4-bromo-2-fluoro-N,N-di(propan-2-yl)benzenesulfonamide

C12H17BrFNO2S — CID 97455770

IUPAC4-bromo-2-fluoro-N,N-di(propan-2-yl)benzenesulfonamide
SMILESCC(C)N(C(C)C)S(=O)(=O)c1ccc(Br)cc1F
InChIInChI=1S/C12H17BrFNO2S/c1-8(2)15(9(3)4)18(16,17)12-6-5-10(13)7-11(12)14/h5-9H,1-4H3
InChIKeySTAUSCDXLWSKCT-UHFFFAOYSA-N
MW338.24 g/mol
LogP3.40
Rot. Bonds4

About 4-bromo-2-fluoro-N,N-di(propan-2-yl)benzenesulfonamide

4-bromo-2-fluoro-N,N-di(propan-2-yl)benzenesulfonamide (PubChem CID 97455770) has the molecular formula C12H17BrFNO2S and a molecular weight of 338.24 g/mol. Its IUPAC name is 4-bromo-2-fluoro-N,N-di(propan-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-2-fluoro-N,N-di(propan-2-yl)benzenesulfonamide
PubChem CID97455770
Molecular FormulaC12H17BrFNO2S
Molecular Weight338.24 g/mol
Exact Mass337.01
IUPAC Name4-bromo-2-fluoro-N,N-di(propan-2-yl)benzenesulfonamide
SMILESCC(C)N(C(C)C)S(=O)(=O)c1ccc(Br)cc1F
InChIInChI=1S/C12H17BrFNO2S/c1-8(2)15(9(3)4)18(16,17)12-6-5-10(13)7-11(12)14/h5-9H,1-4H3
InChIKeySTAUSCDXLWSKCT-UHFFFAOYSA-N
XLogP3.40
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.24
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2,5-dibromo-N,N-di(propan-2-yl)benzenesulfonamide
CID 66619434
4-bromo-N-[1-(dimethylamino)propan-2-yl]-N-ethyl-2-fluorobenzenesulfonamide
CID 103190530
4-bromo-2-fluoro-N-(1-methoxypropan-2-yl)-N-methylbenzenesulfonamide
CID 116528424
2-[(4-bromo-2-fluorophenyl)sulfonyl-methylamino]-N-propan-2-ylacetamide
CID 116528263
4-bromo-2-fluoro-N-(2-hydroxy-2-methylpropyl)-N-methylbenzenesulfonamide
CID 75509763
4-bromo-2-fluoro-N-(1-hydroxy-2-methylpropan-2-yl)-N-methylbenzenesulfonamide
CID 116527769
4-bromo-2-fluoro-N-(2-hydroxyethyl)-N-methylbenzenesulfonamide
CID 116527699
3-[(4-bromo-2-fluorophenyl)sulfonyl-propan-2-ylamino]propanethioamide
CID 116527549
4-bromo-N-butan-2-yl-2-fluoro-N-(2-methoxyethyl)benzenesulfonamide
CID 116528510
2-[(4-bromo-2-fluorophenyl)sulfonyl-methylamino]-N-(2-methylpropyl)acetamide
CID 116528817
3-[(4-bromo-2-fluorophenyl)sulfonyl-methylamino]-N'-hydroxybutanimidamide
CID 116529743
4-bromo-N-(3,3-dimethylbutan-2-yl)-2-fluorobenzenesulfonamide
CID 116528836

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-fluoro-N,N-di(propan-2-yl)benzenesulfonamide?
The IUPAC name of 4-bromo-2-fluoro-N,N-di(propan-2-yl)benzenesulfonamide (CID 97455770) is 4-bromo-2-fluoro-N,N-di(propan-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-bromo-2-fluoro-N,N-di(propan-2-yl)benzenesulfonamide?
The canonical SMILES for 4-bromo-2-fluoro-N,N-di(propan-2-yl)benzenesulfonamide is CC(C)N(C(C)C)S(=O)(=O)c1ccc(Br)cc1F.
What is the InChIKey of 4-bromo-2-fluoro-N,N-di(propan-2-yl)benzenesulfonamide?
The InChIKey is STAUSCDXLWSKCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrFNO2S/c1-8(2)15(9(3)4)18(16,17)12-6-5-10(13)7-11(12)14/h5-9H,1-4H3.
What are the key properties of 4-bromo-2-fluoro-N,N-di(propan-2-yl)benzenesulfonamide?
4-bromo-2-fluoro-N,N-di(propan-2-yl)benzenesulfonamide has a molecular weight of 338.24 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-fluoro-N,N-di(propan-2-yl)benzenesulfonamide is sourced from PubChem (CID 97455770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).