3-bromo-2-chloro-N-(4-ethylsulfanylbutan-2-yl)benzamide

C13H17BrClNOS — CID 113362656

IUPAC3-bromo-2-chloro-N-(4-ethylsulfanylbutan-2-yl)benzamide
SMILESCCSCCC(C)NC(=O)c1cccc(Br)c1Cl
InChIInChI=1S/C13H17BrClNOS/c1-3-18-8-7-9(2)16-13(17)10-5-4-6-11(14)12(10)15/h4-6,9H,3,7-8H2,1-2H3,(H,16,17)
InChIKeyZWTFNOKAJHCONC-UHFFFAOYSA-N
MW350.71 g/mol
LogP4.36
Rot. Bonds6

About 3-bromo-2-chloro-N-(4-ethylsulfanylbutan-2-yl)benzamide

3-bromo-2-chloro-N-(4-ethylsulfanylbutan-2-yl)benzamide (PubChem CID 113362656) has the molecular formula C13H17BrClNOS and a molecular weight of 350.71 g/mol. Its IUPAC name is 3-bromo-2-chloro-N-(4-ethylsulfanylbutan-2-yl)benzamide.

Molecular Properties

Compound Name3-bromo-2-chloro-N-(4-ethylsulfanylbutan-2-yl)benzamide
PubChem CID113362656
Molecular FormulaC13H17BrClNOS
Molecular Weight350.71 g/mol
Exact Mass348.99
IUPAC Name3-bromo-2-chloro-N-(4-ethylsulfanylbutan-2-yl)benzamide
SMILESCCSCCC(C)NC(=O)c1cccc(Br)c1Cl
InChIInChI=1S/C13H17BrClNOS/c1-3-18-8-7-9(2)16-13(17)10-5-4-6-11(14)12(10)15/h4-6,9H,3,7-8H2,1-2H3,(H,16,17)
InChIKeyZWTFNOKAJHCONC-UHFFFAOYSA-N
XLogP4.36
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.71
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-2-chloro-N-(1-methylsulfanylpropan-2-yl)benzamide
CID 103990835
2-amino-N-(4-ethylsulfanylbutan-2-yl)benzamide
CID 115747545
5-bromo-2-chloro-N-(4-ethylsulfanylbutan-2-yl)benzamide
CID 115662149
5-[(3-bromo-2-chlorobenzoyl)amino]hexanoic acid
CID 113402887
3-bromo-2-chloro-N-(1-methoxypropan-2-yl)benzamide
CID 103975283
ethyl 3-[(3-bromo-2-chlorobenzoyl)amino]butanoate
CID 122136457
3-bromo-2-chloro-N-(1-pyrazol-1-ylpropan-2-yl)benzamide
CID 103994641
3-bromo-N-(1-ethylsulfanylpropan-2-yl)-2-fluorobenzamide
CID 106547482
3-bromo-2-chloro-N-(1-iodo-3-methylbutan-2-yl)benzamide
CID 107860048
3-bromo-2-chloro-N-(1-methoxypentan-2-yl)benzamide
CID 113402978
3-bromo-2-chloro-N-[4-methyl-1-(methylamino)-1-oxopentan-2-yl]benzamide
CID 103994750
(2S)-2-[(3-bromo-2-chlorobenzoyl)amino]-4-hydroxybutanoic acid
CID 114004845

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-chloro-N-(4-ethylsulfanylbutan-2-yl)benzamide?
The IUPAC name of 3-bromo-2-chloro-N-(4-ethylsulfanylbutan-2-yl)benzamide (CID 113362656) is 3-bromo-2-chloro-N-(4-ethylsulfanylbutan-2-yl)benzamide.
What is the SMILES notation for 3-bromo-2-chloro-N-(4-ethylsulfanylbutan-2-yl)benzamide?
The canonical SMILES for 3-bromo-2-chloro-N-(4-ethylsulfanylbutan-2-yl)benzamide is CCSCCC(C)NC(=O)c1cccc(Br)c1Cl.
What is the InChIKey of 3-bromo-2-chloro-N-(4-ethylsulfanylbutan-2-yl)benzamide?
The InChIKey is ZWTFNOKAJHCONC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrClNOS/c1-3-18-8-7-9(2)16-13(17)10-5-4-6-11(14)12(10)15/h4-6,9H,3,7-8H2,1-2H3,(H,16,17).
What are the key properties of 3-bromo-2-chloro-N-(4-ethylsulfanylbutan-2-yl)benzamide?
3-bromo-2-chloro-N-(4-ethylsulfanylbutan-2-yl)benzamide has a molecular weight of 350.71 g/mol, XLogP of 4.36, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-chloro-N-(4-ethylsulfanylbutan-2-yl)benzamide is sourced from PubChem (CID 113362656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).