3-bromo-4-methyl-N-[1-(4-methylsulfanylphenyl)ethyl]benzamide

C17H18BrNOS — CID 81458325

IUPAC3-bromo-4-methyl-N-[1-(4-methylsulfanylphenyl)ethyl]benzamide
SMILESCSc1ccc(C(C)NC(=O)c2ccc(C)c(Br)c2)cc1
InChIInChI=1S/C17H18BrNOS/c1-11-4-5-14(10-16(11)18)17(20)19-12(2)13-6-8-15(21-3)9-7-13/h4-10,12H,1-3H3,(H,19,20)
InChIKeyVBKLEGOJWGKZQR-UHFFFAOYSA-N
MW364.31 g/mol
LogP4.97
Rot. Bonds4

About 3-bromo-4-methyl-N-[1-(4-methylsulfanylphenyl)ethyl]benzamide

3-bromo-4-methyl-N-[1-(4-methylsulfanylphenyl)ethyl]benzamide (PubChem CID 81458325) has the molecular formula C17H18BrNOS and a molecular weight of 364.31 g/mol. Its IUPAC name is 3-bromo-4-methyl-N-[1-(4-methylsulfanylphenyl)ethyl]benzamide.

Molecular Properties

Compound Name3-bromo-4-methyl-N-[1-(4-methylsulfanylphenyl)ethyl]benzamide
PubChem CID81458325
Molecular FormulaC17H18BrNOS
Molecular Weight364.31 g/mol
Exact Mass363.03
IUPAC Name3-bromo-4-methyl-N-[1-(4-methylsulfanylphenyl)ethyl]benzamide
SMILESCSc1ccc(C(C)NC(=O)c2ccc(C)c(Br)c2)cc1
InChIInChI=1S/C17H18BrNOS/c1-11-4-5-14(10-16(11)18)17(20)19-12(2)13-6-8-15(21-3)9-7-13/h4-10,12H,1-3H3,(H,19,20)
InChIKeyVBKLEGOJWGKZQR-UHFFFAOYSA-N
XLogP4.97
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.31
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3,5-dibromo-N-[1-(4-methylsulfanylphenyl)ethyl]benzamide
CID 107980230
4-ethoxy-3-methyl-N-[(1S)-1-(4-methylsulfanylphenyl)ethyl]benzamide
CID 28558297
4-chloro-N-[1-(4-methylsulfanylphenyl)ethyl]benzamide
CID 43874065
N-[1-(4-bromophenyl)ethyl]-3-fluoro-4-methylbenzamide
CID 45351842
3-bromo-5-chloro-N-[1-(4-methylsulfanylphenyl)ethyl]benzamide
CID 107951925
3-bromo-N-[1-(2,6-difluorophenyl)ethyl]-4-methylbenzamide
CID 81457778
3-bromo-4-fluoro-N-[1-(4-fluorophenyl)ethyl]benzamide
CID 103706387
4-methoxy-N-[(1R)-1-(4-methylsulfanylphenyl)ethyl]benzamide
CID 28558127
4,5-dibromo-N-[1-(4-methylsulfanylphenyl)ethyl]thiophene-2-carboxamide
CID 80536523
2-fluoro-N-[1-(4-methylsulfanylphenyl)ethyl]pyridine-4-carboxamide
CID 61295487
N-[1-(4-methylsulfanylphenyl)ethyl]pyridine-4-carboxamide
CID 42959631
3-bromo-N-[1-(2,4-dimethylphenyl)ethyl]-4-methylbenzamide
CID 81457779

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-methyl-N-[1-(4-methylsulfanylphenyl)ethyl]benzamide?
The IUPAC name of 3-bromo-4-methyl-N-[1-(4-methylsulfanylphenyl)ethyl]benzamide (CID 81458325) is 3-bromo-4-methyl-N-[1-(4-methylsulfanylphenyl)ethyl]benzamide.
What is the SMILES notation for 3-bromo-4-methyl-N-[1-(4-methylsulfanylphenyl)ethyl]benzamide?
The canonical SMILES for 3-bromo-4-methyl-N-[1-(4-methylsulfanylphenyl)ethyl]benzamide is CSc1ccc(C(C)NC(=O)c2ccc(C)c(Br)c2)cc1.
What is the InChIKey of 3-bromo-4-methyl-N-[1-(4-methylsulfanylphenyl)ethyl]benzamide?
The InChIKey is VBKLEGOJWGKZQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNOS/c1-11-4-5-14(10-16(11)18)17(20)19-12(2)13-6-8-15(21-3)9-7-13/h4-10,12H,1-3H3,(H,19,20).
What are the key properties of 3-bromo-4-methyl-N-[1-(4-methylsulfanylphenyl)ethyl]benzamide?
3-bromo-4-methyl-N-[1-(4-methylsulfanylphenyl)ethyl]benzamide has a molecular weight of 364.31 g/mol, XLogP of 4.97, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-methyl-N-[1-(4-methylsulfanylphenyl)ethyl]benzamide is sourced from PubChem (CID 81458325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).