2-[(2-phenylacetyl)amino]ethanesulfonate

C10H12NO4S- — CID 2179692

IUPAC2-[(2-phenylacetyl)amino]ethanesulfonate
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)/p-1
InChIKeyQUWZFULUMBECLL-UHFFFAOYSA-M
MW242.28 g/mol
LogP-0.11
Rot. Bonds5

About 2-[(2-phenylacetyl)amino]ethanesulfonate

2-[(2-phenylacetyl)amino]ethanesulfonate (PubChem CID 2179692) has the molecular formula C10H12NO4S- and a molecular weight of 242.28 g/mol. Its IUPAC name is 2-[(2-phenylacetyl)amino]ethanesulfonate.

Molecular Properties

Compound Name2-[(2-phenylacetyl)amino]ethanesulfonate
PubChem CID2179692
Molecular FormulaC10H12NO4S-
Molecular Weight242.28 g/mol
Exact Mass242.05
IUPAC Name2-[(2-phenylacetyl)amino]ethanesulfonate
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)/p-1
InChIKeyQUWZFULUMBECLL-UHFFFAOYSA-M
XLogP-0.11
TPSA86.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 5-0.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[(2R)-2-benzyl-3-sulfanylpropanoyl]amino]ethanesulfonate
CID 91928799
2-phenyl-N-[[(2-phenylacetyl)amino]methyl]acetamide
CID 13210427
N-[2-(4-methylpiperazin-1-yl)sulfonylethyl]-2-phenylacetamide
CID 110345252
benzene;molecular hydrogen;2-phenyl-N-propylacetamide
CID 144955399
3-[3-[(2-phenylacetyl)amino]propanoylamino]propanoic acid
CID 119177045
2-[4-(dimethylsulfamoyl)phenyl]-N-(2-phenylethyl)acetamide
CID 110674498
bicyclo[2.2.0]hexa-1,3,5-triene;2-phenyl-N-propylacetamide
CID 175085430
N-[2-(benzylsulfamoyl)ethyl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 55726450
N-[2-(3-methylmorpholin-4-yl)sulfonylethyl]-2-phenylacetamide
CID 110345614
N-[2-(4-hydroxyphenyl)ethyl]-2-phenylacetamide
CID 11857553
N-(3-anilinopropyl)-2-phenylacetamide
CID 102467435
N-[2-[(2-methoxyacetyl)amino]ethyl]-2-phenylacetamide
CID 108540002

Frequently Asked Questions

What is the IUPAC name of 2-[(2-phenylacetyl)amino]ethanesulfonate?
The IUPAC name of 2-[(2-phenylacetyl)amino]ethanesulfonate (CID 2179692) is 2-[(2-phenylacetyl)amino]ethanesulfonate.
What is the SMILES notation for 2-[(2-phenylacetyl)amino]ethanesulfonate?
The canonical SMILES for 2-[(2-phenylacetyl)amino]ethanesulfonate is O=C(Cc1ccccc1)NCCS(=O)(=O)[O-].
What is the InChIKey of 2-[(2-phenylacetyl)amino]ethanesulfonate?
The InChIKey is QUWZFULUMBECLL-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 2-[(2-phenylacetyl)amino]ethanesulfonate?
2-[(2-phenylacetyl)amino]ethanesulfonate has a molecular weight of 242.28 g/mol, XLogP of -0.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-phenylacetyl)amino]ethanesulfonate is sourced from PubChem (CID 2179692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).