2-[(2-phenylacetyl)amino]ethanesulfonic acid

C10H13NO4S — CID 2179693

IUPAC2-[(2-phenylacetyl)amino]ethanesulfonic acid
SMILESO=C(Cc1ccccc1)NCCS(=O)(=O)O
InChIInChI=1S/C10H13NO4S/c12-10(11-6-7-16(13,14)15)8-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,11,12)(H,13,14,15)
InChIKeyQUWZFULUMBECLL-UHFFFAOYSA-N
MW243.28 g/mol
LogP0.23
Rot. Bonds5

About 2-[(2-phenylacetyl)amino]ethanesulfonic acid

2-[(2-phenylacetyl)amino]ethanesulfonic acid (PubChem CID 2179693) has the molecular formula C10H13NO4S and a molecular weight of 243.28 g/mol. Its IUPAC name is 2-[(2-phenylacetyl)amino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[(2-phenylacetyl)amino]ethanesulfonic acid
PubChem CID2179693
Molecular FormulaC10H13NO4S
Molecular Weight243.28 g/mol
Exact Mass243.06
IUPAC Name2-[(2-phenylacetyl)amino]ethanesulfonic acid
SMILESO=C(Cc1ccccc1)NCCS(=O)(=O)O
InChIInChI=1S/C10H13NO4S/c12-10(11-6-7-16(13,14)15)8-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,11,12)(H,13,14,15)
InChIKeyQUWZFULUMBECLL-UHFFFAOYSA-N
XLogP0.23
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.28
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-phenylacetyl)amino]ethanesulfonic acid?
The IUPAC name of 2-[(2-phenylacetyl)amino]ethanesulfonic acid (CID 2179693) is 2-[(2-phenylacetyl)amino]ethanesulfonic acid.
What is the SMILES notation for 2-[(2-phenylacetyl)amino]ethanesulfonic acid?
The canonical SMILES for 2-[(2-phenylacetyl)amino]ethanesulfonic acid is O=C(Cc1ccccc1)NCCS(=O)(=O)O.
What is the InChIKey of 2-[(2-phenylacetyl)amino]ethanesulfonic acid?
The InChIKey is QUWZFULUMBECLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO4S/c12-10(11-6-7-16(13,14)15)8-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,11,12)(H,13,14,15).
What are the key properties of 2-[(2-phenylacetyl)amino]ethanesulfonic acid?
2-[(2-phenylacetyl)amino]ethanesulfonic acid has a molecular weight of 243.28 g/mol, XLogP of 0.23, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-phenylacetyl)amino]ethanesulfonic acid is sourced from PubChem (CID 2179693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).