benzenesulfonyl 2-amino-2-phenylacetate

C14H13NO4S — CID 88833144

IUPACbenzenesulfonyl 2-amino-2-phenylacetate
SMILESNC(C(=O)OS(=O)(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C14H13NO4S/c15-13(11-7-3-1-4-8-11)14(16)19-20(17,18)12-9-5-2-6-10-12/h1-10,13H,15H2
InChIKeyDAUBWGJTLQPRHS-UHFFFAOYSA-N
MW291.33 g/mol
LogP1.62
Rot. Bonds4

About benzenesulfonyl 2-amino-2-phenylacetate

benzenesulfonyl 2-amino-2-phenylacetate (PubChem CID 88833144) has the molecular formula C14H13NO4S and a molecular weight of 291.33 g/mol. Its IUPAC name is benzenesulfonyl 2-amino-2-phenylacetate.

Molecular Properties

Compound Namebenzenesulfonyl 2-amino-2-phenylacetate
PubChem CID88833144
Molecular FormulaC14H13NO4S
Molecular Weight291.33 g/mol
Exact Mass291.06
IUPAC Namebenzenesulfonyl 2-amino-2-phenylacetate
SMILESNC(C(=O)OS(=O)(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C14H13NO4S/c15-13(11-7-3-1-4-8-11)14(16)19-20(17,18)12-9-5-2-6-10-12/h1-10,13H,15H2
InChIKeyDAUBWGJTLQPRHS-UHFFFAOYSA-N
XLogP1.62
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

CID 172809734
CID 172809734
CID 87966251
CID 87966251
2-amino-2-phenylacetic acid;carbamic acid
CID 159174170
2-amino-2-phenylacetic acid;benzene
CID 18446848
(2R)-2-amino-2-((1,2,3,4,5,6-13C6)cyclohexatrienyl)acetic acid
CID 71309299
ethyl 2-amino-2-[4-(benzenesulfonyl)phenyl]acetate
CID 3334065
benzenesulfonyl (2S)-2-amino-3-(cyclopropylmethylamino)propanoate
CID 23381001
ethyl (2R)-2-amino-2-phenylacetate
CID 6922658
ethyl 2-amino-2-phenylacetate chloride
CID 3083657
(carbamoylamino) benzenesulfonate;hydrate
CID 174585607
CID 172719968
CID 172719968
(E)-3-amino-2-(benzenesulfonyl)-1,3-diphenylprop-1-en-1-ol
CID 10316777

Frequently Asked Questions

What is the IUPAC name of benzenesulfonyl 2-amino-2-phenylacetate?
The IUPAC name of benzenesulfonyl 2-amino-2-phenylacetate (CID 88833144) is benzenesulfonyl 2-amino-2-phenylacetate.
What is the SMILES notation for benzenesulfonyl 2-amino-2-phenylacetate?
The canonical SMILES for benzenesulfonyl 2-amino-2-phenylacetate is NC(C(=O)OS(=O)(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of benzenesulfonyl 2-amino-2-phenylacetate?
The InChIKey is DAUBWGJTLQPRHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO4S/c15-13(11-7-3-1-4-8-11)14(16)19-20(17,18)12-9-5-2-6-10-12/h1-10,13H,15H2.
What are the key properties of benzenesulfonyl 2-amino-2-phenylacetate?
benzenesulfonyl 2-amino-2-phenylacetate has a molecular weight of 291.33 g/mol, XLogP of 1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzenesulfonyl 2-amino-2-phenylacetate is sourced from PubChem (CID 88833144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).