sodium 1-[(2-benzyl-3-sulfanylpropanoyl)amino]ethanesulfonate

C12H16NNaO4S2 — CID 23701616

IUPACsodium 1-[(2-benzyl-3-sulfanylpropanoyl)amino]ethanesulfonate
SMILESCC(NC(=O)C(CS)Cc1ccccc1)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C12H17NO4S2.Na/c1-9(19(15,16)17)13-12(14)11(8-18)7-10-5-3-2-4-6-10;/h2-6,9,11,18H,7-8H2,1H3,(H,13,14)(H,15,16,17);/q;+1/p-1
InChIKeyYJBNIOFGBJQKHK-UHFFFAOYSA-M
MW325.39 g/mol
LogP-2.21
Rot. Bonds6

About sodium 1-[(2-benzyl-3-sulfanylpropanoyl)amino]ethanesulfonate

sodium 1-[(2-benzyl-3-sulfanylpropanoyl)amino]ethanesulfonate (PubChem CID 23701616) has the molecular formula C12H16NNaO4S2 and a molecular weight of 325.39 g/mol. Its IUPAC name is sodium 1-[(2-benzyl-3-sulfanylpropanoyl)amino]ethanesulfonate.

Molecular Properties

Compound Namesodium 1-[(2-benzyl-3-sulfanylpropanoyl)amino]ethanesulfonate
PubChem CID23701616
Molecular FormulaC12H16NNaO4S2
Molecular Weight325.39 g/mol
Exact Mass325.04
IUPAC Namesodium 1-[(2-benzyl-3-sulfanylpropanoyl)amino]ethanesulfonate
SMILESCC(NC(=O)C(CS)Cc1ccccc1)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C12H17NO4S2.Na/c1-9(19(15,16)17)13-12(14)11(8-18)7-10-5-3-2-4-6-10;/h2-6,9,11,18H,7-8H2,1H3,(H,13,14)(H,15,16,17);/q;+1/p-1
InChIKeyYJBNIOFGBJQKHK-UHFFFAOYSA-M
XLogP-2.21
TPSA86.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 5-2.21
H-Bond Donors ≤ 52
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 1-[(2-benzyl-3-sulfanylpropanoyl)amino]ethanesulfonate?
The IUPAC name of sodium 1-[(2-benzyl-3-sulfanylpropanoyl)amino]ethanesulfonate (CID 23701616) is sodium 1-[(2-benzyl-3-sulfanylpropanoyl)amino]ethanesulfonate.
What is the SMILES notation for sodium 1-[(2-benzyl-3-sulfanylpropanoyl)amino]ethanesulfonate?
The canonical SMILES for sodium 1-[(2-benzyl-3-sulfanylpropanoyl)amino]ethanesulfonate is CC(NC(=O)C(CS)Cc1ccccc1)S(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 1-[(2-benzyl-3-sulfanylpropanoyl)amino]ethanesulfonate?
The InChIKey is YJBNIOFGBJQKHK-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H17NO4S2.Na/c1-9(19(15,16)17)13-12(14)11(8-18)7-10-5-3-2-4-6-10;/h2-6,9,11,18H,7-8H2,1H3,(H,13,14)(H,15,16,17);/q;+1/p-1.
What are the key properties of sodium 1-[(2-benzyl-3-sulfanylpropanoyl)amino]ethanesulfonate?
sodium 1-[(2-benzyl-3-sulfanylpropanoyl)amino]ethanesulfonate has a molecular weight of 325.39 g/mol, XLogP of -2.21, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-[(2-benzyl-3-sulfanylpropanoyl)amino]ethanesulfonate is sourced from PubChem (CID 23701616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).