N-[2-(3,5-dimethylphenoxy)-4-(trifluoromethylsulfonyl)phenyl]benzenesulfonamide

C21H18F3NO5S2 — CID 166630449

IUPACN-[2-(3,5-dimethylphenoxy)-4-(trifluoromethylsulfonyl)phenyl]benzenesulfonamide
SMILESCc1cc(C)cc(Oc2cc(S(=O)(=O)C(F)(F)F)ccc2NS(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C21H18F3NO5S2/c1-14-10-15(2)12-16(11-14)30-20-13-18(31(26,27)21(22,23)24)8-9-19(20)25-32(28,29)17-6-4-3-5-7-17/h3-13,25H,1-2H3
InChIKeyARWMGHTVYANHEH-UHFFFAOYSA-N
MW485.51 g/mol
LogP5.19
Rot. Bonds6

About N-[2-(3,5-dimethylphenoxy)-4-(trifluoromethylsulfonyl)phenyl]benzenesulfonamide

N-[2-(3,5-dimethylphenoxy)-4-(trifluoromethylsulfonyl)phenyl]benzenesulfonamide (PubChem CID 166630449) has the molecular formula C21H18F3NO5S2 and a molecular weight of 485.51 g/mol. Its IUPAC name is N-[2-(3,5-dimethylphenoxy)-4-(trifluoromethylsulfonyl)phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[2-(3,5-dimethylphenoxy)-4-(trifluoromethylsulfonyl)phenyl]benzenesulfonamide
PubChem CID166630449
Molecular FormulaC21H18F3NO5S2
Molecular Weight485.51 g/mol
Exact Mass485.06
IUPAC NameN-[2-(3,5-dimethylphenoxy)-4-(trifluoromethylsulfonyl)phenyl]benzenesulfonamide
SMILESCc1cc(C)cc(Oc2cc(S(=O)(=O)C(F)(F)F)ccc2NS(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C21H18F3NO5S2/c1-14-10-15(2)12-16(11-14)30-20-13-18(31(26,27)21(22,23)24)8-9-19(20)25-32(28,29)17-6-4-3-5-7-17/h3-13,25H,1-2H3
InChIKeyARWMGHTVYANHEH-UHFFFAOYSA-N
XLogP5.19
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.51
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,5-dimethylphenoxy)-4-(trifluoromethylsulfonyl)phenyl]benzenesulfonamide?
The IUPAC name of N-[2-(3,5-dimethylphenoxy)-4-(trifluoromethylsulfonyl)phenyl]benzenesulfonamide (CID 166630449) is N-[2-(3,5-dimethylphenoxy)-4-(trifluoromethylsulfonyl)phenyl]benzenesulfonamide.
What is the SMILES notation for N-[2-(3,5-dimethylphenoxy)-4-(trifluoromethylsulfonyl)phenyl]benzenesulfonamide?
The canonical SMILES for N-[2-(3,5-dimethylphenoxy)-4-(trifluoromethylsulfonyl)phenyl]benzenesulfonamide is Cc1cc(C)cc(Oc2cc(S(=O)(=O)C(F)(F)F)ccc2NS(=O)(=O)c2ccccc2)c1.
What is the InChIKey of N-[2-(3,5-dimethylphenoxy)-4-(trifluoromethylsulfonyl)phenyl]benzenesulfonamide?
The InChIKey is ARWMGHTVYANHEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3NO5S2/c1-14-10-15(2)12-16(11-14)30-20-13-18(31(26,27)21(22,23)24)8-9-19(20)25-32(28,29)17-6-4-3-5-7-17/h3-13,25H,1-2H3.
What are the key properties of N-[2-(3,5-dimethylphenoxy)-4-(trifluoromethylsulfonyl)phenyl]benzenesulfonamide?
N-[2-(3,5-dimethylphenoxy)-4-(trifluoromethylsulfonyl)phenyl]benzenesulfonamide has a molecular weight of 485.51 g/mol, XLogP of 5.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,5-dimethylphenoxy)-4-(trifluoromethylsulfonyl)phenyl]benzenesulfonamide is sourced from PubChem (CID 166630449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).