potassium;sodium;2-[4-(2,2-dimethylpropanoylamino)phenyl]sulfanylacetate;2-[4-(2,2-dimethylpropanoylamino)phenyl]sulfonylacetate

C26H32KN2NaO8S2 — CID 159121436

IUPACpotassium;sodium;2-[4-(2,2-dimethylpropanoylamino)phenyl]sulfanylacetate;2-[4-(2,2-dimethylpropanoylamino)phenyl]sulfonylacetate
SMILESCC(C)(C)C(=O)Nc1ccc(S(=O)(=O)CC(=O)[O-])cc1.CC(C)(C)C(=O)Nc1ccc(SCC(=O)[O-])cc1.[K+].[Na+]
InChIInChI=1S/C13H17NO5S.C13H17NO3S.K.Na/c1-13(2,3)12(17)14-9-4-6-10(7-5-9)20(18,19)8-11(15)16;1-13(2,3)12(17)14-9-4-6-10(7-5-9)18-8-11(15)16;;/h4-7H,8H2,1-3H3,(H,14,17)(H,15,16);4-7H,8H2,1-3H3,(H,14,17)(H,15,16);;/q;;2*+1/p-2
InChIKeyHLSQRHDOWXVMOT-UHFFFAOYSA-L
MW626.77 g/mol
LogP-4.28
Rot. Bonds8

About potassium;sodium;2-[4-(2,2-dimethylpropanoylamino)phenyl]sulfanylacetate;2-[4-(2,2-dimethylpropanoylamino)phenyl]sulfonylacetate

potassium;sodium;2-[4-(2,2-dimethylpropanoylamino)phenyl]sulfanylacetate;2-[4-(2,2-dimethylpropanoylamino)phenyl]sulfonylacetate (PubChem CID 159121436) has the molecular formula C26H32KN2NaO8S2 and a molecular weight of 626.77 g/mol. Its IUPAC name is potassium;sodium;2-[4-(2,2-dimethylpropanoylamino)phenyl]sulfanylacetate;2-[4-(2,2-dimethylpropanoylamino)phenyl]sulfonylacetate.

Molecular Properties

Compound Namepotassium;sodium;2-[4-(2,2-dimethylpropanoylamino)phenyl]sulfanylacetate;2-[4-(2,2-dimethylpropanoylamino)phenyl]sulfonylacetate
PubChem CID159121436
Molecular FormulaC26H32KN2NaO8S2
Molecular Weight626.77 g/mol
Exact Mass626.11
IUPAC Namepotassium;sodium;2-[4-(2,2-dimethylpropanoylamino)phenyl]sulfanylacetate;2-[4-(2,2-dimethylpropanoylamino)phenyl]sulfonylacetate
SMILESCC(C)(C)C(=O)Nc1ccc(S(=O)(=O)CC(=O)[O-])cc1.CC(C)(C)C(=O)Nc1ccc(SCC(=O)[O-])cc1.[K+].[Na+]
InChIInChI=1S/C13H17NO5S.C13H17NO3S.K.Na/c1-13(2,3)12(17)14-9-4-6-10(7-5-9)20(18,19)8-11(15)16;1-13(2,3)12(17)14-9-4-6-10(7-5-9)18-8-11(15)16;;/h4-7H,8H2,1-3H3,(H,14,17)(H,15,16);4-7H,8H2,1-3H3,(H,14,17)(H,15,16);;/q;;2*+1/p-2
InChIKeyHLSQRHDOWXVMOT-UHFFFAOYSA-L
XLogP-4.28
TPSA172.60 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.77
LogP ≤ 5-4.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze potassium;sodium;2-[4-(2,2-dimethylpropanoylamino)phenyl]sulfanylacetate;2-[4-(2,2-dimethylpropanoylamino)phenyl]sulfonylacetate with MolForge

