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

C16H16NNaO4S2 — CID 23680512

IUPACsodium 3-[(2-benzyl-3-sulfanylpropanoyl)amino]benzenesulfonate
SMILESO=C(Nc1cccc(S(=O)(=O)[O-])c1)C(CS)Cc1ccccc1.[Na+]
InChIInChI=1S/C16H17NO4S2.Na/c18-16(13(11-22)9-12-5-2-1-3-6-12)17-14-7-4-8-15(10-14)23(19,20)21;/h1-8,10,13,22H,9,11H2,(H,17,18)(H,19,20,21);/q;+1/p-1
InChIKeyPKROUAQDIXODFK-UHFFFAOYSA-M
MW373.43 g/mol
LogP-0.68
Rot. Bonds6

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

sodium 3-[(2-benzyl-3-sulfanylpropanoyl)amino]benzenesulfonate (PubChem CID 23680512) has the molecular formula C16H16NNaO4S2 and a molecular weight of 373.43 g/mol. Its IUPAC name is sodium 3-[(2-benzyl-3-sulfanylpropanoyl)amino]benzenesulfonate.

Molecular Properties

Compound Namesodium 3-[(2-benzyl-3-sulfanylpropanoyl)amino]benzenesulfonate
PubChem CID23680512
Molecular FormulaC16H16NNaO4S2
Molecular Weight373.43 g/mol
Exact Mass373.04
IUPAC Namesodium 3-[(2-benzyl-3-sulfanylpropanoyl)amino]benzenesulfonate
SMILESO=C(Nc1cccc(S(=O)(=O)[O-])c1)C(CS)Cc1ccccc1.[Na+]
InChIInChI=1S/C16H17NO4S2.Na/c18-16(13(11-22)9-12-5-2-1-3-6-12)17-14-7-4-8-15(10-14)23(19,20)21;/h1-8,10,13,22H,9,11H2,(H,17,18)(H,19,20,21);/q;+1/p-1
InChIKeyPKROUAQDIXODFK-UHFFFAOYSA-M
XLogP-0.68
TPSA86.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 5-0.68
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 3-[(2-benzyl-3-sulfanylpropanoyl)amino]benzenesulfonate?
The IUPAC name of sodium 3-[(2-benzyl-3-sulfanylpropanoyl)amino]benzenesulfonate (CID 23680512) is sodium 3-[(2-benzyl-3-sulfanylpropanoyl)amino]benzenesulfonate.
What is the SMILES notation for sodium 3-[(2-benzyl-3-sulfanylpropanoyl)amino]benzenesulfonate?
The canonical SMILES for sodium 3-[(2-benzyl-3-sulfanylpropanoyl)amino]benzenesulfonate is O=C(Nc1cccc(S(=O)(=O)[O-])c1)C(CS)Cc1ccccc1.[Na+].
What is the InChIKey of sodium 3-[(2-benzyl-3-sulfanylpropanoyl)amino]benzenesulfonate?
The InChIKey is PKROUAQDIXODFK-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H17NO4S2.Na/c18-16(13(11-22)9-12-5-2-1-3-6-12)17-14-7-4-8-15(10-14)23(19,20)21;/h1-8,10,13,22H,9,11H2,(H,17,18)(H,19,20,21);/q;+1/p-1.
What are the key properties of sodium 3-[(2-benzyl-3-sulfanylpropanoyl)amino]benzenesulfonate?
sodium 3-[(2-benzyl-3-sulfanylpropanoyl)amino]benzenesulfonate has a molecular weight of 373.43 g/mol, XLogP of -0.68, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-[(2-benzyl-3-sulfanylpropanoyl)amino]benzenesulfonate is sourced from PubChem (CID 23680512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).