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

C16H18NNaO4S2 — CID 23701633

IUPACsodium 2-[[2-(naphthalen-1-ylmethyl)-3-sulfanylpropanoyl]amino]ethanesulfonate
SMILESO=C(NCCS(=O)(=O)[O-])C(CS)Cc1cccc2ccccc12.[Na+]
InChIInChI=1S/C16H19NO4S2.Na/c18-16(17-8-9-23(19,20)21)14(11-22)10-13-6-3-5-12-4-1-2-7-15(12)13;/h1-7,14,22H,8-11H2,(H,17,18)(H,19,20,21);/q;+1/p-1
InChIKeyJEOSLWDBSFPEAL-UHFFFAOYSA-M
MW375.45 g/mol
LogP-1.41
Rot. Bonds7

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

sodium 2-[[2-(naphthalen-1-ylmethyl)-3-sulfanylpropanoyl]amino]ethanesulfonate (PubChem CID 23701633) has the molecular formula C16H18NNaO4S2 and a molecular weight of 375.45 g/mol. Its IUPAC name is sodium 2-[[2-(naphthalen-1-ylmethyl)-3-sulfanylpropanoyl]amino]ethanesulfonate.

Molecular Properties

Compound Namesodium 2-[[2-(naphthalen-1-ylmethyl)-3-sulfanylpropanoyl]amino]ethanesulfonate
PubChem CID23701633
Molecular FormulaC16H18NNaO4S2
Molecular Weight375.45 g/mol
Exact Mass375.06
IUPAC Namesodium 2-[[2-(naphthalen-1-ylmethyl)-3-sulfanylpropanoyl]amino]ethanesulfonate
SMILESO=C(NCCS(=O)(=O)[O-])C(CS)Cc1cccc2ccccc12.[Na+]
InChIInChI=1S/C16H19NO4S2.Na/c18-16(17-8-9-23(19,20)21)14(11-22)10-13-6-3-5-12-4-1-2-7-15(12)13;/h1-7,14,22H,8-11H2,(H,17,18)(H,19,20,21);/q;+1/p-1
InChIKeyJEOSLWDBSFPEAL-UHFFFAOYSA-M
XLogP-1.41
TPSA86.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 5-1.41
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-(naphthalen-1-ylmethyl)-3-sulfanylpropanoyl]amino]ethanesulfonate?
The IUPAC name of sodium 2-[[2-(naphthalen-1-ylmethyl)-3-sulfanylpropanoyl]amino]ethanesulfonate (CID 23701633) is sodium 2-[[2-(naphthalen-1-ylmethyl)-3-sulfanylpropanoyl]amino]ethanesulfonate.
What is the SMILES notation for sodium 2-[[2-(naphthalen-1-ylmethyl)-3-sulfanylpropanoyl]amino]ethanesulfonate?
The canonical SMILES for sodium 2-[[2-(naphthalen-1-ylmethyl)-3-sulfanylpropanoyl]amino]ethanesulfonate is O=C(NCCS(=O)(=O)[O-])C(CS)Cc1cccc2ccccc12.[Na+].
What is the InChIKey of sodium 2-[[2-(naphthalen-1-ylmethyl)-3-sulfanylpropanoyl]amino]ethanesulfonate?
The InChIKey is JEOSLWDBSFPEAL-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H19NO4S2.Na/c18-16(17-8-9-23(19,20)21)14(11-22)10-13-6-3-5-12-4-1-2-7-15(12)13;/h1-7,14,22H,8-11H2,(H,17,18)(H,19,20,21);/q;+1/p-1.
What are the key properties of sodium 2-[[2-(naphthalen-1-ylmethyl)-3-sulfanylpropanoyl]amino]ethanesulfonate?
sodium 2-[[2-(naphthalen-1-ylmethyl)-3-sulfanylpropanoyl]amino]ethanesulfonate has a molecular weight of 375.45 g/mol, XLogP of -1.41, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[[2-(naphthalen-1-ylmethyl)-3-sulfanylpropanoyl]amino]ethanesulfonate is sourced from PubChem (CID 23701633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).