N-(2-bromo-3-methoxypropyl)-3-(trifluoromethyl)benzenesulfonamide

C11H13BrF3NO3S — CID 114296184

IUPACN-(2-bromo-3-methoxypropyl)-3-(trifluoromethyl)benzenesulfonamide
SMILESCOCC(Br)CNS(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C11H13BrF3NO3S/c1-19-7-9(12)6-16-20(17,18)10-4-2-3-8(5-10)11(13,14)15/h2-5,9,16H,6-7H2,1H3
InChIKeyUJMPDSBKEZVXSY-UHFFFAOYSA-N
MW376.19 g/mol
LogP2.39
Rot. Bonds6

About N-(2-bromo-3-methoxypropyl)-3-(trifluoromethyl)benzenesulfonamide

N-(2-bromo-3-methoxypropyl)-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 114296184) has the molecular formula C11H13BrF3NO3S and a molecular weight of 376.19 g/mol. Its IUPAC name is N-(2-bromo-3-methoxypropyl)-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-(2-bromo-3-methoxypropyl)-3-(trifluoromethyl)benzenesulfonamide
PubChem CID114296184
Molecular FormulaC11H13BrF3NO3S
Molecular Weight376.19 g/mol
Exact Mass374.98
IUPAC NameN-(2-bromo-3-methoxypropyl)-3-(trifluoromethyl)benzenesulfonamide
SMILESCOCC(Br)CNS(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C11H13BrF3NO3S/c1-19-7-9(12)6-16-20(17,18)10-4-2-3-8(5-10)11(13,14)15/h2-5,9,16H,6-7H2,1H3
InChIKeyUJMPDSBKEZVXSY-UHFFFAOYSA-N
XLogP2.39
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.19
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-phenylpropyl)-3-(trifluoromethyl)benzenesulfonamide
CID 43012056
N-(3,3,3-trifluoro-2-hydroxypropyl)-3-(trifluoromethyl)benzenesulfonamide
CID 103833984
N-(3-bromobutyl)-3-(trifluoromethyl)benzenesulfonamide
CID 113271804
N-(2,2-diphenylethyl)-3-(trifluoromethyl)benzenesulfonamide
CID 3312193
N-(cyanomethyl)-3-(trifluoromethyl)benzenesulfonamide
CID 3780840
N-[2-methoxy-2-(2-methoxyphenyl)ethyl]-3-(trifluoromethyl)benzenesulfonamide
CID 90598156
N-(2-amino-4-methylpentyl)-3-(trifluoromethyl)benzenesulfonamide
CID 43606280
2-methoxyethyl 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate
CID 43050757
N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-3-(trifluoromethyl)benzenesulfonamide
CID 90534857
N-[2-[bis[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]ethyl]amino]ethyl]-3-(trifluoromethyl)benzenesulfonamide
CID 11029080
N-(2-amino-2-methylpropyl)-3-(trifluoromethyl)benzenesulfonamide;hydrochloride
CID 119988015
methyl 4-[[[3-(trifluoromethyl)phenyl]sulfonylamino]methyl]benzoate
CID 46556509

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-3-methoxypropyl)-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-(2-bromo-3-methoxypropyl)-3-(trifluoromethyl)benzenesulfonamide (CID 114296184) is N-(2-bromo-3-methoxypropyl)-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-(2-bromo-3-methoxypropyl)-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-(2-bromo-3-methoxypropyl)-3-(trifluoromethyl)benzenesulfonamide is COCC(Br)CNS(=O)(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-(2-bromo-3-methoxypropyl)-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is UJMPDSBKEZVXSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrF3NO3S/c1-19-7-9(12)6-16-20(17,18)10-4-2-3-8(5-10)11(13,14)15/h2-5,9,16H,6-7H2,1H3.
What are the key properties of N-(2-bromo-3-methoxypropyl)-3-(trifluoromethyl)benzenesulfonamide?
N-(2-bromo-3-methoxypropyl)-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 376.19 g/mol, XLogP of 2.39, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-3-methoxypropyl)-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 114296184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).