2-bromo-N-(3-methylsulfinylbutyl)-5-(trifluoromethyl)benzamide

C13H15BrF3NO2S — CID 115742493

IUPAC2-bromo-N-(3-methylsulfinylbutyl)-5-(trifluoromethyl)benzamide
SMILESCC(CCNC(=O)c1cc(C(F)(F)F)ccc1Br)S(C)=O
InChIInChI=1S/C13H15BrF3NO2S/c1-8(21(2)20)5-6-18-12(19)10-7-9(13(15,16)17)3-4-11(10)14/h3-4,7-8H,5-6H2,1-2H3,(H,18,19)
InChIKeyRSAZJOQAKWFXIH-UHFFFAOYSA-N
MW386.23 g/mol
LogP3.35
Rot. Bonds5

About 2-bromo-N-(3-methylsulfinylbutyl)-5-(trifluoromethyl)benzamide

2-bromo-N-(3-methylsulfinylbutyl)-5-(trifluoromethyl)benzamide (PubChem CID 115742493) has the molecular formula C13H15BrF3NO2S and a molecular weight of 386.23 g/mol. Its IUPAC name is 2-bromo-N-(3-methylsulfinylbutyl)-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-bromo-N-(3-methylsulfinylbutyl)-5-(trifluoromethyl)benzamide
PubChem CID115742493
Molecular FormulaC13H15BrF3NO2S
Molecular Weight386.23 g/mol
Exact Mass385.00
IUPAC Name2-bromo-N-(3-methylsulfinylbutyl)-5-(trifluoromethyl)benzamide
SMILESCC(CCNC(=O)c1cc(C(F)(F)F)ccc1Br)S(C)=O
InChIInChI=1S/C13H15BrF3NO2S/c1-8(21(2)20)5-6-18-12(19)10-7-9(13(15,16)17)3-4-11(10)14/h3-4,7-8H,5-6H2,1-2H3,(H,18,19)
InChIKeyRSAZJOQAKWFXIH-UHFFFAOYSA-N
XLogP3.35
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.23
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-bromo-N-(3-methylsulfinylbutyl)-5-(trifluoromethyl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-bromo-N-(3-methylsulfinylbutyl)-5-sulfamoylbenzamide
CID 115729445
4-bromo-N-(3-methylsulfinylbutyl)-2-(trifluoromethyl)benzamide
CID 103925344
2-bromo-5-(trifluoromethyl)-N-(2,3,3-trimethylbutyl)benzamide
CID 83142426
2-bromo-N-[2-(3-hydroxypropylsulfanyl)ethyl]-5-(trifluoromethyl)benzamide
CID 103819806
2-bromo-N-(3,3,3-trifluoro-2-hydroxypropyl)-5-(trifluoromethyl)benzamide
CID 103819616
3-chloro-N-[(3R)-3-[(S)-methylsulfinyl]butyl]-5-(trifluoromethyl)benzamide
CID 99632356
2-bromo-N-(2,2-dimethylbutyl)-5-(trifluoromethyl)benzamide
CID 103461931
methyl 2-bromo-3-[[2-bromo-5-(trifluoromethyl)benzoyl]amino]propanoate
CID 103492494
2,3-difluoro-N-(3-methylsulfinylbutyl)pyridine-4-carboxamide
CID 105381610
(2S,3R)-2-[[2-bromo-5-(trifluoromethyl)benzoyl]amino]-3-hydroxybutanoic acid
CID 104965036
2-hydroxy-5-methyl-N-(3-methylsulfinylbutyl)benzamide
CID 115735985
2-bromo-N-[(1-ethylcyclopropyl)methyl]-5-(trifluoromethyl)benzamide
CID 103816659

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(3-methylsulfinylbutyl)-5-(trifluoromethyl)benzamide?
The IUPAC name of 2-bromo-N-(3-methylsulfinylbutyl)-5-(trifluoromethyl)benzamide (CID 115742493) is 2-bromo-N-(3-methylsulfinylbutyl)-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-bromo-N-(3-methylsulfinylbutyl)-5-(trifluoromethyl)benzamide?
The canonical SMILES for 2-bromo-N-(3-methylsulfinylbutyl)-5-(trifluoromethyl)benzamide is CC(CCNC(=O)c1cc(C(F)(F)F)ccc1Br)S(C)=O.
What is the InChIKey of 2-bromo-N-(3-methylsulfinylbutyl)-5-(trifluoromethyl)benzamide?
The InChIKey is RSAZJOQAKWFXIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrF3NO2S/c1-8(21(2)20)5-6-18-12(19)10-7-9(13(15,16)17)3-4-11(10)14/h3-4,7-8H,5-6H2,1-2H3,(H,18,19).
What are the key properties of 2-bromo-N-(3-methylsulfinylbutyl)-5-(trifluoromethyl)benzamide?
2-bromo-N-(3-methylsulfinylbutyl)-5-(trifluoromethyl)benzamide has a molecular weight of 386.23 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(3-methylsulfinylbutyl)-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 115742493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).