H2,(H,29,31)/b17-15+
InChIKeyVFHSNFZBXQIPTA-BMRADRMJSA-N
MW484.50 g/mol
LogP4.90
Rot. Bonds6

About 4-[[(E)-2-phenylethenyl]sulfonylamino]-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide

4-[[(E)-2-phenylethenyl]sulfonylamino]-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide (PubChem CID 31872227) has the molecular formula C25H19F3N2O3S and a molecular weight of 484.50 g/mol. Its IUPAC name is 4-[[(E)-2-phenylethenyl]sulfonylamino]-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide.

Molecular Properties

Compound Name4-[[(E)-2-phenylethenyl]sulfonylamino]-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide
PubChem CID31872227
Molecular FormulaC25H19F3N2O3S
Molecular Weight484.50 g/mol
Exact Mass484.11
IUPAC Name4-[[(E)-2-phenylethenyl]sulfonylamino]-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide
SMILESO=C(NCC#Cc1cccc(C(F)(F)F)c1)c1ccc(NS(=O)(=O)/C=C/c2ccccc2)cc1
InChIInChI=1S/C25H19F3N2O3S/c26-25(27,28)22-10-4-8-20(18-22)9-5-16-29-24(31)21-11-13-23(14-12-21)30-34(32,33)17-15-19-6-2-1-3-7-19/h1-4,6-8,10-15,17-18,30H,16H2,(H,29,31)/b17-15+
InChIKeyVFHSNFZBXQIPTA-BMRADRMJSA-N
XLogP4.90
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.50
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-phenyl-N-[4-[[3-(trifluoromethyl)anilino]carbamoyl]phenyl]ethenesulfonamide
CID 55560499
4-[(3,4-difluorophenyl)sulfonylamino]-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide
CID 39265859
4-(methylsulfamoyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide
CID 18287038
(E)-2-phenyl-N-[4-(trifluoromethyl)phenyl]ethenesulfonamide
CID 26970285
N-[4-[3-[3-(trifluoromethyl)phenyl]prop-2-ynylcarbamoyl]phenyl]thiophene-2-carboxamide
CID 18266632
2-phenyl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide
CID 31825072
2,2-diphenyl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide
CID 24616941
N-[(4-bromothiophen-2-yl)methyl]-4-[[(E)-2-phenylethenyl]sulfonylamino]benzamide
CID 98862254
4-chloro-N-[3-oxo-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynylamino]propyl]benzamide
CID 24686021
methyl 4-[[[4-[[(E)-2-phenylethenyl]sulfonylamino]benzoyl]amino]methyl]benzoate
CID 55348887
N-(3-ethylphenyl)-4-[[(E)-2-phenylethenyl]sulfonylamino]benzamide
CID 27256502
1-benzyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea
CID 90553760

Frequently Asked Questions

What is the IUPAC name of 4-[[(E)-2-phenylethenyl]sulfonylamino]-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide?
The IUPAC name of 4-[[(E)-2-phenylethenyl]sulfonylamino]-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide (CID 31872227) is 4-[[(E)-2-phenylethenyl]sulfonylamino]-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide.
What is the SMILES notation for 4-[[(E)-2-phenylethenyl]sulfonylamino]-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide?
The canonical SMILES for 4-[[(E)-2-phenylethenyl]sulfonylamino]-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide is O=C(NCC#Cc1cccc(C(F)(F)F)c1)c1ccc(NS(=O)(=O)/C=C/c2ccccc2)cc1.
What is the InChIKey of 4-[[(E)-2-phenylethenyl]sulfonylamino]-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide?
The InChIKey is VFHSNFZBXQIPTA-BMRADRMJSA-N. The full InChI is InChI=1S/C25H19F3N2O3S/c26-25(27,28)22-10-4-8-20(18-22)9-5-16-29-24(31)21-11-13-23(14-12-21)30-34(32,33)17-15-19-6-2-1-3-7-19/h1-4,6-8,10-15,17-18,30H,16H2,(H,29,31)/b17-15+.
What are the key properties of 4-[[(E)-2-phenylethenyl]sulfonylamino]-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide?
4-[[(E)-2-phenylethenyl]sulfonylamino]-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide has a molecular weight of 484.50 g/mol, XLogP of 4.90, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(E)-2-phenylethenyl]sulfonylamino]-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide is sourced from PubChem (CID 31872227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).