2-amino-4-bromo-N-[(5-cyano-2-ethylsulfanylphenyl)methyl]-5-(trifluoromethoxy)benzamide

C18H15BrF3N3O2S — CID 159385415

IUPAC2-amino-4-bromo-N-[(5-cyano-2-ethylsulfanylphenyl)methyl]-5-(trifluoromethoxy)benzamide
SMILESCCSc1ccc(C#N)cc1CNC(=O)c1cc(OC(F)(F)F)c(Br)cc1N
InChIInChI=1S/C18H15BrF3N3O2S/c1-2-28-16-4-3-10(8-23)5-11(16)9-25-17(26)12-6-15(27-18(20,21)22)13(19)7-14(12)24/h3-7H,2,9,24H2,1H3,(H,25,26)
InChIKeyLLKWJTUCAAYSHM-UHFFFAOYSA-N
MW474.30 g/mol
LogP4.84
Rot. Bonds6

About 2-amino-4-bromo-N-[(5-cyano-2-ethylsulfanylphenyl)methyl]-5-(trifluoromethoxy)benzamide

2-amino-4-bromo-N-[(5-cyano-2-ethylsulfanylphenyl)methyl]-5-(trifluoromethoxy)benzamide (PubChem CID 159385415) has the molecular formula C18H15BrF3N3O2S and a molecular weight of 474.30 g/mol. Its IUPAC name is 2-amino-4-bromo-N-[(5-cyano-2-ethylsulfanylphenyl)methyl]-5-(trifluoromethoxy)benzamide.

Molecular Properties

Compound Name2-amino-4-bromo-N-[(5-cyano-2-ethylsulfanylphenyl)methyl]-5-(trifluoromethoxy)benzamide
PubChem CID159385415
Molecular FormulaC18H15BrF3N3O2S
Molecular Weight474.30 g/mol
Exact Mass473.00
IUPAC Name2-amino-4-bromo-N-[(5-cyano-2-ethylsulfanylphenyl)methyl]-5-(trifluoromethoxy)benzamide
SMILESCCSc1ccc(C#N)cc1CNC(=O)c1cc(OC(F)(F)F)c(Br)cc1N
InChIInChI=1S/C18H15BrF3N3O2S/c1-2-28-16-4-3-10(8-23)5-11(16)9-25-17(26)12-6-15(27-18(20,21)22)13(19)7-14(12)24/h3-7H,2,9,24H2,1H3,(H,25,26)
InChIKeyLLKWJTUCAAYSHM-UHFFFAOYSA-N
XLogP4.84
TPSA88.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.30
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-bromo-N-[(5-cyano-2-ethylsulfanylphenyl)methyl]-5-(trifluoromethoxy)benzamide?
The IUPAC name of 2-amino-4-bromo-N-[(5-cyano-2-ethylsulfanylphenyl)methyl]-5-(trifluoromethoxy)benzamide (CID 159385415) is 2-amino-4-bromo-N-[(5-cyano-2-ethylsulfanylphenyl)methyl]-5-(trifluoromethoxy)benzamide.
What is the SMILES notation for 2-amino-4-bromo-N-[(5-cyano-2-ethylsulfanylphenyl)methyl]-5-(trifluoromethoxy)benzamide?
The canonical SMILES for 2-amino-4-bromo-N-[(5-cyano-2-ethylsulfanylphenyl)methyl]-5-(trifluoromethoxy)benzamide is CCSc1ccc(C#N)cc1CNC(=O)c1cc(OC(F)(F)F)c(Br)cc1N.
What is the InChIKey of 2-amino-4-bromo-N-[(5-cyano-2-ethylsulfanylphenyl)methyl]-5-(trifluoromethoxy)benzamide?
The InChIKey is LLKWJTUCAAYSHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrF3N3O2S/c1-2-28-16-4-3-10(8-23)5-11(16)9-25-17(26)12-6-15(27-18(20,21)22)13(19)7-14(12)24/h3-7H,2,9,24H2,1H3,(H,25,26).
What are the key properties of 2-amino-4-bromo-N-[(5-cyano-2-ethylsulfanylphenyl)methyl]-5-(trifluoromethoxy)benzamide?
2-amino-4-bromo-N-[(5-cyano-2-ethylsulfanylphenyl)methyl]-5-(trifluoromethoxy)benzamide has a molecular weight of 474.30 g/mol, XLogP of 4.84, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-bromo-N-[(5-cyano-2-ethylsulfanylphenyl)methyl]-5-(trifluoromethoxy)benzamide is sourced from PubChem (CID 159385415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).