3-bromo-4-fluoro-N-methyl-N-(4-methylsulfanylbutan-2-yl)benzamide

C13H17BrFNOS — CID 103707593

IUPAC3-bromo-4-fluoro-N-methyl-N-(4-methylsulfanylbutan-2-yl)benzamide
SMILESCSCCC(C)N(C)C(=O)c1ccc(F)c(Br)c1
InChIInChI=1S/C13H17BrFNOS/c1-9(6-7-18-3)16(2)13(17)10-4-5-12(15)11(14)8-10/h4-5,8-9H,6-7H2,1-3H3
InChIKeyKCBYYZAONNDZSB-UHFFFAOYSA-N
MW334.25 g/mol
LogP3.80
Rot. Bonds5

About 3-bromo-4-fluoro-N-methyl-N-(4-methylsulfanylbutan-2-yl)benzamide

3-bromo-4-fluoro-N-methyl-N-(4-methylsulfanylbutan-2-yl)benzamide (PubChem CID 103707593) has the molecular formula C13H17BrFNOS and a molecular weight of 334.25 g/mol. Its IUPAC name is 3-bromo-4-fluoro-N-methyl-N-(4-methylsulfanylbutan-2-yl)benzamide.

Molecular Properties

Compound Name3-bromo-4-fluoro-N-methyl-N-(4-methylsulfanylbutan-2-yl)benzamide
PubChem CID103707593
Molecular FormulaC13H17BrFNOS
Molecular Weight334.25 g/mol
Exact Mass333.02
IUPAC Name3-bromo-4-fluoro-N-methyl-N-(4-methylsulfanylbutan-2-yl)benzamide
SMILESCSCCC(C)N(C)C(=O)c1ccc(F)c(Br)c1
InChIInChI=1S/C13H17BrFNOS/c1-9(6-7-18-3)16(2)13(17)10-4-5-12(15)11(14)8-10/h4-5,8-9H,6-7H2,1-3H3
InChIKeyKCBYYZAONNDZSB-UHFFFAOYSA-N
XLogP3.80
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.25
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-bromo-N-(1-bromopropan-2-yl)-4-fluoro-N-methylbenzamide
CID 107956806
4-bromo-3-fluoro-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzamide
CID 112692087
2-bromo-4-chloro-N-methyl-N-(4-methylsulfanylbutan-2-yl)benzamide
CID 103765320
6-bromo-N-methyl-N-(4-methylsulfanylbutan-2-yl)pyridine-3-carboxamide
CID 115669895
3-bromo-N,5-dimethyl-N-(4-methylsulfanylbutan-2-yl)benzamide
CID 113461448
3-hydroxy-N-methyl-N-(4-methylsulfanylbutan-2-yl)benzamide
CID 113366826
2-[(3-bromo-4-fluorobenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 114019590
4-chloro-N-methyl-N-(4-methylsulfanylbutan-2-yl)-3-nitrobenzamide
CID 115636279
3-bromo-4-chloro-N-methyl-N-pentan-2-ylbenzamide
CID 103841633
2-(ethylamino)-N-methyl-N-(4-methylsulfanylbutan-2-yl)pyridine-4-carboxamide
CID 115683356
4-amino-3,5-dichloro-N-methyl-N-(4-methylsulfanylbutan-2-yl)benzamide
CID 115869170
N-methyl-4-(methylamino)-N-(4-methylsulfanylbutan-2-yl)-3-nitrobenzamide
CID 115637136

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-fluoro-N-methyl-N-(4-methylsulfanylbutan-2-yl)benzamide?
The IUPAC name of 3-bromo-4-fluoro-N-methyl-N-(4-methylsulfanylbutan-2-yl)benzamide (CID 103707593) is 3-bromo-4-fluoro-N-methyl-N-(4-methylsulfanylbutan-2-yl)benzamide.
What is the SMILES notation for 3-bromo-4-fluoro-N-methyl-N-(4-methylsulfanylbutan-2-yl)benzamide?
The canonical SMILES for 3-bromo-4-fluoro-N-methyl-N-(4-methylsulfanylbutan-2-yl)benzamide is CSCCC(C)N(C)C(=O)c1ccc(F)c(Br)c1.
What is the InChIKey of 3-bromo-4-fluoro-N-methyl-N-(4-methylsulfanylbutan-2-yl)benzamide?
The InChIKey is KCBYYZAONNDZSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrFNOS/c1-9(6-7-18-3)16(2)13(17)10-4-5-12(15)11(14)8-10/h4-5,8-9H,6-7H2,1-3H3.
What are the key properties of 3-bromo-4-fluoro-N-methyl-N-(4-methylsulfanylbutan-2-yl)benzamide?
3-bromo-4-fluoro-N-methyl-N-(4-methylsulfanylbutan-2-yl)benzamide has a molecular weight of 334.25 g/mol, XLogP of 3.80, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-fluoro-N-methyl-N-(4-methylsulfanylbutan-2-yl)benzamide is sourced from PubChem (CID 103707593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).