2-[(4-bromophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]-N-[2-(trifluoromethyl)phenyl]acetamide

C23H20BrF3N2O3S — CID 126085501

IUPAC2-[(4-bromophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESCc1ccc(CN(CC(=O)Nc2ccccc2C(F)(F)F)S(=O)(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C23H20BrF3N2O3S/c1-16-6-8-17(9-7-16)14-29(33(31,32)19-12-10-18(24)11-13-19)15-22(30)28-21-5-3-2-4-20(21)23(25,26)27/h2-13H,14-15H2,1H3,(H,28,30)
InChIKeyKORBYLLRWROPQB-UHFFFAOYSA-N
MW541.39 g/mol
LogP5.61
Rot. Bonds7

About 2-[(4-bromophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]-N-[2-(trifluoromethyl)phenyl]acetamide

2-[(4-bromophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]-N-[2-(trifluoromethyl)phenyl]acetamide (PubChem CID 126085501) has the molecular formula C23H20BrF3N2O3S and a molecular weight of 541.39 g/mol. Its IUPAC name is 2-[(4-bromophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]-N-[2-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[(4-bromophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]-N-[2-(trifluoromethyl)phenyl]acetamide
PubChem CID126085501
Molecular FormulaC23H20BrF3N2O3S
Molecular Weight541.39 g/mol
Exact Mass540.03
IUPAC Name2-[(4-bromophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESCc1ccc(CN(CC(=O)Nc2ccccc2C(F)(F)F)S(=O)(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C23H20BrF3N2O3S/c1-16-6-8-17(9-7-16)14-29(33(31,32)19-12-10-18(24)11-13-19)15-22(30)28-21-5-3-2-4-20(21)23(25,26)27/h2-13H,14-15H2,1H3,(H,28,30)
InChIKeyKORBYLLRWROPQB-UHFFFAOYSA-N
XLogP5.61
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.39
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[benzyl-(4-chlorophenyl)sulfonylamino]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 1334909
2-[(4-bromophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]-N-(2-phenylsulfanylphenyl)acetamide
CID 126317339
2-[(4-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-(2,6-difluorophenyl)acetamide
CID 126086350
2-[(4-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-(3-methylphenyl)acetamide
CID 126081673
N-(4-acetamidophenyl)-2-[(4-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 126083352
2-[(4-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]-N-(2-methylsulfanylphenyl)acetamide
CID 126391482
2-[(4-bromophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]-N-(2,6-dichlorophenyl)acetamide
CID 126099420
N-(4-bromo-2-fluorophenyl)-2-[(4-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 126069025
2-[(4-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-naphthalen-1-ylacetamide
CID 126062395
2-[benzyl-(4-methylphenyl)sulfonylamino]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 126093141
N-(4-bromo-2,6-diethylphenyl)-2-[(4-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 100797939
N-(3-acetylphenyl)-2-[(4-bromophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]acetamide
CID 126090029

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]-N-[2-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[(4-bromophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]-N-[2-(trifluoromethyl)phenyl]acetamide (CID 126085501) is 2-[(4-bromophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]-N-[2-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[(4-bromophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]-N-[2-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[(4-bromophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]-N-[2-(trifluoromethyl)phenyl]acetamide is Cc1ccc(CN(CC(=O)Nc2ccccc2C(F)(F)F)S(=O)(=O)c2ccc(Br)cc2)cc1.
What is the InChIKey of 2-[(4-bromophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]-N-[2-(trifluoromethyl)phenyl]acetamide?
The InChIKey is KORBYLLRWROPQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrF3N2O3S/c1-16-6-8-17(9-7-16)14-29(33(31,32)19-12-10-18(24)11-13-19)15-22(30)28-21-5-3-2-4-20(21)23(25,26)27/h2-13H,14-15H2,1H3,(H,28,30).
What are the key properties of 2-[(4-bromophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]-N-[2-(trifluoromethyl)phenyl]acetamide?
2-[(4-bromophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]-N-[2-(trifluoromethyl)phenyl]acetamide has a molecular weight of 541.39 g/mol, XLogP of 5.61, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]-N-[2-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 126085501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).