3,5-dibromo-N-[1-(4-methylsulfanylphenyl)ethyl]benzamide

C16H15Br2NOS — CID 107980230

IUPAC3,5-dibromo-N-[1-(4-methylsulfanylphenyl)ethyl]benzamide
SMILESCSc1ccc(C(C)NC(=O)c2cc(Br)cc(Br)c2)cc1
InChIInChI=1S/C16H15Br2NOS/c1-10(11-3-5-15(21-2)6-4-11)19-16(20)12-7-13(17)9-14(18)8-12/h3-10H,1-2H3,(H,19,20)
InChIKeyIKNMAATTYZOJIL-UHFFFAOYSA-N
MW429.18 g/mol
LogP5.42
Rot. Bonds4

About 3,5-dibromo-N-[1-(4-methylsulfanylphenyl)ethyl]benzamide

3,5-dibromo-N-[1-(4-methylsulfanylphenyl)ethyl]benzamide (PubChem CID 107980230) has the molecular formula C16H15Br2NOS and a molecular weight of 429.18 g/mol. Its IUPAC name is 3,5-dibromo-N-[1-(4-methylsulfanylphenyl)ethyl]benzamide.

Molecular Properties

Compound Name3,5-dibromo-N-[1-(4-methylsulfanylphenyl)ethyl]benzamide
PubChem CID107980230
Molecular FormulaC16H15Br2NOS
Molecular Weight429.18 g/mol
Exact Mass426.92
IUPAC Name3,5-dibromo-N-[1-(4-methylsulfanylphenyl)ethyl]benzamide
SMILESCSc1ccc(C(C)NC(=O)c2cc(Br)cc(Br)c2)cc1
InChIInChI=1S/C16H15Br2NOS/c1-10(11-3-5-15(21-2)6-4-11)19-16(20)12-7-13(17)9-14(18)8-12/h3-10H,1-2H3,(H,19,20)
InChIKeyIKNMAATTYZOJIL-UHFFFAOYSA-N
XLogP5.42
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.18
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-bromo-5-chloro-N-[1-(4-methylsulfanylphenyl)ethyl]benzamide
CID 107951925
3-bromo-4-methyl-N-[1-(4-methylsulfanylphenyl)ethyl]benzamide
CID 81458325
N-[1-(4-methylsulfanylphenyl)ethyl]pyridine-4-carboxamide
CID 42959631
4-chloro-N-[1-(4-methylsulfanylphenyl)ethyl]benzamide
CID 43874065
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
5-bromo-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide
CID 2449849
3-cyano-N-[1-(4-methylsulfanylphenyl)ethyl]benzamide
CID 42959635
4-ethoxy-3-methyl-N-[(1S)-1-(4-methylsulfanylphenyl)ethyl]benzamide
CID 28558297
N-[1-(3,4-dimethoxyphenyl)ethyl]-4-methylsulfanylbenzamide
CID 78852706
N-[(1R)-1-(4-bromophenyl)ethyl]-1-(4-methylsulfanylphenyl)ethanamine
CID 81355164

Frequently Asked Questions

What is the IUPAC name of 3,5-dibromo-N-[1-(4-methylsulfanylphenyl)ethyl]benzamide?
The IUPAC name of 3,5-dibromo-N-[1-(4-methylsulfanylphenyl)ethyl]benzamide (CID 107980230) is 3,5-dibromo-N-[1-(4-methylsulfanylphenyl)ethyl]benzamide.
What is the SMILES notation for 3,5-dibromo-N-[1-(4-methylsulfanylphenyl)ethyl]benzamide?
The canonical SMILES for 3,5-dibromo-N-[1-(4-methylsulfanylphenyl)ethyl]benzamide is CSc1ccc(C(C)NC(=O)c2cc(Br)cc(Br)c2)cc1.
What is the InChIKey of 3,5-dibromo-N-[1-(4-methylsulfanylphenyl)ethyl]benzamide?
The InChIKey is IKNMAATTYZOJIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Br2NOS/c1-10(11-3-5-15(21-2)6-4-11)19-16(20)12-7-13(17)9-14(18)8-12/h3-10H,1-2H3,(H,19,20).
What are the key properties of 3,5-dibromo-N-[1-(4-methylsulfanylphenyl)ethyl]benzamide?
3,5-dibromo-N-[1-(4-methylsulfanylphenyl)ethyl]benzamide has a molecular weight of 429.18 g/mol, XLogP of 5.42, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dibromo-N-[1-(4-methylsulfanylphenyl)ethyl]benzamide is sourced from PubChem (CID 107980230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).