N-(2-bromo-4-fluorophenyl)-2-(propan-2-ylamino)ethanesulfonamide

C11H16BrFN2O2S — CID 54972014

IUPACN-(2-bromo-4-fluorophenyl)-2-(propan-2-ylamino)ethanesulfonamide
SMILESCC(C)NCCS(=O)(=O)Nc1ccc(F)cc1Br
InChIInChI=1S/C11H16BrFN2O2S/c1-8(2)14-5-6-18(16,17)15-11-4-3-9(13)7-10(11)12/h3-4,7-8,14-15H,5-6H2,1-2H3
InChIKeyZAZQQWKMLJLQML-UHFFFAOYSA-N
MW339.23 g/mol
LogP2.33
Rot. Bonds6

About N-(2-bromo-4-fluorophenyl)-2-(propan-2-ylamino)ethanesulfonamide

N-(2-bromo-4-fluorophenyl)-2-(propan-2-ylamino)ethanesulfonamide (PubChem CID 54972014) has the molecular formula C11H16BrFN2O2S and a molecular weight of 339.23 g/mol. Its IUPAC name is N-(2-bromo-4-fluorophenyl)-2-(propan-2-ylamino)ethanesulfonamide.

Molecular Properties

Compound NameN-(2-bromo-4-fluorophenyl)-2-(propan-2-ylamino)ethanesulfonamide
PubChem CID54972014
Molecular FormulaC11H16BrFN2O2S
Molecular Weight339.23 g/mol
Exact Mass338.01
IUPAC NameN-(2-bromo-4-fluorophenyl)-2-(propan-2-ylamino)ethanesulfonamide
SMILESCC(C)NCCS(=O)(=O)Nc1ccc(F)cc1Br
InChIInChI=1S/C11H16BrFN2O2S/c1-8(2)14-5-6-18(16,17)15-11-4-3-9(13)7-10(11)12/h3-4,7-8,14-15H,5-6H2,1-2H3
InChIKeyZAZQQWKMLJLQML-UHFFFAOYSA-N
XLogP2.33
TPSA58.20 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 ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4-fluorophenyl)-2-(propan-2-ylamino)ethanesulfonamide?
The IUPAC name of N-(2-bromo-4-fluorophenyl)-2-(propan-2-ylamino)ethanesulfonamide (CID 54972014) is N-(2-bromo-4-fluorophenyl)-2-(propan-2-ylamino)ethanesulfonamide.
What is the SMILES notation for N-(2-bromo-4-fluorophenyl)-2-(propan-2-ylamino)ethanesulfonamide?
The canonical SMILES for N-(2-bromo-4-fluorophenyl)-2-(propan-2-ylamino)ethanesulfonamide is CC(C)NCCS(=O)(=O)Nc1ccc(F)cc1Br.
What is the InChIKey of N-(2-bromo-4-fluorophenyl)-2-(propan-2-ylamino)ethanesulfonamide?
The InChIKey is ZAZQQWKMLJLQML-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrFN2O2S/c1-8(2)14-5-6-18(16,17)15-11-4-3-9(13)7-10(11)12/h3-4,7-8,14-15H,5-6H2,1-2H3.
What are the key properties of N-(2-bromo-4-fluorophenyl)-2-(propan-2-ylamino)ethanesulfonamide?
N-(2-bromo-4-fluorophenyl)-2-(propan-2-ylamino)ethanesulfonamide has a molecular weight of 339.23 g/mol, XLogP of 2.33, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4-fluorophenyl)-2-(propan-2-ylamino)ethanesulfonamide is sourced from PubChem (CID 54972014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).