2-(4-bromo-2-methylphenyl)sulfanyl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]acetamide

C20H20BrF3N2O2S — CID 2463667

IUPAC2-(4-bromo-2-methylphenyl)sulfanyl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]acetamide
SMILESCc1cc(Br)ccc1SCC(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1
InChIInChI=1S/C20H20BrF3N2O2S/c1-13-10-15(21)3-5-18(13)29-12-19(27)25-16-11-14(20(22,23)24)2-4-17(16)26-6-8-28-9-7-26/h2-5,10-11H,6-9,12H2,1H3,(H,25,27)
InChIKeyQYSGBIYFIZQLMR-UHFFFAOYSA-N
MW489.36 g/mol
LogP5.34
Rot. Bonds5

About 2-(4-bromo-2-methylphenyl)sulfanyl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]acetamide

2-(4-bromo-2-methylphenyl)sulfanyl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]acetamide (PubChem CID 2463667) has the molecular formula C20H20BrF3N2O2S and a molecular weight of 489.36 g/mol. Its IUPAC name is 2-(4-bromo-2-methylphenyl)sulfanyl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-(4-bromo-2-methylphenyl)sulfanyl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]acetamide
PubChem CID2463667
Molecular FormulaC20H20BrF3N2O2S
Molecular Weight489.36 g/mol
Exact Mass488.04
IUPAC Name2-(4-bromo-2-methylphenyl)sulfanyl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]acetamide
SMILESCc1cc(Br)ccc1SCC(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1
InChIInChI=1S/C20H20BrF3N2O2S/c1-13-10-15(21)3-5-18(13)29-12-19(27)25-16-11-14(20(22,23)24)2-4-17(16)26-6-8-28-9-7-26/h2-5,10-11H,6-9,12H2,1H3,(H,25,27)
InChIKeyQYSGBIYFIZQLMR-UHFFFAOYSA-N
XLogP5.34
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.36
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-methylphenyl)sulfanyl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-(4-bromo-2-methylphenyl)sulfanyl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]acetamide (CID 2463667) is 2-(4-bromo-2-methylphenyl)sulfanyl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-(4-bromo-2-methylphenyl)sulfanyl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-(4-bromo-2-methylphenyl)sulfanyl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]acetamide is Cc1cc(Br)ccc1SCC(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1.
What is the InChIKey of 2-(4-bromo-2-methylphenyl)sulfanyl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]acetamide?
The InChIKey is QYSGBIYFIZQLMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrF3N2O2S/c1-13-10-15(21)3-5-18(13)29-12-19(27)25-16-11-14(20(22,23)24)2-4-17(16)26-6-8-28-9-7-26/h2-5,10-11H,6-9,12H2,1H3,(H,25,27).
What are the key properties of 2-(4-bromo-2-methylphenyl)sulfanyl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]acetamide?
2-(4-bromo-2-methylphenyl)sulfanyl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]acetamide has a molecular weight of 489.36 g/mol, XLogP of 5.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-methylphenyl)sulfanyl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 2463667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).