5-bromo-N-[2-(2,2-difluoroethoxy)ethyl]-2-methylbenzenesulfonamide

C11H14BrF2NO3S — CID 103081889

IUPAC5-bromo-N-[2-(2,2-difluoroethoxy)ethyl]-2-methylbenzenesulfonamide
SMILESCc1ccc(Br)cc1S(=O)(=O)NCCOCC(F)F
InChIInChI=1S/C11H14BrF2NO3S/c1-8-2-3-9(12)6-10(8)19(16,17)15-4-5-18-7-11(13)14/h2-3,6,11,15H,4-5,7H2,1H3
InChIKeyUSKHPDYGEFWLMY-UHFFFAOYSA-N
MW358.20 g/mol
LogP2.32
Rot. Bonds7

About 5-bromo-N-[2-(2,2-difluoroethoxy)ethyl]-2-methylbenzenesulfonamide

5-bromo-N-[2-(2,2-difluoroethoxy)ethyl]-2-methylbenzenesulfonamide (PubChem CID 103081889) has the molecular formula C11H14BrF2NO3S and a molecular weight of 358.20 g/mol. Its IUPAC name is 5-bromo-N-[2-(2,2-difluoroethoxy)ethyl]-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name5-bromo-N-[2-(2,2-difluoroethoxy)ethyl]-2-methylbenzenesulfonamide
PubChem CID103081889
Molecular FormulaC11H14BrF2NO3S
Molecular Weight358.20 g/mol
Exact Mass356.98
IUPAC Name5-bromo-N-[2-(2,2-difluoroethoxy)ethyl]-2-methylbenzenesulfonamide
SMILESCc1ccc(Br)cc1S(=O)(=O)NCCOCC(F)F
InChIInChI=1S/C11H14BrF2NO3S/c1-8-2-3-9(12)6-10(8)19(16,17)15-4-5-18-7-11(13)14/h2-3,6,11,15H,4-5,7H2,1H3
InChIKeyUSKHPDYGEFWLMY-UHFFFAOYSA-N
XLogP2.32
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.20
LogP ≤ 52.32
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 5-bromo-N-[2-(2,2-difluoroethoxy)ethyl]-2-methylbenzenesulfonamide?
The IUPAC name of 5-bromo-N-[2-(2,2-difluoroethoxy)ethyl]-2-methylbenzenesulfonamide (CID 103081889) is 5-bromo-N-[2-(2,2-difluoroethoxy)ethyl]-2-methylbenzenesulfonamide.
What is the SMILES notation for 5-bromo-N-[2-(2,2-difluoroethoxy)ethyl]-2-methylbenzenesulfonamide?
The canonical SMILES for 5-bromo-N-[2-(2,2-difluoroethoxy)ethyl]-2-methylbenzenesulfonamide is Cc1ccc(Br)cc1S(=O)(=O)NCCOCC(F)F.
What is the InChIKey of 5-bromo-N-[2-(2,2-difluoroethoxy)ethyl]-2-methylbenzenesulfonamide?
The InChIKey is USKHPDYGEFWLMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrF2NO3S/c1-8-2-3-9(12)6-10(8)19(16,17)15-4-5-18-7-11(13)14/h2-3,6,11,15H,4-5,7H2,1H3.
What are the key properties of 5-bromo-N-[2-(2,2-difluoroethoxy)ethyl]-2-methylbenzenesulfonamide?
5-bromo-N-[2-(2,2-difluoroethoxy)ethyl]-2-methylbenzenesulfonamide has a molecular weight of 358.20 g/mol, XLogP of 2.32, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[2-(2,2-difluoroethoxy)ethyl]-2-methylbenzenesulfonamide is sourced from PubChem (CID 103081889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).