2-bromo-N-(2-ethyl-2-methylsulfanylbutyl)-5-methylbenzamide

C15H22BrNOS — CID 113259213

IUPAC2-bromo-N-(2-ethyl-2-methylsulfanylbutyl)-5-methylbenzamide
SMILESCCC(CC)(CNC(=O)c1cc(C)ccc1Br)SC
InChIInChI=1S/C15H22BrNOS/c1-5-15(6-2,19-4)10-17-14(18)12-9-11(3)7-8-13(12)16/h7-9H,5-6,10H2,1-4H3,(H,17,18)
InChIKeyKNVPQQLCSVJDBT-UHFFFAOYSA-N
MW344.32 g/mol
LogP4.41
Rot. Bonds6

About 2-bromo-N-(2-ethyl-2-methylsulfanylbutyl)-5-methylbenzamide

2-bromo-N-(2-ethyl-2-methylsulfanylbutyl)-5-methylbenzamide (PubChem CID 113259213) has the molecular formula C15H22BrNOS and a molecular weight of 344.32 g/mol. Its IUPAC name is 2-bromo-N-(2-ethyl-2-methylsulfanylbutyl)-5-methylbenzamide.

Molecular Properties

Compound Name2-bromo-N-(2-ethyl-2-methylsulfanylbutyl)-5-methylbenzamide
PubChem CID113259213
Molecular FormulaC15H22BrNOS
Molecular Weight344.32 g/mol
Exact Mass343.06
IUPAC Name2-bromo-N-(2-ethyl-2-methylsulfanylbutyl)-5-methylbenzamide
SMILESCCC(CC)(CNC(=O)c1cc(C)ccc1Br)SC
InChIInChI=1S/C15H22BrNOS/c1-5-15(6-2,19-4)10-17-14(18)12-9-11(3)7-8-13(12)16/h7-9H,5-6,10H2,1-4H3,(H,17,18)
InChIKeyKNVPQQLCSVJDBT-UHFFFAOYSA-N
XLogP4.41
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.32
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(2-ethyl-2-methylsulfanylbutyl)-5-methylbenzamide?
The IUPAC name of 2-bromo-N-(2-ethyl-2-methylsulfanylbutyl)-5-methylbenzamide (CID 113259213) is 2-bromo-N-(2-ethyl-2-methylsulfanylbutyl)-5-methylbenzamide.
What is the SMILES notation for 2-bromo-N-(2-ethyl-2-methylsulfanylbutyl)-5-methylbenzamide?
The canonical SMILES for 2-bromo-N-(2-ethyl-2-methylsulfanylbutyl)-5-methylbenzamide is CCC(CC)(CNC(=O)c1cc(C)ccc1Br)SC.
What is the InChIKey of 2-bromo-N-(2-ethyl-2-methylsulfanylbutyl)-5-methylbenzamide?
The InChIKey is KNVPQQLCSVJDBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNOS/c1-5-15(6-2,19-4)10-17-14(18)12-9-11(3)7-8-13(12)16/h7-9H,5-6,10H2,1-4H3,(H,17,18).
What are the key properties of 2-bromo-N-(2-ethyl-2-methylsulfanylbutyl)-5-methylbenzamide?
2-bromo-N-(2-ethyl-2-methylsulfanylbutyl)-5-methylbenzamide has a molecular weight of 344.32 g/mol, XLogP of 4.41, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(2-ethyl-2-methylsulfanylbutyl)-5-methylbenzamide is sourced from PubChem (CID 113259213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).