N-(3-amino-2-methylpropyl)-5-bromo-2-fluoro-N-methylbenzenesulfonamide

C11H16BrFN2O2S — CID 115272371

IUPACN-(3-amino-2-methylpropyl)-5-bromo-2-fluoro-N-methylbenzenesulfonamide
SMILESCC(CN)CN(C)S(=O)(=O)c1cc(Br)ccc1F
InChIInChI=1S/C11H16BrFN2O2S/c1-8(6-14)7-15(2)18(16,17)11-5-9(12)3-4-10(11)13/h3-5,8H,6-7,14H2,1-2H3
InChIKeyXTHHZECFWBMOCP-UHFFFAOYSA-N
MW339.23 g/mol
LogP1.80
Rot. Bonds5

About N-(3-amino-2-methylpropyl)-5-bromo-2-fluoro-N-methylbenzenesulfonamide

N-(3-amino-2-methylpropyl)-5-bromo-2-fluoro-N-methylbenzenesulfonamide (PubChem CID 115272371) has the molecular formula C11H16BrFN2O2S and a molecular weight of 339.23 g/mol. Its IUPAC name is N-(3-amino-2-methylpropyl)-5-bromo-2-fluoro-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(3-amino-2-methylpropyl)-5-bromo-2-fluoro-N-methylbenzenesulfonamide
PubChem CID115272371
Molecular FormulaC11H16BrFN2O2S
Molecular Weight339.23 g/mol
Exact Mass338.01
IUPAC NameN-(3-amino-2-methylpropyl)-5-bromo-2-fluoro-N-methylbenzenesulfonamide
SMILESCC(CN)CN(C)S(=O)(=O)c1cc(Br)ccc1F
InChIInChI=1S/C11H16BrFN2O2S/c1-8(6-14)7-15(2)18(16,17)11-5-9(12)3-4-10(11)13/h3-5,8H,6-7,14H2,1-2H3
InChIKeyXTHHZECFWBMOCP-UHFFFAOYSA-N
XLogP1.80
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.23
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-amino-2-methylpropyl)-3,4-difluoro-N-methylbenzenesulfonamide
CID 54992099
2,4-dibromo-N-methyl-N-(2-methylbutyl)benzenesulfonamide
CID 54922280
5-bromo-N,N-diethyl-2-fluorobenzenesulfonamide
CID 110760985
5-bromo-N-(2-hydroxypropyl)-N,2-dimethylbenzenesulfonamide
CID 62334094
N-(2-aminopropyl)-2-fluoro-N-methyl-5-methylsulfonylbenzenesulfonamide
CID 63767352
2,4-dibromo-N-(2-hydroxypropyl)-N-methylbenzenesulfonamide
CID 62333139
2-(5-bromo-2-fluorophenyl)sulfonyl-2-methylpropan-1-amine
CID 116855220
4-bromo-2-fluoro-N-(2-hydroxy-2-methylpropyl)-N-methylbenzenesulfonamide
CID 75509763
4-bromo-2-fluoro-N-(2-hydroxyethyl)-N-methylbenzenesulfonamide
CID 116527699
N-(3-aminopropyl)-2,5-dibromo-N-methylbenzenesulfonamide
CID 113285756
2-[(4-bromo-2-fluorophenyl)sulfonyl-methylamino]-N-propan-2-ylacetamide
CID 116528263
4-bromo-N-[1-(dimethylamino)propan-2-yl]-N-ethyl-2-fluorobenzenesulfonamide
CID 103190530

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-2-methylpropyl)-5-bromo-2-fluoro-N-methylbenzenesulfonamide?
The IUPAC name of N-(3-amino-2-methylpropyl)-5-bromo-2-fluoro-N-methylbenzenesulfonamide (CID 115272371) is N-(3-amino-2-methylpropyl)-5-bromo-2-fluoro-N-methylbenzenesulfonamide.
What is the SMILES notation for N-(3-amino-2-methylpropyl)-5-bromo-2-fluoro-N-methylbenzenesulfonamide?
The canonical SMILES for N-(3-amino-2-methylpropyl)-5-bromo-2-fluoro-N-methylbenzenesulfonamide is CC(CN)CN(C)S(=O)(=O)c1cc(Br)ccc1F.
What is the InChIKey of N-(3-amino-2-methylpropyl)-5-bromo-2-fluoro-N-methylbenzenesulfonamide?
The InChIKey is XTHHZECFWBMOCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrFN2O2S/c1-8(6-14)7-15(2)18(16,17)11-5-9(12)3-4-10(11)13/h3-5,8H,6-7,14H2,1-2H3.
What are the key properties of N-(3-amino-2-methylpropyl)-5-bromo-2-fluoro-N-methylbenzenesulfonamide?
N-(3-amino-2-methylpropyl)-5-bromo-2-fluoro-N-methylbenzenesulfonamide has a molecular weight of 339.23 g/mol, XLogP of 1.80, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-2-methylpropyl)-5-bromo-2-fluoro-N-methylbenzenesulfonamide is sourced from PubChem (CID 115272371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).