3-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]-4-methyl-N-(2,2,2-trifluoroethyl)benzamide

C19H18BrF3N2O2S — CID 55785441

IUPAC3-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]-4-methyl-N-(2,2,2-trifluoroethyl)benzamide
SMILESCc1ccc(C(=O)NCC(F)(F)F)cc1NC(=O)CSc1ccc(Br)cc1C
InChIInChI=1S/C19H18BrF3N2O2S/c1-11-3-4-13(18(27)24-10-19(21,22)23)8-15(11)25-17(26)9-28-16-6-5-14(20)7-12(16)2/h3-8H,9-10H2,1-2H3,(H,24,27)(H,25,26)
InChIKeyNBKKMGHAVOXSGF-UHFFFAOYSA-N
MW475.33 g/mol
LogP5.09
Rot. Bonds6

About 3-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]-4-methyl-N-(2,2,2-trifluoroethyl)benzamide

3-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]-4-methyl-N-(2,2,2-trifluoroethyl)benzamide (PubChem CID 55785441) has the molecular formula C19H18BrF3N2O2S and a molecular weight of 475.33 g/mol. Its IUPAC name is 3-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]-4-methyl-N-(2,2,2-trifluoroethyl)benzamide.

Molecular Properties

Compound Name3-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]-4-methyl-N-(2,2,2-trifluoroethyl)benzamide
PubChem CID55785441
Molecular FormulaC19H18BrF3N2O2S
Molecular Weight475.33 g/mol
Exact Mass474.02
IUPAC Name3-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]-4-methyl-N-(2,2,2-trifluoroethyl)benzamide
SMILESCc1ccc(C(=O)NCC(F)(F)F)cc1NC(=O)CSc1ccc(Br)cc1C
InChIInChI=1S/C19H18BrF3N2O2S/c1-11-3-4-13(18(27)24-10-19(21,22)23)8-15(11)25-17(26)9-28-16-6-5-14(20)7-12(16)2/h3-8H,9-10H2,1-2H3,(H,24,27)(H,25,26)
InChIKeyNBKKMGHAVOXSGF-UHFFFAOYSA-N
XLogP5.09
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.33
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]-4-methyl-N-(2,2,2-trifluoroethyl)benzamide with MolForge

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Related Compounds

2-(4-bromo-2-methylphenyl)sulfanyl-N-(2-methylphenyl)acetamide
CID 9342244
3-[(3-amino-3-phenylpropanoyl)amino]-4-methyl-N-(2,2,2-trifluoroethyl)benzamide
CID 119949954
N-(5-bromo-2-methylphenyl)-2-(2,2,2-trifluoroethylamino)acetamide
CID 78957842
4-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]-N-methylbenzamide
CID 27872538
4-methyl-3-[[2-(3-methylbutylamino)-2-oxoethyl]amino]-N-(2,2,2-trifluoroethyl)benzamide
CID 47064084
3-[(2-cyclopent-2-en-1-ylacetyl)amino]-4-methyl-N-(2,2,2-trifluoroethyl)benzamide
CID 47047691
2-(4-amino-2-methylphenyl)sulfanyl-N-(4-bromo-2-methylphenyl)acetamide
CID 43303062
2-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]-N-methylbenzamide
CID 34143404
3-[3-(4-tert-butylphenyl)propanoylamino]-4-methyl-N-(2,2,2-trifluoroethyl)benzamide
CID 55784548
2-(2-amino-4-bromophenyl)sulfanyl-N-(2,5-dimethylphenyl)acetamide
CID 43305969
2,5-dimethyl-N-[2-methyl-5-(2,2,2-trifluoroethylcarbamoyl)phenyl]pyrazole-3-carboxamide
CID 87025355
ethyl 2-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]acetate
CID 47257649

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]-4-methyl-N-(2,2,2-trifluoroethyl)benzamide?
The IUPAC name of 3-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]-4-methyl-N-(2,2,2-trifluoroethyl)benzamide (CID 55785441) is 3-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]-4-methyl-N-(2,2,2-trifluoroethyl)benzamide.
What is the SMILES notation for 3-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]-4-methyl-N-(2,2,2-trifluoroethyl)benzamide?
The canonical SMILES for 3-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]-4-methyl-N-(2,2,2-trifluoroethyl)benzamide is Cc1ccc(C(=O)NCC(F)(F)F)cc1NC(=O)CSc1ccc(Br)cc1C.
What is the InChIKey of 3-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]-4-methyl-N-(2,2,2-trifluoroethyl)benzamide?
The InChIKey is NBKKMGHAVOXSGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrF3N2O2S/c1-11-3-4-13(18(27)24-10-19(21,22)23)8-15(11)25-17(26)9-28-16-6-5-14(20)7-12(16)2/h3-8H,9-10H2,1-2H3,(H,24,27)(H,25,26).
What are the key properties of 3-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]-4-methyl-N-(2,2,2-trifluoroethyl)benzamide?
3-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]-4-methyl-N-(2,2,2-trifluoroethyl)benzamide has a molecular weight of 475.33 g/mol, XLogP of 5.09, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]-4-methyl-N-(2,2,2-trifluoroethyl)benzamide is sourced from PubChem (CID 55785441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).