1-N-[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-4-N,4-N-dimethylbenzene-1,4-disulfonamide

C16H16F4N2O5S2 — CID 24656677

IUPAC1-N-[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-4-N,4-N-dimethylbenzene-1,4-disulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(S(=O)(=O)Nc2cc(F)ccc2OCC(F)(F)F)cc1
InChIInChI=1S/C16H16F4N2O5S2/c1-22(2)29(25,26)13-6-4-12(5-7-13)28(23,24)21-14-9-11(17)3-8-15(14)27-10-16(18,19)20/h3-9,21H,10H2,1-2H3
InChIKeyFZKWLXZDFMYCKN-UHFFFAOYSA-N
MW456.44 g/mol
LogP2.82
Rot. Bonds7

About 1-N-[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-4-N,4-N-dimethylbenzene-1,4-disulfonamide

1-N-[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-4-N,4-N-dimethylbenzene-1,4-disulfonamide (PubChem CID 24656677) has the molecular formula C16H16F4N2O5S2 and a molecular weight of 456.44 g/mol. Its IUPAC name is 1-N-[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-4-N,4-N-dimethylbenzene-1,4-disulfonamide.

Molecular Properties

Compound Name1-N-[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-4-N,4-N-dimethylbenzene-1,4-disulfonamide
PubChem CID24656677
Molecular FormulaC16H16F4N2O5S2
Molecular Weight456.44 g/mol
Exact Mass456.04
IUPAC Name1-N-[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-4-N,4-N-dimethylbenzene-1,4-disulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(S(=O)(=O)Nc2cc(F)ccc2OCC(F)(F)F)cc1
InChIInChI=1S/C16H16F4N2O5S2/c1-22(2)29(25,26)13-6-4-12(5-7-13)28(23,24)21-14-9-11(17)3-8-15(14)27-10-16(18,19)20/h3-9,21H,10H2,1-2H3
InChIKeyFZKWLXZDFMYCKN-UHFFFAOYSA-N
XLogP2.82
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.44
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-4-methylbenzenesulfonamide
CID 24656665
N-[2-(2,2-dimethylpropoxy)-5-fluorophenyl]-4-methylbenzenesulfonamide
CID 169371660
3-amino-N,N-dimethyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide
CID 43162703
N-[3-[[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]sulfamoyl]-4-methylphenyl]acetamide
CID 24656690
4-fluoro-2-methyl-N-[2-(2,2,2-trifluoroethoxy)phenyl]benzenesulfonamide
CID 46535021
4-[[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]sulfamoyl]-N-methylbenzamide
CID 24633180
4-fluoro-N-[2-methoxy-5-(trifluoromethyl)phenyl]benzenesulfonamide
CID 3463733
4-chloro-N-(5-fluoro-2-methoxyphenyl)benzenesulfonamide
CID 110776607
N-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-4-ethylbenzenesulfonamide
CID 22203492
N-(2-bromo-4-fluorophenyl)-2,5-bis(2,2,2-trifluoroethoxy)benzenesulfonamide
CID 3738107
methyl 3-[[2-(2,2,2-trifluoroethoxy)phenyl]sulfamoyl]benzoate
CID 25331588
N-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-4-methylbenzenesulfonamide
CID 22203485

Frequently Asked Questions

What is the IUPAC name of 1-N-[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-4-N,4-N-dimethylbenzene-1,4-disulfonamide?
The IUPAC name of 1-N-[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-4-N,4-N-dimethylbenzene-1,4-disulfonamide (CID 24656677) is 1-N-[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-4-N,4-N-dimethylbenzene-1,4-disulfonamide.
What is the SMILES notation for 1-N-[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-4-N,4-N-dimethylbenzene-1,4-disulfonamide?
The canonical SMILES for 1-N-[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-4-N,4-N-dimethylbenzene-1,4-disulfonamide is CN(C)S(=O)(=O)c1ccc(S(=O)(=O)Nc2cc(F)ccc2OCC(F)(F)F)cc1.
What is the InChIKey of 1-N-[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-4-N,4-N-dimethylbenzene-1,4-disulfonamide?
The InChIKey is FZKWLXZDFMYCKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F4N2O5S2/c1-22(2)29(25,26)13-6-4-12(5-7-13)28(23,24)21-14-9-11(17)3-8-15(14)27-10-16(18,19)20/h3-9,21H,10H2,1-2H3.
What are the key properties of 1-N-[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-4-N,4-N-dimethylbenzene-1,4-disulfonamide?
1-N-[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-4-N,4-N-dimethylbenzene-1,4-disulfonamide has a molecular weight of 456.44 g/mol, XLogP of 2.82, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-4-N,4-N-dimethylbenzene-1,4-disulfonamide is sourced from PubChem (CID 24656677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).