2-amino-5-bromo-4-fluoro-N-propan-2-yl-N-prop-2-enylbenzenesulfonamide

C12H16BrFN2O2S — CID 106491536

IUPAC2-amino-5-bromo-4-fluoro-N-propan-2-yl-N-prop-2-enylbenzenesulfonamide
SMILESC=CCN(C(C)C)S(=O)(=O)c1cc(Br)c(F)cc1N
InChIInChI=1S/C12H16BrFN2O2S/c1-4-5-16(8(2)3)19(17,18)12-6-9(13)10(14)7-11(12)15/h4,6-8H,1,5,15H2,2-3H3
InChIKeyFELYFZOXUXQYSD-UHFFFAOYSA-N
MW351.24 g/mol
LogP2.76
Rot. Bonds5

About 2-amino-5-bromo-4-fluoro-N-propan-2-yl-N-prop-2-enylbenzenesulfonamide

2-amino-5-bromo-4-fluoro-N-propan-2-yl-N-prop-2-enylbenzenesulfonamide (PubChem CID 106491536) has the molecular formula C12H16BrFN2O2S and a molecular weight of 351.24 g/mol. Its IUPAC name is 2-amino-5-bromo-4-fluoro-N-propan-2-yl-N-prop-2-enylbenzenesulfonamide.

Molecular Properties

Compound Name2-amino-5-bromo-4-fluoro-N-propan-2-yl-N-prop-2-enylbenzenesulfonamide
PubChem CID106491536
Molecular FormulaC12H16BrFN2O2S
Molecular Weight351.24 g/mol
Exact Mass350.01
IUPAC Name2-amino-5-bromo-4-fluoro-N-propan-2-yl-N-prop-2-enylbenzenesulfonamide
SMILESC=CCN(C(C)C)S(=O)(=O)c1cc(Br)c(F)cc1N
InChIInChI=1S/C12H16BrFN2O2S/c1-4-5-16(8(2)3)19(17,18)12-6-9(13)10(14)7-11(12)15/h4,6-8H,1,5,15H2,2-3H3
InChIKeyFELYFZOXUXQYSD-UHFFFAOYSA-N
XLogP2.76
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.24
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-amino-5-bromo-4-fluoro-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 106491530
2-amino-5-chloro-N-propan-2-yl-N-prop-2-enylbenzenesulfonamide
CID 61115685
2-amino-4-methoxy-N-propan-2-yl-N-prop-2-enylbenzenesulfonamide
CID 61116633
2-amino-5-bromo-4-fluoro-N,N-dimethylbenzenesulfonamide
CID 106491295
2-amino-5-bromo-N-ethyl-4-fluoro-N-methylbenzenesulfonamide
CID 106491371
3-amino-4-[propan-2-yl(prop-2-enyl)sulfamoyl]benzamide
CID 81471424
3-amino-4-fluoro-5-methyl-N-propan-2-yl-N-prop-2-enylbenzenesulfonamide
CID 115421355
2-amino-5-bromo-4-fluoro-N-methyl-N-(2-propan-2-yloxyethyl)benzenesulfonamide
CID 106491946
2-amino-5-bromo-N-cyclopropyl-4-fluoro-N-(2-methylpropyl)benzenesulfonamide
CID 106491500
3-amino-5-fluoro-4-methoxy-N-propan-2-yl-N-prop-2-enylbenzenesulfonamide
CID 114625311
3-amino-5-fluoro-N-propan-2-yl-N-prop-2-enylbenzenesulfonamide
CID 63322234
2-amino-5-bromo-4-fluoro-N-methyl-N-(2-methylsulfonylethyl)benzenesulfonamide
CID 106491921

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-bromo-4-fluoro-N-propan-2-yl-N-prop-2-enylbenzenesulfonamide?
The IUPAC name of 2-amino-5-bromo-4-fluoro-N-propan-2-yl-N-prop-2-enylbenzenesulfonamide (CID 106491536) is 2-amino-5-bromo-4-fluoro-N-propan-2-yl-N-prop-2-enylbenzenesulfonamide.
What is the SMILES notation for 2-amino-5-bromo-4-fluoro-N-propan-2-yl-N-prop-2-enylbenzenesulfonamide?
The canonical SMILES for 2-amino-5-bromo-4-fluoro-N-propan-2-yl-N-prop-2-enylbenzenesulfonamide is C=CCN(C(C)C)S(=O)(=O)c1cc(Br)c(F)cc1N.
What is the InChIKey of 2-amino-5-bromo-4-fluoro-N-propan-2-yl-N-prop-2-enylbenzenesulfonamide?
The InChIKey is FELYFZOXUXQYSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrFN2O2S/c1-4-5-16(8(2)3)19(17,18)12-6-9(13)10(14)7-11(12)15/h4,6-8H,1,5,15H2,2-3H3.
What are the key properties of 2-amino-5-bromo-4-fluoro-N-propan-2-yl-N-prop-2-enylbenzenesulfonamide?
2-amino-5-bromo-4-fluoro-N-propan-2-yl-N-prop-2-enylbenzenesulfonamide has a molecular weight of 351.24 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-bromo-4-fluoro-N-propan-2-yl-N-prop-2-enylbenzenesulfonamide is sourced from PubChem (CID 106491536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).