2-bromo-4-fluoro-N-(3-propan-2-yloxypropyl)benzenesulfonamide

C12H17BrFNO3S — CID 47305003

IUPAC2-bromo-4-fluoro-N-(3-propan-2-yloxypropyl)benzenesulfonamide
SMILESCC(C)OCCCNS(=O)(=O)c1ccc(F)cc1Br
InChIInChI=1S/C12H17BrFNO3S/c1-9(2)18-7-3-6-15-19(16,17)12-5-4-10(14)8-11(12)13/h4-5,8-9,15H,3,6-7H2,1-2H3
InChIKeyHATVMHJWTGDOFZ-UHFFFAOYSA-N
MW354.24 g/mol
LogP2.68
Rot. Bonds7

About 2-bromo-4-fluoro-N-(3-propan-2-yloxypropyl)benzenesulfonamide

2-bromo-4-fluoro-N-(3-propan-2-yloxypropyl)benzenesulfonamide (PubChem CID 47305003) has the molecular formula C12H17BrFNO3S and a molecular weight of 354.24 g/mol. Its IUPAC name is 2-bromo-4-fluoro-N-(3-propan-2-yloxypropyl)benzenesulfonamide.

Molecular Properties

Compound Name2-bromo-4-fluoro-N-(3-propan-2-yloxypropyl)benzenesulfonamide
PubChem CID47305003
Molecular FormulaC12H17BrFNO3S
Molecular Weight354.24 g/mol
Exact Mass353.01
IUPAC Name2-bromo-4-fluoro-N-(3-propan-2-yloxypropyl)benzenesulfonamide
SMILESCC(C)OCCCNS(=O)(=O)c1ccc(F)cc1Br
InChIInChI=1S/C12H17BrFNO3S/c1-9(2)18-7-3-6-15-19(16,17)12-5-4-10(14)8-11(12)13/h4-5,8-9,15H,3,6-7H2,1-2H3
InChIKeyHATVMHJWTGDOFZ-UHFFFAOYSA-N
XLogP2.68
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.24
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-fluoro-N-(3-propan-2-yloxypropyl)benzenesulfonamide?
The IUPAC name of 2-bromo-4-fluoro-N-(3-propan-2-yloxypropyl)benzenesulfonamide (CID 47305003) is 2-bromo-4-fluoro-N-(3-propan-2-yloxypropyl)benzenesulfonamide.
What is the SMILES notation for 2-bromo-4-fluoro-N-(3-propan-2-yloxypropyl)benzenesulfonamide?
The canonical SMILES for 2-bromo-4-fluoro-N-(3-propan-2-yloxypropyl)benzenesulfonamide is CC(C)OCCCNS(=O)(=O)c1ccc(F)cc1Br.
What is the InChIKey of 2-bromo-4-fluoro-N-(3-propan-2-yloxypropyl)benzenesulfonamide?
The InChIKey is HATVMHJWTGDOFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrFNO3S/c1-9(2)18-7-3-6-15-19(16,17)12-5-4-10(14)8-11(12)13/h4-5,8-9,15H,3,6-7H2,1-2H3.
What are the key properties of 2-bromo-4-fluoro-N-(3-propan-2-yloxypropyl)benzenesulfonamide?
2-bromo-4-fluoro-N-(3-propan-2-yloxypropyl)benzenesulfonamide has a molecular weight of 354.24 g/mol, XLogP of 2.68, 7 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-(3-propan-2-yloxypropyl)benzenesulfonamide is sourced from PubChem (CID 47305003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).