sodium 2-[(2-benzyl-3-sulfanylpropanoyl)-methylamino]ethanesulfonate

C13H18NNaO4S2 — CID 23701613

IUPACsodium 2-[(2-benzyl-3-sulfanylpropanoyl)-methylamino]ethanesulfonate
SMILESCN(CCS(=O)(=O)[O-])C(=O)C(CS)Cc1ccccc1.[Na+]
InChIInChI=1S/C13H19NO4S2.Na/c1-14(7-8-20(16,17)18)13(15)12(10-19)9-11-5-3-2-4-6-11;/h2-6,12,19H,7-10H2,1H3,(H,16,17,18);/q;+1/p-1
InChIKeyNFCGTYNZDNZORO-UHFFFAOYSA-M
MW339.41 g/mol
LogP-2.22
Rot. Bonds7

About sodium 2-[(2-benzyl-3-sulfanylpropanoyl)-methylamino]ethanesulfonate

sodium 2-[(2-benzyl-3-sulfanylpropanoyl)-methylamino]ethanesulfonate (PubChem CID 23701613) has the molecular formula C13H18NNaO4S2 and a molecular weight of 339.41 g/mol. Its IUPAC name is sodium 2-[(2-benzyl-3-sulfanylpropanoyl)-methylamino]ethanesulfonate.

Molecular Properties

Compound Namesodium 2-[(2-benzyl-3-sulfanylpropanoyl)-methylamino]ethanesulfonate
PubChem CID23701613
Molecular FormulaC13H18NNaO4S2
Molecular Weight339.41 g/mol
Exact Mass339.06
IUPAC Namesodium 2-[(2-benzyl-3-sulfanylpropanoyl)-methylamino]ethanesulfonate
SMILESCN(CCS(=O)(=O)[O-])C(=O)C(CS)Cc1ccccc1.[Na+]
InChIInChI=1S/C13H19NO4S2.Na/c1-14(7-8-20(16,17)18)13(15)12(10-19)9-11-5-3-2-4-6-11;/h2-6,12,19H,7-10H2,1H3,(H,16,17,18);/q;+1/p-1
InChIKeyNFCGTYNZDNZORO-UHFFFAOYSA-M
XLogP-2.22
TPSA77.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.41
LogP ≤ 5-2.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium 2-[(2-benzyl-3-sulfanylpropanoyl)-methylamino]ethanesulfonate?
The IUPAC name of sodium 2-[(2-benzyl-3-sulfanylpropanoyl)-methylamino]ethanesulfonate (CID 23701613) is sodium 2-[(2-benzyl-3-sulfanylpropanoyl)-methylamino]ethanesulfonate.
What is the SMILES notation for sodium 2-[(2-benzyl-3-sulfanylpropanoyl)-methylamino]ethanesulfonate?
The canonical SMILES for sodium 2-[(2-benzyl-3-sulfanylpropanoyl)-methylamino]ethanesulfonate is CN(CCS(=O)(=O)[O-])C(=O)C(CS)Cc1ccccc1.[Na+].
What is the InChIKey of sodium 2-[(2-benzyl-3-sulfanylpropanoyl)-methylamino]ethanesulfonate?
The InChIKey is NFCGTYNZDNZORO-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H19NO4S2.Na/c1-14(7-8-20(16,17)18)13(15)12(10-19)9-11-5-3-2-4-6-11;/h2-6,12,19H,7-10H2,1H3,(H,16,17,18);/q;+1/p-1.
What are the key properties of sodium 2-[(2-benzyl-3-sulfanylpropanoyl)-methylamino]ethanesulfonate?
sodium 2-[(2-benzyl-3-sulfanylpropanoyl)-methylamino]ethanesulfonate has a molecular weight of 339.41 g/mol, XLogP of -2.22, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[(2-benzyl-3-sulfanylpropanoyl)-methylamino]ethanesulfonate is sourced from PubChem (CID 23701613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).