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Related Compounds

potassium 2-(4-acetamidophenyl)sulfanylacetate
CID 23700024
N-(4-ethylsulfonylphenyl)-2-(4-methylphenyl)sulfanylacetamide
CID 39862572
2-[4-(2,2-dimethylpropanoylamino)phenyl]sulfonylacetic acid;2-[2-(2,2-dimethylpropanoyloxy)ethylsulfonyl]acetic acid
CID 91401537
2-[4-(2,2-dimethylbutanoylamino)phenyl]sulfanylacetic acid
CID 23382692
2-hydroxy-2-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]sulfonylpropanamide
CID 155555133
3-(2,2-dimethylpropanoylamino)-N-(4-ethylsulfonylphenyl)benzamide
CID 35781376
N-[4-[(4-methoxyphenyl)methylsulfanyl]phenyl]-2,2-dimethylpropanamide
CID 20712298
2-(4-acetamidophenyl)sulfanyl-N-(4-tert-butylphenyl)acetamide
CID 40604506
N-[4-(acetylsulfamoyl)phenyl]-2-phenylsulfanylacetamide
CID 1321236
2-(4-hydroxyphenyl)sulfanyl-N-(4-methylsulfonylphenyl)acetamide
CID 51099210
potassium 2-(4-fluorophenyl)sulfanylacetate
CID 23670823
potassium 2-phenylsulfanylacetate
CID 23690750

Frequently Asked Questions

What is the IUPAC name of potassium;sodium;2-[4-(2,2-dimethylpropanoylamino)phenyl]sulfanylacetate;2-[4-(2,2-dimethylpropanoylamino)phenyl]sulfonylacetate?
The IUPAC name of potassium;sodium;2-[4-(2,2-dimethylpropanoylamino)phenyl]sulfanylacetate;2-[4-(2,2-dimethylpropanoylamino)phenyl]sulfonylacetate (CID 159121436) is potassium;sodium;2-[4-(2,2-dimethylpropanoylamino)phenyl]sulfanylacetate;2-[4-(2,2-dimethylpropanoylamino)phenyl]sulfonylacetate.
What is the SMILES notation for potassium;sodium;2-[4-(2,2-dimethylpropanoylamino)phenyl]sulfanylacetate;2-[4-(2,2-dimethylpropanoylamino)phenyl]sulfonylacetate?
The canonical SMILES for potassium;sodium;2-[4-(2,2-dimethylpropanoylamino)phenyl]sulfanylacetate;2-[4-(2,2-dimethylpropanoylamino)phenyl]sulfonylacetate is CC(C)(C)C(=O)Nc1ccc(S(=O)(=O)CC(=O)[O-])cc1.CC(C)(C)C(=O)Nc1ccc(SCC(=O)[O-])cc1.[K+].[Na+].
What is the InChIKey of potassium;sodium;2-[4-(2,2-dimethylpropanoylamino)phenyl]sulfanylacetate;2-[4-(2,2-dimethylpropanoylamino)phenyl]sulfonylacetate?
The InChIKey is HLSQRHDOWXVMOT-UHFFFAOYSA-L. The full InChI is InChI=1S/C13H17NO5S.C13H17NO3S.K.Na/c1-13(2,3)12(17)14-9-4-6-10(7-5-9)20(18,19)8-11(15)16;1-13(2,3)12(17)14-9-4-6-10(7-5-9)18-8-11(15)16;;/h4-7H,8H2,1-3H3,(H,14,17)(H,15,16);4-7H,8H2,1-3H3,(H,14,17)(H,15,16);;/q;;2*+1/p-2.
What are the key properties of potassium;sodium;2-[4-(2,2-dimethylpropanoylamino)phenyl]sulfanylacetate;2-[4-(2,2-dimethylpropanoylamino)phenyl]sulfonylacetate?
potassium;sodium;2-[4-(2,2-dimethylpropanoylamino)phenyl]sulfanylacetate;2-[4-(2,2-dimethylpropanoylamino)phenyl]sulfonylacetate has a molecular weight of 626.77 g/mol, XLogP of -4.28, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;sodium;2-[4-(2,2-dimethylpropanoylamino)phenyl]sulfanylacetate;2-[4-(2,2-dimethylpropanoylamino)phenyl]sulfonylacetate is sourced from PubChem (CID 159121436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).