2-bromo-4-fluoro-N-(oxolan-2-ylmethyl)benzenesulfonamide

C11H13BrFNO3S — CID 47257484

IUPAC2-bromo-4-fluoro-N-(oxolan-2-ylmethyl)benzenesulfonamide
SMILESO=S(=O)(NCC1CCCO1)c1ccc(F)cc1Br
InChIInChI=1S/C11H13BrFNO3S/c12-10-6-8(13)3-4-11(10)18(15,16)14-7-9-2-1-5-17-9/h3-4,6,9,14H,1-2,5,7H2
InChIKeyZSMLPJUFBKWUBA-UHFFFAOYSA-N
MW338.20 g/mol
LogP2.05
Rot. Bonds4

About 2-bromo-4-fluoro-N-(oxolan-2-ylmethyl)benzenesulfonamide

2-bromo-4-fluoro-N-(oxolan-2-ylmethyl)benzenesulfonamide (PubChem CID 47257484) has the molecular formula C11H13BrFNO3S and a molecular weight of 338.20 g/mol. Its IUPAC name is 2-bromo-4-fluoro-N-(oxolan-2-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name2-bromo-4-fluoro-N-(oxolan-2-ylmethyl)benzenesulfonamide
PubChem CID47257484
Molecular FormulaC11H13BrFNO3S
Molecular Weight338.20 g/mol
Exact Mass336.98
IUPAC Name2-bromo-4-fluoro-N-(oxolan-2-ylmethyl)benzenesulfonamide
SMILESO=S(=O)(NCC1CCCO1)c1ccc(F)cc1Br
InChIInChI=1S/C11H13BrFNO3S/c12-10-6-8(13)3-4-11(10)18(15,16)14-7-9-2-1-5-17-9/h3-4,6,9,14H,1-2,5,7H2
InChIKeyZSMLPJUFBKWUBA-UHFFFAOYSA-N
XLogP2.05
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.20
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-fluoro-N-(oxolan-2-ylmethyl)benzenesulfonamide?
The IUPAC name of 2-bromo-4-fluoro-N-(oxolan-2-ylmethyl)benzenesulfonamide (CID 47257484) is 2-bromo-4-fluoro-N-(oxolan-2-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 2-bromo-4-fluoro-N-(oxolan-2-ylmethyl)benzenesulfonamide?
The canonical SMILES for 2-bromo-4-fluoro-N-(oxolan-2-ylmethyl)benzenesulfonamide is O=S(=O)(NCC1CCCO1)c1ccc(F)cc1Br.
What is the InChIKey of 2-bromo-4-fluoro-N-(oxolan-2-ylmethyl)benzenesulfonamide?
The InChIKey is ZSMLPJUFBKWUBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrFNO3S/c12-10-6-8(13)3-4-11(10)18(15,16)14-7-9-2-1-5-17-9/h3-4,6,9,14H,1-2,5,7H2.
What are the key properties of 2-bromo-4-fluoro-N-(oxolan-2-ylmethyl)benzenesulfonamide?
2-bromo-4-fluoro-N-(oxolan-2-ylmethyl)benzenesulfonamide has a molecular weight of 338.20 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-fluoro-N-(oxolan-2-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 47257484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).