N-(2-bromo-4-fluorophenyl)-N-ethylsulfonylethanesulfonamide

C10H13BrFNO4S2 — CID 11360818

IUPACN-(2-bromo-4-fluorophenyl)-N-ethylsulfonylethanesulfonamide
SMILESCCS(=O)(=O)N(c1ccc(F)cc1Br)S(=O)(=O)CC
InChIInChI=1S/C10H13BrFNO4S2/c1-3-18(14,15)13(19(16,17)4-2)10-6-5-8(12)7-9(10)11/h5-7H,3-4H2,1-2H3
InChIKeyKSOGUIIHMYPVIN-UHFFFAOYSA-N
MW374.25 g/mol
LogP2.09
Rot. Bonds5

About N-(2-bromo-4-fluorophenyl)-N-ethylsulfonylethanesulfonamide

N-(2-bromo-4-fluorophenyl)-N-ethylsulfonylethanesulfonamide (PubChem CID 11360818) has the molecular formula C10H13BrFNO4S2 and a molecular weight of 374.25 g/mol. Its IUPAC name is N-(2-bromo-4-fluorophenyl)-N-ethylsulfonylethanesulfonamide.

Molecular Properties

Compound NameN-(2-bromo-4-fluorophenyl)-N-ethylsulfonylethanesulfonamide
PubChem CID11360818
Molecular FormulaC10H13BrFNO4S2
Molecular Weight374.25 g/mol
Exact Mass372.95
IUPAC NameN-(2-bromo-4-fluorophenyl)-N-ethylsulfonylethanesulfonamide
SMILESCCS(=O)(=O)N(c1ccc(F)cc1Br)S(=O)(=O)CC
InChIInChI=1S/C10H13BrFNO4S2/c1-3-18(14,15)13(19(16,17)4-2)10-6-5-8(12)7-9(10)11/h5-7H,3-4H2,1-2H3
InChIKeyKSOGUIIHMYPVIN-UHFFFAOYSA-N
XLogP2.09
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.25
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4-fluorophenyl)-N-ethylsulfonylethanesulfonamide?
The IUPAC name of N-(2-bromo-4-fluorophenyl)-N-ethylsulfonylethanesulfonamide (CID 11360818) is N-(2-bromo-4-fluorophenyl)-N-ethylsulfonylethanesulfonamide.
What is the SMILES notation for N-(2-bromo-4-fluorophenyl)-N-ethylsulfonylethanesulfonamide?
The canonical SMILES for N-(2-bromo-4-fluorophenyl)-N-ethylsulfonylethanesulfonamide is CCS(=O)(=O)N(c1ccc(F)cc1Br)S(=O)(=O)CC.
What is the InChIKey of N-(2-bromo-4-fluorophenyl)-N-ethylsulfonylethanesulfonamide?
The InChIKey is KSOGUIIHMYPVIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrFNO4S2/c1-3-18(14,15)13(19(16,17)4-2)10-6-5-8(12)7-9(10)11/h5-7H,3-4H2,1-2H3.
What are the key properties of N-(2-bromo-4-fluorophenyl)-N-ethylsulfonylethanesulfonamide?
N-(2-bromo-4-fluorophenyl)-N-ethylsulfonylethanesulfonamide has a molecular weight of 374.25 g/mol, XLogP of 2.09, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4-fluorophenyl)-N-ethylsulfonylethanesulfonamide is sourced from PubChem (CID 11360818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).