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

C12H16NNaO4S2 — CID 23701610

IUPACsodium 2-[(2-benzyl-3-sulfanylpropanoyl)amino]ethanesulfonate
SMILESO=C(NCCS(=O)(=O)[O-])C(CS)Cc1ccccc1.[Na+]
InChIInChI=1S/C12H17NO4S2.Na/c14-12(13-6-7-19(15,16)17)11(9-18)8-10-4-2-1-3-5-10;/h1-5,11,18H,6-9H2,(H,13,14)(H,15,16,17);/q;+1/p-1
InChIKeyJOWVPZZRBBRXJM-UHFFFAOYSA-M
MW325.39 g/mol
LogP-2.56
Rot. Bonds7

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

sodium 2-[(2-benzyl-3-sulfanylpropanoyl)amino]ethanesulfonate (PubChem CID 23701610) has the molecular formula C12H16NNaO4S2 and a molecular weight of 325.39 g/mol. Its IUPAC name is sodium 2-[(2-benzyl-3-sulfanylpropanoyl)amino]ethanesulfonate.

Molecular Properties

Compound Namesodium 2-[(2-benzyl-3-sulfanylpropanoyl)amino]ethanesulfonate
PubChem CID23701610
Molecular FormulaC12H16NNaO4S2
Molecular Weight325.39 g/mol
Exact Mass325.04
IUPAC Namesodium 2-[(2-benzyl-3-sulfanylpropanoyl)amino]ethanesulfonate
SMILESO=C(NCCS(=O)(=O)[O-])C(CS)Cc1ccccc1.[Na+]
InChIInChI=1S/C12H17NO4S2.Na/c14-12(13-6-7-19(15,16)17)11(9-18)8-10-4-2-1-3-5-10;/h1-5,11,18H,6-9H2,(H,13,14)(H,15,16,17);/q;+1/p-1
InChIKeyJOWVPZZRBBRXJM-UHFFFAOYSA-M
XLogP-2.56
TPSA86.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 5-2.56
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 2-[(2-benzyl-3-sulfanylpropanoyl)amino]ethanesulfonate?
The IUPAC name of sodium 2-[(2-benzyl-3-sulfanylpropanoyl)amino]ethanesulfonate (CID 23701610) is sodium 2-[(2-benzyl-3-sulfanylpropanoyl)amino]ethanesulfonate.
What is the SMILES notation for sodium 2-[(2-benzyl-3-sulfanylpropanoyl)amino]ethanesulfonate?
The canonical SMILES for sodium 2-[(2-benzyl-3-sulfanylpropanoyl)amino]ethanesulfonate is O=C(NCCS(=O)(=O)[O-])C(CS)Cc1ccccc1.[Na+].
What is the InChIKey of sodium 2-[(2-benzyl-3-sulfanylpropanoyl)amino]ethanesulfonate?
The InChIKey is JOWVPZZRBBRXJM-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H17NO4S2.Na/c14-12(13-6-7-19(15,16)17)11(9-18)8-10-4-2-1-3-5-10;/h1-5,11,18H,6-9H2,(H,13,14)(H,15,16,17);/q;+1/p-1.
What are the key properties of sodium 2-[(2-benzyl-3-sulfanylpropanoyl)amino]ethanesulfonate?
sodium 2-[(2-benzyl-3-sulfanylpropanoyl)amino]ethanesulfonate has a molecular weight of 325.39 g/mol, XLogP of -2.56, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[(2-benzyl-3-sulfanylpropanoyl)amino]ethanesulfonate is sourced from PubChem (CID 23701610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).