4-bromo-N-(2,2-dimethoxyethyl)-2-(trifluoromethoxy)benzenesulfonamide

C11H13BrF3NO5S — CID 3866448

IUPAC4-bromo-N-(2,2-dimethoxyethyl)-2-(trifluoromethoxy)benzenesulfonamide
SMILESCOC(CNS(=O)(=O)c1ccc(Br)cc1OC(F)(F)F)OC
InChIInChI=1S/C11H13BrF3NO5S/c1-19-10(20-2)6-16-22(17,18)9-4-3-7(12)5-8(9)21-11(13,14)15/h3-5,10,16H,6H2,1-2H3
InChIKeyFVVNMZQVFOGQAM-UHFFFAOYSA-N
MW408.19 g/mol
LogP2.24
Rot. Bonds7

About 4-bromo-N-(2,2-dimethoxyethyl)-2-(trifluoromethoxy)benzenesulfonamide

4-bromo-N-(2,2-dimethoxyethyl)-2-(trifluoromethoxy)benzenesulfonamide (PubChem CID 3866448) has the molecular formula C11H13BrF3NO5S and a molecular weight of 408.19 g/mol. Its IUPAC name is 4-bromo-N-(2,2-dimethoxyethyl)-2-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-(2,2-dimethoxyethyl)-2-(trifluoromethoxy)benzenesulfonamide
PubChem CID3866448
Molecular FormulaC11H13BrF3NO5S
Molecular Weight408.19 g/mol
Exact Mass406.96
IUPAC Name4-bromo-N-(2,2-dimethoxyethyl)-2-(trifluoromethoxy)benzenesulfonamide
SMILESCOC(CNS(=O)(=O)c1ccc(Br)cc1OC(F)(F)F)OC
InChIInChI=1S/C11H13BrF3NO5S/c1-19-10(20-2)6-16-22(17,18)9-4-3-7(12)5-8(9)21-11(13,14)15/h3-5,10,16H,6H2,1-2H3
InChIKeyFVVNMZQVFOGQAM-UHFFFAOYSA-N
XLogP2.24
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.19
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-bromo-N-(3-hydroxy-2,2-dimethylpropyl)-2-(trifluoromethoxy)benzenesulfonamide
CID 3768511
4-bromo-N-(3,5-dimethoxyphenyl)-2-(trifluoromethoxy)benzenesulfonamide
CID 3740454
tert-butyl N-[2-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]ethyl]carbamate
CID 162639899
methyl 2-[[2-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]acetyl]amino]hexanoate
CID 3865702
4-bromo-N-heptan-2-yl-2-(trifluoromethoxy)benzenesulfonamide
CID 3427000
4-bromo-N-(4-propan-2-yloxyphenyl)-2-(trifluoromethoxy)benzenesulfonamide
CID 3442411
4-bromo-N-[(2-chlorophenyl)methyl]-2-(trifluoromethoxy)benzenesulfonamide
CID 3753093
4-bromo-N-[1-(4-methoxyphenyl)ethyl]-2-(trifluoromethoxy)benzenesulfonamide
CID 4997303
2-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]-2-methylpropanamide
CID 141430379
N-(4-acetylphenyl)-4-bromo-2-(trifluoromethoxy)benzenesulfonamide
CID 20815752
N-(2-methylpropyl)-2-(trifluoromethoxy)benzenesulfonamide
CID 31065703
4-bromo-N-(2-tert-butylphenyl)-2-(trifluoromethoxy)benzenesulfonamide
CID 3861912

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(2,2-dimethoxyethyl)-2-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of 4-bromo-N-(2,2-dimethoxyethyl)-2-(trifluoromethoxy)benzenesulfonamide (CID 3866448) is 4-bromo-N-(2,2-dimethoxyethyl)-2-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-(2,2-dimethoxyethyl)-2-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for 4-bromo-N-(2,2-dimethoxyethyl)-2-(trifluoromethoxy)benzenesulfonamide is COC(CNS(=O)(=O)c1ccc(Br)cc1OC(F)(F)F)OC.
What is the InChIKey of 4-bromo-N-(2,2-dimethoxyethyl)-2-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is FVVNMZQVFOGQAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrF3NO5S/c1-19-10(20-2)6-16-22(17,18)9-4-3-7(12)5-8(9)21-11(13,14)15/h3-5,10,16H,6H2,1-2H3.
What are the key properties of 4-bromo-N-(2,2-dimethoxyethyl)-2-(trifluoromethoxy)benzenesulfonamide?
4-bromo-N-(2,2-dimethoxyethyl)-2-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 408.19 g/mol, XLogP of 2.24, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(2,2-dimethoxyethyl)-2-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 3866448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).