sodium 2-oxo-2-[N-(pyrazol-1-ylmethyl)-2,6-bis(trideuteriomethyl)anilino]ethanesulfonate

C14H16N3NaO4S — CID 156613467

IUPACsodium 2-oxo-2-[N-(pyrazol-1-ylmethyl)-2,6-bis(trideuteriomethyl)anilino]ethanesulfonate
SMILES[2H]C([2H])([2H])c1cccc(C([2H])([2H])[2H])c1N(Cn1cccn1)C(=O)CS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C14H17N3O4S.Na/c1-11-5-3-6-12(2)14(11)17(10-16-8-4-7-15-16)13(18)9-22(19,20)21;/h3-8H,9-10H2,1-2H3,(H,19,20,21);/q;+1/p-1/i1D3,2D3;
InChIKeyPCVFIVBODVWPQX-TXHXQZCNSA-M
MW351.39 g/mol
LogP-1.96
Rot. Bonds7

About sodium 2-oxo-2-[N-(pyrazol-1-ylmethyl)-2,6-bis(trideuteriomethyl)anilino]ethanesulfonate

sodium 2-oxo-2-[N-(pyrazol-1-ylmethyl)-2,6-bis(trideuteriomethyl)anilino]ethanesulfonate (PubChem CID 156613467) has the molecular formula C14H16N3NaO4S and a molecular weight of 351.39 g/mol. Its IUPAC name is sodium 2-oxo-2-[N-(pyrazol-1-ylmethyl)-2,6-bis(trideuteriomethyl)anilino]ethanesulfonate.

Molecular Properties

Compound Namesodium 2-oxo-2-[N-(pyrazol-1-ylmethyl)-2,6-bis(trideuteriomethyl)anilino]ethanesulfonate
PubChem CID156613467
Molecular FormulaC14H16N3NaO4S
Molecular Weight351.39 g/mol
Exact Mass351.11
IUPAC Namesodium 2-oxo-2-[N-(pyrazol-1-ylmethyl)-2,6-bis(trideuteriomethyl)anilino]ethanesulfonate
SMILES[2H]C([2H])([2H])c1cccc(C([2H])([2H])[2H])c1N(Cn1cccn1)C(=O)CS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C14H17N3O4S.Na/c1-11-5-3-6-12(2)14(11)17(10-16-8-4-7-15-16)13(18)9-22(19,20)21;/h3-8H,9-10H2,1-2H3,(H,19,20,21);/q;+1/p-1/i1D3,2D3;
InChIKeyPCVFIVBODVWPQX-TXHXQZCNSA-M
XLogP-1.96
TPSA95.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.39
LogP ≤ 5-1.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium 2-oxo-2-[N-(pyrazol-1-ylmethyl)-2,6-bis(trideuteriomethyl)anilino]ethanesulfonate?
The IUPAC name of sodium 2-oxo-2-[N-(pyrazol-1-ylmethyl)-2,6-bis(trideuteriomethyl)anilino]ethanesulfonate (CID 156613467) is sodium 2-oxo-2-[N-(pyrazol-1-ylmethyl)-2,6-bis(trideuteriomethyl)anilino]ethanesulfonate.
What is the SMILES notation for sodium 2-oxo-2-[N-(pyrazol-1-ylmethyl)-2,6-bis(trideuteriomethyl)anilino]ethanesulfonate?
The canonical SMILES for sodium 2-oxo-2-[N-(pyrazol-1-ylmethyl)-2,6-bis(trideuteriomethyl)anilino]ethanesulfonate is [2H]C([2H])([2H])c1cccc(C([2H])([2H])[2H])c1N(Cn1cccn1)C(=O)CS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 2-oxo-2-[N-(pyrazol-1-ylmethyl)-2,6-bis(trideuteriomethyl)anilino]ethanesulfonate?
The InChIKey is PCVFIVBODVWPQX-TXHXQZCNSA-M. The full InChI is InChI=1S/C14H17N3O4S.Na/c1-11-5-3-6-12(2)14(11)17(10-16-8-4-7-15-16)13(18)9-22(19,20)21;/h3-8H,9-10H2,1-2H3,(H,19,20,21);/q;+1/p-1/i1D3,2D3;.
What are the key properties of sodium 2-oxo-2-[N-(pyrazol-1-ylmethyl)-2,6-bis(trideuteriomethyl)anilino]ethanesulfonate?
sodium 2-oxo-2-[N-(pyrazol-1-ylmethyl)-2,6-bis(trideuteriomethyl)anilino]ethanesulfonate has a molecular weight of 351.39 g/mol, XLogP of -1.96, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-oxo-2-[N-(pyrazol-1-ylmethyl)-2,6-bis(trideuteriomethyl)anilino]ethanesulfonate is sourced from PubChem (CID 156613467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).