4-bromo-N-[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]-2-(trifluoromethoxy)benzenesulfonamide

C17H17BrClF3N2O4S — CID 59068691

IUPAC4-bromo-N-[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]-2-(trifluoromethoxy)benzenesulfonamide
SMILESCN(C)CCOc1cc(NS(=O)(=O)c2ccc(Br)cc2OC(F)(F)F)ccc1Cl
InChIInChI=1S/C17H17BrClF3N2O4S/c1-24(2)7-8-27-14-10-12(4-5-13(14)19)23-29(25,26)16-6-3-11(18)9-15(16)28-17(20,21)22/h3-6,9-10,23H,7-8H2,1-2H3
InChIKeyYQDNCFACAUILHI-UHFFFAOYSA-N
MW517.75 g/mol
LogP4.74
Rot. Bonds8

About 4-bromo-N-[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]-2-(trifluoromethoxy)benzenesulfonamide

4-bromo-N-[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]-2-(trifluoromethoxy)benzenesulfonamide (PubChem CID 59068691) has the molecular formula C17H17BrClF3N2O4S and a molecular weight of 517.75 g/mol. Its IUPAC name is 4-bromo-N-[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]-2-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]-2-(trifluoromethoxy)benzenesulfonamide
PubChem CID59068691
Molecular FormulaC17H17BrClF3N2O4S
Molecular Weight517.75 g/mol
Exact Mass515.97
IUPAC Name4-bromo-N-[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]-2-(trifluoromethoxy)benzenesulfonamide
SMILESCN(C)CCOc1cc(NS(=O)(=O)c2ccc(Br)cc2OC(F)(F)F)ccc1Cl
InChIInChI=1S/C17H17BrClF3N2O4S/c1-24(2)7-8-27-14-10-12(4-5-13(14)19)23-29(25,26)16-6-3-11(18)9-15(16)28-17(20,21)22/h3-6,9-10,23H,7-8H2,1-2H3
InChIKeyYQDNCFACAUILHI-UHFFFAOYSA-N
XLogP4.74
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.75
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2,3,6-trichloro-N-[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]benzenesulfonamide
CID 70033242
5-chloro-N-[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]-2-methoxybenzenesulfonamide
CID 57437853
3-chloro-N-[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]-4-methylbenzenesulfonamide
CID 10222792
N-(4-acetylphenyl)-4-bromo-2-(trifluoromethoxy)benzenesulfonamide
CID 20815752
N-[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]-4,5-dimethoxy-2-phenylbenzenesulfonamide
CID 10117297
4-bromo-N-(3,5-dimethoxyphenyl)-2-(trifluoromethoxy)benzenesulfonamide
CID 3740454
4-bromo-N-(4-propan-2-yloxyphenyl)-2-(trifluoromethoxy)benzenesulfonamide
CID 3442411
3-(5-bromo-2-chlorophenoxy)-N,N-dimethylpropan-1-amine
CID 114525429
4-bromo-N-(4-butanoylphenyl)-2-(trifluoromethoxy)benzenesulfonamide
CID 5220861
4-bromo-2,5-dichloro-N-[3-[2-(dimethylamino)ethoxy]-4-(trifluoromethyl)phenyl]thiophene-3-sulfonamide
CID 59989411
N-[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]-6-oxo-2-propylsulfanyl-1H-pyrimidine-5-sulfonamide
CID 86593855
4-bromo-N-(2-tert-butylphenyl)-2-(trifluoromethoxy)benzenesulfonamide
CID 3861912

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]-2-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of 4-bromo-N-[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]-2-(trifluoromethoxy)benzenesulfonamide (CID 59068691) is 4-bromo-N-[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]-2-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]-2-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for 4-bromo-N-[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]-2-(trifluoromethoxy)benzenesulfonamide is CN(C)CCOc1cc(NS(=O)(=O)c2ccc(Br)cc2OC(F)(F)F)ccc1Cl.
What is the InChIKey of 4-bromo-N-[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]-2-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is YQDNCFACAUILHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrClF3N2O4S/c1-24(2)7-8-27-14-10-12(4-5-13(14)19)23-29(25,26)16-6-3-11(18)9-15(16)28-17(20,21)22/h3-6,9-10,23H,7-8H2,1-2H3.
What are the key properties of 4-bromo-N-[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]-2-(trifluoromethoxy)benzenesulfonamide?
4-bromo-N-[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]-2-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 517.75 g/mol, XLogP of 4.74, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]-2-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 59068691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).