5-amino-3-bromo-N-(2,2-dimethylbutyl)-2-fluorobenzenesulfonamide

C12H18BrFN2O2S — CID 103460051

IUPAC5-amino-3-bromo-N-(2,2-dimethylbutyl)-2-fluorobenzenesulfonamide
SMILESCCC(C)(C)CNS(=O)(=O)c1cc(N)cc(Br)c1F
InChIInChI=1S/C12H18BrFN2O2S/c1-4-12(2,3)7-16-19(17,18)10-6-8(15)5-9(13)11(10)14/h5-6,16H,4,7,15H2,1-3H3
InChIKeyCTIPHZWPXIDPHH-UHFFFAOYSA-N
MW353.26 g/mol
LogP2.88
Rot. Bonds5

About 5-amino-3-bromo-N-(2,2-dimethylbutyl)-2-fluorobenzenesulfonamide

5-amino-3-bromo-N-(2,2-dimethylbutyl)-2-fluorobenzenesulfonamide (PubChem CID 103460051) has the molecular formula C12H18BrFN2O2S and a molecular weight of 353.26 g/mol. Its IUPAC name is 5-amino-3-bromo-N-(2,2-dimethylbutyl)-2-fluorobenzenesulfonamide.

Molecular Properties

Compound Name5-amino-3-bromo-N-(2,2-dimethylbutyl)-2-fluorobenzenesulfonamide
PubChem CID103460051
Molecular FormulaC12H18BrFN2O2S
Molecular Weight353.26 g/mol
Exact Mass352.03
IUPAC Name5-amino-3-bromo-N-(2,2-dimethylbutyl)-2-fluorobenzenesulfonamide
SMILESCCC(C)(C)CNS(=O)(=O)c1cc(N)cc(Br)c1F
InChIInChI=1S/C12H18BrFN2O2S/c1-4-12(2,3)7-16-19(17,18)10-6-8(15)5-9(13)11(10)14/h5-6,16H,4,7,15H2,1-3H3
InChIKeyCTIPHZWPXIDPHH-UHFFFAOYSA-N
XLogP2.88
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.26
LogP ≤ 52.88
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-2-fluoro-N-(2,3,3-trimethylbutyl)benzenesulfonamide
CID 83142080
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-amino-2,3-difluoro-N-(5-hydroxy-2,2-dimethylpentyl)benzenesulfonamide
CID 106139996
2-amino-N-(2,2-dimethylbutyl)-4-fluorobenzenesulfonamide
CID 103460021
5-amino-N-(2-ethyl-2-hydroxybutyl)-2-fluoro-3-methylbenzenesulfonamide
CID 80645577
5-amino-4-bromo-N-(2,2-dimethylbutyl)-2-methoxybenzenesulfonamide
CID 103460098
2-bromo-N-(2,2-dimethylbutyl)-4-methylbenzenesulfonamide
CID 103463984
5-amino-3-bromo-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-fluorobenzenesulfonamide
CID 106301754
5-amino-N-(2,2-dimethylbutyl)-2-methoxybenzenesulfonamide
CID 103460090
N-(2,2-dimethylbutyl)-2,3-difluoro-5-(methylaminomethyl)benzenesulfonamide
CID 103466290
5-amino-3-bromo-2-fluoro-N-[(3-hydroxycyclohexyl)methyl]benzenesulfonamide
CID 106119387

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-bromo-N-(2,2-dimethylbutyl)-2-fluorobenzenesulfonamide?
The IUPAC name of 5-amino-3-bromo-N-(2,2-dimethylbutyl)-2-fluorobenzenesulfonamide (CID 103460051) is 5-amino-3-bromo-N-(2,2-dimethylbutyl)-2-fluorobenzenesulfonamide.
What is the SMILES notation for 5-amino-3-bromo-N-(2,2-dimethylbutyl)-2-fluorobenzenesulfonamide?
The canonical SMILES for 5-amino-3-bromo-N-(2,2-dimethylbutyl)-2-fluorobenzenesulfonamide is CCC(C)(C)CNS(=O)(=O)c1cc(N)cc(Br)c1F.
What is the InChIKey of 5-amino-3-bromo-N-(2,2-dimethylbutyl)-2-fluorobenzenesulfonamide?
The InChIKey is CTIPHZWPXIDPHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrFN2O2S/c1-4-12(2,3)7-16-19(17,18)10-6-8(15)5-9(13)11(10)14/h5-6,16H,4,7,15H2,1-3H3.
What are the key properties of 5-amino-3-bromo-N-(2,2-dimethylbutyl)-2-fluorobenzenesulfonamide?
5-amino-3-bromo-N-(2,2-dimethylbutyl)-2-fluorobenzenesulfonamide has a molecular weight of 353.26 g/mol, XLogP of 2.88, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-bromo-N-(2,2-dimethylbutyl)-2-fluorobenzenesulfonamide is sourced from PubChem (CID 103460051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).