sodium 2-[2-[4-(dimethylsulfamoyl)phenyl]sulfanyl-4-(trifluoromethyl)phenoxy]acetate

C17H15F3NNaO5S2 — CID 141109110

IUPACsodium 2-[2-[4-(dimethylsulfamoyl)phenyl]sulfanyl-4-(trifluoromethyl)phenoxy]acetate
SMILESCN(C)S(=O)(=O)c1ccc(Sc2cc(C(F)(F)F)ccc2OCC(=O)[O-])cc1.[Na+]
InChIInChI=1S/C17H16F3NO5S2.Na/c1-21(2)28(24,25)13-6-4-12(5-7-13)27-15-9-11(17(18,19)20)3-8-14(15)26-10-16(22)23;/h3-9H,10H2,1-2H3,(H,22,23);/q;+1/p-1
InChIKeyPATXPXVIBYDPTB-UHFFFAOYSA-M
MW457.43 g/mol
LogP-0.76
Rot. Bonds7

About sodium 2-[2-[4-(dimethylsulfamoyl)phenyl]sulfanyl-4-(trifluoromethyl)phenoxy]acetate

sodium 2-[2-[4-(dimethylsulfamoyl)phenyl]sulfanyl-4-(trifluoromethyl)phenoxy]acetate (PubChem CID 141109110) has the molecular formula C17H15F3NNaO5S2 and a molecular weight of 457.43 g/mol. Its IUPAC name is sodium 2-[2-[4-(dimethylsulfamoyl)phenyl]sulfanyl-4-(trifluoromethyl)phenoxy]acetate.

Molecular Properties

Compound Namesodium 2-[2-[4-(dimethylsulfamoyl)phenyl]sulfanyl-4-(trifluoromethyl)phenoxy]acetate
PubChem CID141109110
Molecular FormulaC17H15F3NNaO5S2
Molecular Weight457.43 g/mol
Exact Mass457.02
IUPAC Namesodium 2-[2-[4-(dimethylsulfamoyl)phenyl]sulfanyl-4-(trifluoromethyl)phenoxy]acetate
SMILESCN(C)S(=O)(=O)c1ccc(Sc2cc(C(F)(F)F)ccc2OCC(=O)[O-])cc1.[Na+]
InChIInChI=1S/C17H16F3NO5S2.Na/c1-21(2)28(24,25)13-6-4-12(5-7-13)27-15-9-11(17(18,19)20)3-8-14(15)26-10-16(22)23;/h3-9H,10H2,1-2H3,(H,22,23);/q;+1/p-1
InChIKeyPATXPXVIBYDPTB-UHFFFAOYSA-M
XLogP-0.76
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.43
LogP ≤ 5-0.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-amino-N,N-dimethyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide
CID 43162703
N,N-dimethyl-4-[[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]carbamoyl]benzenesulfonamide
CID 2548184
N-[3,5-bis(trifluoromethyl)phenyl]-2-[4-(dimethylsulfamoyl)phenoxy]acetamide
CID 28554728
N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]-4-(trifluoromethyl)benzamide
CID 4795128
4-(dimethylsulfamoyl)-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]benzamide
CID 30865966
N-[1-[4-(dimethylsulfamoyl)phenyl]ethyl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 60535017
2-[4-[butyl-[2-methyl-3-[4-(trifluoromethyl)phenyl]phenyl]sulfamoyl]-2-methylphenoxy]acetate
CID 18448377
methyl 2-[N-(4-methylsulfanylphenyl)sulfonyl-4-(trifluoromethyl)anilino]acetate
CID 100519172
2-[2-methyl-4-[[3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methylsulfanyl]phenoxy]acetate
CID 142816017
2-[4-(dimethylsulfamoyl)-2-methylphenoxy]-N-[(1R)-1-(4-fluorophenyl)ethyl]acetamide
CID 30402183
2-[N-(3,4-dimethoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N,N-dimethylacetamide
CID 30256407
2-[4-[2-[4-(carboxylatomethoxy)-3-methylphenyl]propan-2-yl]-2-methylphenoxy]acetate
CID 4228987

Frequently Asked Questions

What is the IUPAC name of sodium 2-[2-[4-(dimethylsulfamoyl)phenyl]sulfanyl-4-(trifluoromethyl)phenoxy]acetate?
The IUPAC name of sodium 2-[2-[4-(dimethylsulfamoyl)phenyl]sulfanyl-4-(trifluoromethyl)phenoxy]acetate (CID 141109110) is sodium 2-[2-[4-(dimethylsulfamoyl)phenyl]sulfanyl-4-(trifluoromethyl)phenoxy]acetate.
What is the SMILES notation for sodium 2-[2-[4-(dimethylsulfamoyl)phenyl]sulfanyl-4-(trifluoromethyl)phenoxy]acetate?
The canonical SMILES for sodium 2-[2-[4-(dimethylsulfamoyl)phenyl]sulfanyl-4-(trifluoromethyl)phenoxy]acetate is CN(C)S(=O)(=O)c1ccc(Sc2cc(C(F)(F)F)ccc2OCC(=O)[O-])cc1.[Na+].
What is the InChIKey of sodium 2-[2-[4-(dimethylsulfamoyl)phenyl]sulfanyl-4-(trifluoromethyl)phenoxy]acetate?
The InChIKey is PATXPXVIBYDPTB-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H16F3NO5S2.Na/c1-21(2)28(24,25)13-6-4-12(5-7-13)27-15-9-11(17(18,19)20)3-8-14(15)26-10-16(22)23;/h3-9H,10H2,1-2H3,(H,22,23);/q;+1/p-1.
What are the key properties of sodium 2-[2-[4-(dimethylsulfamoyl)phenyl]sulfanyl-4-(trifluoromethyl)phenoxy]acetate?
sodium 2-[2-[4-(dimethylsulfamoyl)phenyl]sulfanyl-4-(trifluoromethyl)phenoxy]acetate has a molecular weight of 457.43 g/mol, XLogP of -0.76, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[2-[4-(dimethylsulfamoyl)phenyl]sulfanyl-4-(trifluoromethyl)phenoxy]acetate is sourced from PubChem (CID 141109110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).