4-bromo-N-(3,5-dimethoxyphenyl)-2-(trifluoromethoxy)benzenesulfonamide

C15H13BrF3NO5S — CID 3740454

IUPAC4-bromo-N-(3,5-dimethoxyphenyl)-2-(trifluoromethoxy)benzenesulfonamide
SMILESCOc1cc(NS(=O)(=O)c2ccc(Br)cc2OC(F)(F)F)cc(OC)c1
InChIInChI=1S/C15H13BrF3NO5S/c1-23-11-6-10(7-12(8-11)24-2)20-26(21,22)14-4-3-9(16)5-13(14)25-15(17,18)19/h3-8,20H,1-2H3
InChIKeyCTBQKBHWTCNQRF-UHFFFAOYSA-N
MW456.24 g/mol
LogP4.17
Rot. Bonds6

About 4-bromo-N-(3,5-dimethoxyphenyl)-2-(trifluoromethoxy)benzenesulfonamide

4-bromo-N-(3,5-dimethoxyphenyl)-2-(trifluoromethoxy)benzenesulfonamide (PubChem CID 3740454) has the molecular formula C15H13BrF3NO5S and a molecular weight of 456.24 g/mol. Its IUPAC name is 4-bromo-N-(3,5-dimethoxyphenyl)-2-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-(3,5-dimethoxyphenyl)-2-(trifluoromethoxy)benzenesulfonamide
PubChem CID3740454
Molecular FormulaC15H13BrF3NO5S
Molecular Weight456.24 g/mol
Exact Mass454.96
IUPAC Name4-bromo-N-(3,5-dimethoxyphenyl)-2-(trifluoromethoxy)benzenesulfonamide
SMILESCOc1cc(NS(=O)(=O)c2ccc(Br)cc2OC(F)(F)F)cc(OC)c1
InChIInChI=1S/C15H13BrF3NO5S/c1-23-11-6-10(7-12(8-11)24-2)20-26(21,22)14-4-3-9(16)5-13(14)25-15(17,18)19/h3-8,20H,1-2H3
InChIKeyCTBQKBHWTCNQRF-UHFFFAOYSA-N
XLogP4.17
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.24
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-bromo-N-(3,5-dimethoxyphenyl)-2-fluorobenzenesulfonamide
CID 98000872
4-bromo-N-(4-propan-2-yloxyphenyl)-2-(trifluoromethoxy)benzenesulfonamide
CID 3442411
N-(4-acetylphenyl)-4-bromo-2-(trifluoromethoxy)benzenesulfonamide
CID 20815752
4-bromo-2-chloro-N-(3,5-dimethoxyphenyl)benzenesulfonamide
CID 7939100
4-bromo-N-[1-(4-methoxyphenyl)ethyl]-2-(trifluoromethoxy)benzenesulfonamide
CID 4997303
4-bromo-N-(2,2-dimethoxyethyl)-2-(trifluoromethoxy)benzenesulfonamide
CID 3866448
4-bromo-N-(2-tert-butylphenyl)-2-(trifluoromethoxy)benzenesulfonamide
CID 3861912
4-bromo-N-(4-butanoylphenyl)-2-(trifluoromethoxy)benzenesulfonamide
CID 5220861
2-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]-2-methylpropanamide
CID 141430379
4-bromo-2-(trifluoromethoxy)-N-(2,3,4-trifluorophenyl)benzenesulfonamide
CID 3855771
4-bromo-N-[4-bromo-2-(trifluoromethoxy)phenyl]-2-ethylbenzenesulfonamide
CID 3771585
4-bromo-N-[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]-2-(trifluoromethoxy)benzenesulfonamide
CID 59068691

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(3,5-dimethoxyphenyl)-2-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of 4-bromo-N-(3,5-dimethoxyphenyl)-2-(trifluoromethoxy)benzenesulfonamide (CID 3740454) is 4-bromo-N-(3,5-dimethoxyphenyl)-2-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-(3,5-dimethoxyphenyl)-2-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for 4-bromo-N-(3,5-dimethoxyphenyl)-2-(trifluoromethoxy)benzenesulfonamide is COc1cc(NS(=O)(=O)c2ccc(Br)cc2OC(F)(F)F)cc(OC)c1.
What is the InChIKey of 4-bromo-N-(3,5-dimethoxyphenyl)-2-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is CTBQKBHWTCNQRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrF3NO5S/c1-23-11-6-10(7-12(8-11)24-2)20-26(21,22)14-4-3-9(16)5-13(14)25-15(17,18)19/h3-8,20H,1-2H3.
What are the key properties of 4-bromo-N-(3,5-dimethoxyphenyl)-2-(trifluoromethoxy)benzenesulfonamide?
4-bromo-N-(3,5-dimethoxyphenyl)-2-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 456.24 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(3,5-dimethoxyphenyl)-2-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 3740454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).