2-[(4-bromophenyl)methylsulfonyl]-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide

C19H15BrF3NO3S — CID 112826368

IUPAC2-[(4-bromophenyl)methylsulfonyl]-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide
SMILESO=C(CS(=O)(=O)Cc1ccc(Br)cc1)NCC#Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H15BrF3NO3S/c20-17-8-6-15(7-9-17)12-28(26,27)13-18(25)24-10-2-4-14-3-1-5-16(11-14)19(21,22)23/h1,3,5-9,11H,10,12-13H2,(H,24,25)
InChIKeyDYOKQEPTMBGSKH-UHFFFAOYSA-N
MW474.30 g/mol
LogP3.55
Rot. Bonds5

About 2-[(4-bromophenyl)methylsulfonyl]-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide

2-[(4-bromophenyl)methylsulfonyl]-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide (PubChem CID 112826368) has the molecular formula C19H15BrF3NO3S and a molecular weight of 474.30 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methylsulfonyl]-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide.

Molecular Properties

Compound Name2-[(4-bromophenyl)methylsulfonyl]-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide
PubChem CID112826368
Molecular FormulaC19H15BrF3NO3S
Molecular Weight474.30 g/mol
Exact Mass472.99
IUPAC Name2-[(4-bromophenyl)methylsulfonyl]-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide
SMILESO=C(CS(=O)(=O)Cc1ccc(Br)cc1)NCC#Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H15BrF3NO3S/c20-17-8-6-15(7-9-17)12-28(26,27)13-18(25)24-10-2-4-14-3-1-5-16(11-14)19(21,22)23/h1,3,5-9,11H,10,12-13H2,(H,24,25)
InChIKeyDYOKQEPTMBGSKH-UHFFFAOYSA-N
XLogP3.55
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.30
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(4-bromophenyl)methylsulfonyl]-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(4-methylphenyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]propanamide
CID 24630505
2-(3-methylphenyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide
CID 90550585
3-(4-cyanophenyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]propanamide
CID 31872414
2-[(4-bromophenyl)methylsulfonyl]-N-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 112837529
1-benzyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea
CID 90553760
2-(N-methylanilino)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide
CID 32735659
2-bromo-4-fluoro-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide
CID 18272856
2-(2-methylphenoxy)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide
CID 90550577
4-(methylsulfamoyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide
CID 18287038
2,2-diphenyl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide
CID 24616941
1-(3-methylphenyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea
CID 90553743
2-phenyl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide
CID 31825072

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methylsulfonyl]-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide?
The IUPAC name of 2-[(4-bromophenyl)methylsulfonyl]-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide (CID 112826368) is 2-[(4-bromophenyl)methylsulfonyl]-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide.
What is the SMILES notation for 2-[(4-bromophenyl)methylsulfonyl]-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide?
The canonical SMILES for 2-[(4-bromophenyl)methylsulfonyl]-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide is O=C(CS(=O)(=O)Cc1ccc(Br)cc1)NCC#Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[(4-bromophenyl)methylsulfonyl]-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide?
The InChIKey is DYOKQEPTMBGSKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrF3NO3S/c20-17-8-6-15(7-9-17)12-28(26,27)13-18(25)24-10-2-4-14-3-1-5-16(11-14)19(21,22)23/h1,3,5-9,11H,10,12-13H2,(H,24,25).
What are the key properties of 2-[(4-bromophenyl)methylsulfonyl]-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide?
2-[(4-bromophenyl)methylsulfonyl]-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide has a molecular weight of 474.30 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methylsulfonyl]-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide is sourced from PubChem (CID 112826368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).