4-[(3,4-difluorophenyl)sulfonylamino]-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide

C23H15F5N2O3S — CID 39265859

IUPAC4-[(3,4-difluorophenyl)sulfonylamino]-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide
SMILESO=C(NCC#Cc1cccc(C(F)(F)F)c1)c1ccc(NS(=O)(=O)c2ccc(F)c(F)c2)cc1
InChIInChI=1S/C23H15F5N2O3S/c24-20-11-10-19(14-21(20)25)34(32,33)30-18-8-6-16(7-9-18)22(31)29-12-2-4-15-3-1-5-17(13-15)23(26,27)28/h1,3,5-11,13-14,30H,12H2,(H,29,31)
InChIKeyHHEJDXLJKMMZSC-UHFFFAOYSA-N
MW494.44 g/mol
LogP4.57
Rot. Bonds5

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

4-[(3,4-difluorophenyl)sulfonylamino]-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide (PubChem CID 39265859) has the molecular formula C23H15F5N2O3S and a molecular weight of 494.44 g/mol. Its IUPAC name is 4-[(3,4-difluorophenyl)sulfonylamino]-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide.

Molecular Properties

Compound Name4-[(3,4-difluorophenyl)sulfonylamino]-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide
PubChem CID39265859
Molecular FormulaC23H15F5N2O3S
Molecular Weight494.44 g/mol
Exact Mass494.07
IUPAC Name4-[(3,4-difluorophenyl)sulfonylamino]-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide
SMILESO=C(NCC#Cc1cccc(C(F)(F)F)c1)c1ccc(NS(=O)(=O)c2ccc(F)c(F)c2)cc1
InChIInChI=1S/C23H15F5N2O3S/c24-20-11-10-19(14-21(20)25)34(32,33)30-18-8-6-16(7-9-18)22(31)29-12-2-4-15-3-1-5-17(13-15)23(26,27)28/h1,3,5-11,13-14,30H,12H2,(H,29,31)
InChIKeyHHEJDXLJKMMZSC-UHFFFAOYSA-N
XLogP4.57
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.44
LogP ≤ 54.57
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

4-(methylsulfamoyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide
CID 18287038
4-[(3-chloro-4-fluorophenyl)sulfonylamino]-N-(3-phenylprop-2-ynyl)benzamide
CID 55509893
4-[[(E)-2-phenylethenyl]sulfonylamino]-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide
CID 31872227
4-[(4-chlorophenyl)sulfamoyl]-N-(3-phenylprop-2-ynyl)benzamide
CID 24615549
N-[4-[3-[3-(trifluoromethyl)phenyl]prop-2-ynylcarbamoyl]phenyl]thiophene-2-carboxamide
CID 18266632
4-chloro-N-[3-oxo-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynylamino]propyl]benzamide
CID 24686021
4-[(3,4-difluorophenyl)sulfonylamino]-N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 26619602
4-[(3,4-difluorophenyl)sulfonylamino]-N-methylbenzamide
CID 25335198
4-[(3,4-difluorophenyl)sulfonylamino]-N-[2-oxo-2-(prop-2-ynylamino)ethyl]benzamide
CID 49396412
N-[2-(diethylamino)ethyl]-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzamide
CID 3691485
N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]-3H-benzimidazole-5-carboxamide
CID 31871647
4-[(3,4-difluorophenyl)sulfonylamino]-N-[(4-methylphenyl)methyl]benzamide
CID 2569077

Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-difluorophenyl)sulfonylamino]-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide?
The IUPAC name of 4-[(3,4-difluorophenyl)sulfonylamino]-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide (CID 39265859) is 4-[(3,4-difluorophenyl)sulfonylamino]-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide.
What is the SMILES notation for 4-[(3,4-difluorophenyl)sulfonylamino]-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide?
The canonical SMILES for 4-[(3,4-difluorophenyl)sulfonylamino]-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide is O=C(NCC#Cc1cccc(C(F)(F)F)c1)c1ccc(NS(=O)(=O)c2ccc(F)c(F)c2)cc1.
What is the InChIKey of 4-[(3,4-difluorophenyl)sulfonylamino]-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide?
The InChIKey is HHEJDXLJKMMZSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F5N2O3S/c24-20-11-10-19(14-21(20)25)34(32,33)30-18-8-6-16(7-9-18)22(31)29-12-2-4-15-3-1-5-17(13-15)23(26,27)28/h1,3,5-11,13-14,30H,12H2,(H,29,31).
What are the key properties of 4-[(3,4-difluorophenyl)sulfonylamino]-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide?
4-[(3,4-difluorophenyl)sulfonylamino]-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide has a molecular weight of 494.44 g/mol, XLogP of 4.57, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-difluorophenyl)sulfonylamino]-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide is sourced from PubChem (CID 39265859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).