N-(4-aminobutyl)-5-bromo-4-fluoro-2-methylbenzenesulfonamide

C11H16BrFN2O2S — CID 120713373

IUPACN-(4-aminobutyl)-5-bromo-4-fluoro-2-methylbenzenesulfonamide
SMILESCc1cc(F)c(Br)cc1S(=O)(=O)NCCCCN
InChIInChI=1S/C11H16BrFN2O2S/c1-8-6-10(13)9(12)7-11(8)18(16,17)15-5-3-2-4-14/h6-7,15H,2-5,14H2,1H3
InChIKeyXXTLWEOYJMVFAR-UHFFFAOYSA-N
MW339.23 g/mol
LogP1.91
Rot. Bonds6

About N-(4-aminobutyl)-5-bromo-4-fluoro-2-methylbenzenesulfonamide

N-(4-aminobutyl)-5-bromo-4-fluoro-2-methylbenzenesulfonamide (PubChem CID 120713373) has the molecular formula C11H16BrFN2O2S and a molecular weight of 339.23 g/mol. Its IUPAC name is N-(4-aminobutyl)-5-bromo-4-fluoro-2-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(4-aminobutyl)-5-bromo-4-fluoro-2-methylbenzenesulfonamide
PubChem CID120713373
Molecular FormulaC11H16BrFN2O2S
Molecular Weight339.23 g/mol
Exact Mass338.01
IUPAC NameN-(4-aminobutyl)-5-bromo-4-fluoro-2-methylbenzenesulfonamide
SMILESCc1cc(F)c(Br)cc1S(=O)(=O)NCCCCN
InChIInChI=1S/C11H16BrFN2O2S/c1-8-6-10(13)9(12)7-11(8)18(16,17)15-5-3-2-4-14/h6-7,15H,2-5,14H2,1H3
InChIKeyXXTLWEOYJMVFAR-UHFFFAOYSA-N
XLogP1.91
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.23
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(4-aminobutyl)-5-bromo-2-methoxy-4-methylbenzenesulfonamide;hydrochloride
CID 120583356
N-(3-aminopropyl)-4-bromo-5-fluoro-2-methoxybenzenesulfonamide
CID 120706820
N-(4-aminobutyl)-2-bromo-4-methoxybenzenesulfonamide
CID 120713433
N-(2-aminoethyl)-2,5-dibromo-4-methylbenzenesulfonamide;hydrochloride
CID 119960307
N-(4-aminobutyl)-2-fluoro-4-methylbenzenesulfonamide;hydrochloride
CID 120583305
N-(3-aminopropyl)-4-bromo-2-methylbenzenesulfonamide;hydrochloride
CID 120706697
N-(4-aminobutyl)-2-bromo-3-methylbenzenesulfonamide;hydrochloride
CID 120583575
5-bromo-4-fluoro-2-methyl-N-[2-(methylamino)propyl]benzenesulfonamide;hydrochloride
CID 120824901
N-(4-aminobutyl)-4-tert-butyl-2,6-dimethylbenzenesulfonamide;hydrochloride
CID 120583236
2,5-dibromo-N-(6-chlorohexyl)-4-methylbenzenesulfonamide
CID 107849088
N-(3-aminopropyl)-4-methoxy-2,5-dimethylbenzenesulfonamide
CID 28754094
N-(4-aminobutyl)-5-cyano-2-methylbenzenesulfonamide;hydrochloride
CID 120583646

Frequently Asked Questions

What is the IUPAC name of N-(4-aminobutyl)-5-bromo-4-fluoro-2-methylbenzenesulfonamide?
The IUPAC name of N-(4-aminobutyl)-5-bromo-4-fluoro-2-methylbenzenesulfonamide (CID 120713373) is N-(4-aminobutyl)-5-bromo-4-fluoro-2-methylbenzenesulfonamide.
What is the SMILES notation for N-(4-aminobutyl)-5-bromo-4-fluoro-2-methylbenzenesulfonamide?
The canonical SMILES for N-(4-aminobutyl)-5-bromo-4-fluoro-2-methylbenzenesulfonamide is Cc1cc(F)c(Br)cc1S(=O)(=O)NCCCCN.
What is the InChIKey of N-(4-aminobutyl)-5-bromo-4-fluoro-2-methylbenzenesulfonamide?
The InChIKey is XXTLWEOYJMVFAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrFN2O2S/c1-8-6-10(13)9(12)7-11(8)18(16,17)15-5-3-2-4-14/h6-7,15H,2-5,14H2,1H3.
What are the key properties of N-(4-aminobutyl)-5-bromo-4-fluoro-2-methylbenzenesulfonamide?
N-(4-aminobutyl)-5-bromo-4-fluoro-2-methylbenzenesulfonamide has a molecular weight of 339.23 g/mol, XLogP of 1.91, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminobutyl)-5-bromo-4-fluoro-2-methylbenzenesulfonamide is sourced from PubChem (CID 120713373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).