5-amino-3-bromo-2-fluoro-N-(2,3,3-trimethylbutyl)benzenesulfonamide

C13H20BrFN2O2S — CID 83142080

IUPAC5-amino-3-bromo-2-fluoro-N-(2,3,3-trimethylbutyl)benzenesulfonamide
SMILESCC(CNS(=O)(=O)c1cc(N)cc(Br)c1F)C(C)(C)C
InChIInChI=1S/C13H20BrFN2O2S/c1-8(13(2,3)4)7-17-20(18,19)11-6-9(16)5-10(14)12(11)15/h5-6,8,17H,7,16H2,1-4H3
InChIKeyHLBOUGZCHJEXHU-UHFFFAOYSA-N
MW367.28 g/mol
LogP3.13
Rot. Bonds4

About 5-amino-3-bromo-2-fluoro-N-(2,3,3-trimethylbutyl)benzenesulfonamide

5-amino-3-bromo-2-fluoro-N-(2,3,3-trimethylbutyl)benzenesulfonamide (PubChem CID 83142080) has the molecular formula C13H20BrFN2O2S and a molecular weight of 367.28 g/mol. Its IUPAC name is 5-amino-3-bromo-2-fluoro-N-(2,3,3-trimethylbutyl)benzenesulfonamide.

Molecular Properties

Compound Name5-amino-3-bromo-2-fluoro-N-(2,3,3-trimethylbutyl)benzenesulfonamide
PubChem CID83142080
Molecular FormulaC13H20BrFN2O2S
Molecular Weight367.28 g/mol
Exact Mass366.04
IUPAC Name5-amino-3-bromo-2-fluoro-N-(2,3,3-trimethylbutyl)benzenesulfonamide
SMILESCC(CNS(=O)(=O)c1cc(N)cc(Br)c1F)C(C)(C)C
InChIInChI=1S/C13H20BrFN2O2S/c1-8(13(2,3)4)7-17-20(18,19)11-6-9(16)5-10(14)12(11)15/h5-6,8,17H,7,16H2,1-4H3
InChIKeyHLBOUGZCHJEXHU-UHFFFAOYSA-N
XLogP3.13
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.28
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-amino-3-bromo-N-(2,2-dimethylbutyl)-2-fluorobenzenesulfonamide
CID 103460051
5-amino-3-bromo-2-fluoro-N-(3-fluoro-5-methylphenyl)benzenesulfonamide
CID 79041421
5-amino-3-bromo-N-(3-cyclopentylpropyl)-2-fluorobenzenesulfonamide
CID 106006732
5-amino-3-bromo-N-[(5-ethylthiophen-2-yl)methyl]-2-fluorobenzenesulfonamide
CID 106006837
5-bromo-2-methyl-N-(2,3,3-trimethylbutyl)benzenesulfonamide
CID 83147355
2-bromo-4-(hydroxymethyl)-N-(2,3,3-trimethylbutyl)benzenesulfonamide
CID 83146874
5-amino-3-bromo-2-fluoro-N-[(2-methylthiolan-2-yl)methyl]benzenesulfonamide
CID 80726436
5-amino-N-(2,3-dihydroxypropyl)-2,3-difluorobenzenesulfonamide
CID 66176945
5-amino-3-bromo-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-fluorobenzenesulfonamide
CID 106301754
5-amino-3-bromo-2-fluoro-N-(pyridazin-3-ylmethyl)benzenesulfonamide
CID 106894675
4-bromo-2,6-dichloro-N-(2,3,3-trimethylbutyl)benzenesulfonamide
CID 83147534
5-amino-2,3-difluoro-N-(2-hydroxy-2,4-dimethylpentyl)benzenesulfonamide
CID 66181065

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-bromo-2-fluoro-N-(2,3,3-trimethylbutyl)benzenesulfonamide?
The IUPAC name of 5-amino-3-bromo-2-fluoro-N-(2,3,3-trimethylbutyl)benzenesulfonamide (CID 83142080) is 5-amino-3-bromo-2-fluoro-N-(2,3,3-trimethylbutyl)benzenesulfonamide.
What is the SMILES notation for 5-amino-3-bromo-2-fluoro-N-(2,3,3-trimethylbutyl)benzenesulfonamide?
The canonical SMILES for 5-amino-3-bromo-2-fluoro-N-(2,3,3-trimethylbutyl)benzenesulfonamide is CC(CNS(=O)(=O)c1cc(N)cc(Br)c1F)C(C)(C)C.
What is the InChIKey of 5-amino-3-bromo-2-fluoro-N-(2,3,3-trimethylbutyl)benzenesulfonamide?
The InChIKey is HLBOUGZCHJEXHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrFN2O2S/c1-8(13(2,3)4)7-17-20(18,19)11-6-9(16)5-10(14)12(11)15/h5-6,8,17H,7,16H2,1-4H3.
What are the key properties of 5-amino-3-bromo-2-fluoro-N-(2,3,3-trimethylbutyl)benzenesulfonamide?
5-amino-3-bromo-2-fluoro-N-(2,3,3-trimethylbutyl)benzenesulfonamide has a molecular weight of 367.28 g/mol, XLogP of 3.13, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-bromo-2-fluoro-N-(2,3,3-trimethylbutyl)benzenesulfonamide is sourced from PubChem (CID 83142080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).