sodium 2-[4-(2-phenylethylamino)phenyl]sulfonylacetate

C16H16NNaO4S — CID 44591165

IUPACsodium 2-[4-(2-phenylethylamino)phenyl]sulfonylacetate
SMILESO=C([O-])CS(=O)(=O)c1ccc(NCCc2ccccc2)cc1.[Na+]
InChIInChI=1S/C16H17NO4S.Na/c18-16(19)12-22(20,21)15-8-6-14(7-9-15)17-11-10-13-4-2-1-3-5-13;/h1-9,17H,10-12H2,(H,18,19);/q;+1/p-1
InChIKeyLMJQSWGTJKTFFZ-UHFFFAOYSA-M
MW341.36 g/mol
LogP-2.13
Rot. Bonds7

About sodium 2-[4-(2-phenylethylamino)phenyl]sulfonylacetate

sodium 2-[4-(2-phenylethylamino)phenyl]sulfonylacetate (PubChem CID 44591165) has the molecular formula C16H16NNaO4S and a molecular weight of 341.36 g/mol. Its IUPAC name is sodium 2-[4-(2-phenylethylamino)phenyl]sulfonylacetate.

Molecular Properties

Compound Namesodium 2-[4-(2-phenylethylamino)phenyl]sulfonylacetate
PubChem CID44591165
Molecular FormulaC16H16NNaO4S
Molecular Weight341.36 g/mol
Exact Mass341.07
IUPAC Namesodium 2-[4-(2-phenylethylamino)phenyl]sulfonylacetate
SMILESO=C([O-])CS(=O)(=O)c1ccc(NCCc2ccccc2)cc1.[Na+]
InChIInChI=1S/C16H17NO4S.Na/c18-16(19)12-22(20,21)15-8-6-14(7-9-15)17-11-10-13-4-2-1-3-5-13;/h1-9,17H,10-12H2,(H,18,19);/q;+1/p-1
InChIKeyLMJQSWGTJKTFFZ-UHFFFAOYSA-M
XLogP-2.13
TPSA86.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.36
LogP ≤ 5-2.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of sodium 2-[4-(2-phenylethylamino)phenyl]sulfonylacetate?
The IUPAC name of sodium 2-[4-(2-phenylethylamino)phenyl]sulfonylacetate (CID 44591165) is sodium 2-[4-(2-phenylethylamino)phenyl]sulfonylacetate.
What is the SMILES notation for sodium 2-[4-(2-phenylethylamino)phenyl]sulfonylacetate?
The canonical SMILES for sodium 2-[4-(2-phenylethylamino)phenyl]sulfonylacetate is O=C([O-])CS(=O)(=O)c1ccc(NCCc2ccccc2)cc1.[Na+].
What is the InChIKey of sodium 2-[4-(2-phenylethylamino)phenyl]sulfonylacetate?
The InChIKey is LMJQSWGTJKTFFZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H17NO4S.Na/c18-16(19)12-22(20,21)15-8-6-14(7-9-15)17-11-10-13-4-2-1-3-5-13;/h1-9,17H,10-12H2,(H,18,19);/q;+1/p-1.
What are the key properties of sodium 2-[4-(2-phenylethylamino)phenyl]sulfonylacetate?
sodium 2-[4-(2-phenylethylamino)phenyl]sulfonylacetate has a molecular weight of 341.36 g/mol, XLogP of -2.13, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[4-(2-phenylethylamino)phenyl]sulfonylacetate is sourced from PubChem (CID 44591165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).