4-bromo-N-[(5-chloro-2-ethylsulfanylphenyl)methyl]-3-(trifluoromethyl)benzamide

C17H14BrClF3NOS — CID 134548650

IUPAC4-bromo-N-[(5-chloro-2-ethylsulfanylphenyl)methyl]-3-(trifluoromethyl)benzamide
SMILESCCSc1ccc(Cl)cc1CNC(=O)c1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C17H14BrClF3NOS/c1-2-25-15-6-4-12(19)7-11(15)9-23-16(24)10-3-5-14(18)13(8-10)17(20,21)22/h3-8H,2,9H2,1H3,(H,23,24)
InChIKeyIHLPQAXAJMXESR-UHFFFAOYSA-N
MW452.72 g/mol
LogP6.16
Rot. Bonds5

About 4-bromo-N-[(5-chloro-2-ethylsulfanylphenyl)methyl]-3-(trifluoromethyl)benzamide

4-bromo-N-[(5-chloro-2-ethylsulfanylphenyl)methyl]-3-(trifluoromethyl)benzamide (PubChem CID 134548650) has the molecular formula C17H14BrClF3NOS and a molecular weight of 452.72 g/mol. Its IUPAC name is 4-bromo-N-[(5-chloro-2-ethylsulfanylphenyl)methyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-bromo-N-[(5-chloro-2-ethylsulfanylphenyl)methyl]-3-(trifluoromethyl)benzamide
PubChem CID134548650
Molecular FormulaC17H14BrClF3NOS
Molecular Weight452.72 g/mol
Exact Mass450.96
IUPAC Name4-bromo-N-[(5-chloro-2-ethylsulfanylphenyl)methyl]-3-(trifluoromethyl)benzamide
SMILESCCSc1ccc(Cl)cc1CNC(=O)c1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C17H14BrClF3NOS/c1-2-25-15-6-4-12(19)7-11(15)9-23-16(24)10-3-5-14(18)13(8-10)17(20,21)22/h3-8H,2,9H2,1H3,(H,23,24)
InChIKeyIHLPQAXAJMXESR-UHFFFAOYSA-N
XLogP6.16
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.72
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(5-chloro-2-ethylsulfanylphenyl)methyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of 4-bromo-N-[(5-chloro-2-ethylsulfanylphenyl)methyl]-3-(trifluoromethyl)benzamide (CID 134548650) is 4-bromo-N-[(5-chloro-2-ethylsulfanylphenyl)methyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-bromo-N-[(5-chloro-2-ethylsulfanylphenyl)methyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for 4-bromo-N-[(5-chloro-2-ethylsulfanylphenyl)methyl]-3-(trifluoromethyl)benzamide is CCSc1ccc(Cl)cc1CNC(=O)c1ccc(Br)c(C(F)(F)F)c1.
What is the InChIKey of 4-bromo-N-[(5-chloro-2-ethylsulfanylphenyl)methyl]-3-(trifluoromethyl)benzamide?
The InChIKey is IHLPQAXAJMXESR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrClF3NOS/c1-2-25-15-6-4-12(19)7-11(15)9-23-16(24)10-3-5-14(18)13(8-10)17(20,21)22/h3-8H,2,9H2,1H3,(H,23,24).
What are the key properties of 4-bromo-N-[(5-chloro-2-ethylsulfanylphenyl)methyl]-3-(trifluoromethyl)benzamide?
4-bromo-N-[(5-chloro-2-ethylsulfanylphenyl)methyl]-3-(trifluoromethyl)benzamide has a molecular weight of 452.72 g/mol, XLogP of 6.16, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(5-chloro-2-ethylsulfanylphenyl)methyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 134548650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).