2-bromo-N-[2-(2,2-difluoroethoxy)ethyl]-4-methylbenzenesulfonamide

C11H14BrF2NO3S — CID 103081891

IUPAC2-bromo-N-[2-(2,2-difluoroethoxy)ethyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCOCC(F)F)c(Br)c1
InChIInChI=1S/C11H14BrF2NO3S/c1-8-2-3-10(9(12)6-8)19(16,17)15-4-5-18-7-11(13)14/h2-3,6,11,15H,4-5,7H2,1H3
InChIKeyCVGWFFCWACWTQC-UHFFFAOYSA-N
MW358.20 g/mol
LogP2.32
Rot. Bonds7

About 2-bromo-N-[2-(2,2-difluoroethoxy)ethyl]-4-methylbenzenesulfonamide

2-bromo-N-[2-(2,2-difluoroethoxy)ethyl]-4-methylbenzenesulfonamide (PubChem CID 103081891) has the molecular formula C11H14BrF2NO3S and a molecular weight of 358.20 g/mol. Its IUPAC name is 2-bromo-N-[2-(2,2-difluoroethoxy)ethyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name2-bromo-N-[2-(2,2-difluoroethoxy)ethyl]-4-methylbenzenesulfonamide
PubChem CID103081891
Molecular FormulaC11H14BrF2NO3S
Molecular Weight358.20 g/mol
Exact Mass356.98
IUPAC Name2-bromo-N-[2-(2,2-difluoroethoxy)ethyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCOCC(F)F)c(Br)c1
InChIInChI=1S/C11H14BrF2NO3S/c1-8-2-3-10(9(12)6-8)19(16,17)15-4-5-18-7-11(13)14/h2-3,6,11,15H,4-5,7H2,1H3
InChIKeyCVGWFFCWACWTQC-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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Related Compounds

4-(aminomethyl)-2-bromo-N-[2-(2,2-difluoroethoxy)ethyl]benzenesulfonamide
CID 106091823
2-bromo-N-(2-cyclopentyloxyethyl)-4-methylbenzenesulfonamide
CID 61059078
2-bromo-N-[2-(2-methoxyethylamino)ethyl]-4-methylbenzenesulfonamide;hydrochloride
CID 120717896
N-[2-(2,2-difluoroethoxy)ethyl]-5-(hydroxymethyl)-2-methylfuran-3-sulfonamide
CID 106001563
2-bromo-4-methyl-N-(5,5,5-trifluoropentyl)benzenesulfonamide
CID 115486665
2-bromo-4-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 60824533
2-bromo-N-(2-methoxypropyl)-4-methylbenzenesulfonamide
CID 102697677
2-bromo-4-methyl-N-(3-methyl-2-propan-2-ylbutyl)benzenesulfonamide
CID 102907709
2-bromo-4-methyl-N-(3-phenylpropyl)benzenesulfonamide
CID 55573437
methyl 6-[(2-bromo-4-methylphenyl)sulfonylamino]hexanoate
CID 43423584
2-bromo-N-[2-(2,2-difluoroethoxy)ethyl]-5-methylbenzamide
CID 103082770
2-bromo-4-fluoro-N-(2-methoxyethyl)benzenesulfonamide
CID 47204744

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[2-(2,2-difluoroethoxy)ethyl]-4-methylbenzenesulfonamide?
The IUPAC name of 2-bromo-N-[2-(2,2-difluoroethoxy)ethyl]-4-methylbenzenesulfonamide (CID 103081891) is 2-bromo-N-[2-(2,2-difluoroethoxy)ethyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for 2-bromo-N-[2-(2,2-difluoroethoxy)ethyl]-4-methylbenzenesulfonamide?
The canonical SMILES for 2-bromo-N-[2-(2,2-difluoroethoxy)ethyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NCCOCC(F)F)c(Br)c1.
What is the InChIKey of 2-bromo-N-[2-(2,2-difluoroethoxy)ethyl]-4-methylbenzenesulfonamide?
The InChIKey is CVGWFFCWACWTQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrF2NO3S/c1-8-2-3-10(9(12)6-8)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 2-bromo-N-[2-(2,2-difluoroethoxy)ethyl]-4-methylbenzenesulfonamide?
2-bromo-N-[2-(2,2-difluoroethoxy)ethyl]-4-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 2-bromo-N-[2-(2,2-difluoroethoxy)ethyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 103081891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).