ethyl 2-[(3-aminophenyl)methylsulfonylamino]acetate

C11H16N2O4S — CID 60812498

IUPACethyl 2-[(3-aminophenyl)methylsulfonylamino]acetate
SMILESCCOC(=O)CNS(=O)(=O)Cc1cccc(N)c1
InChIInChI=1S/C11H16N2O4S/c1-2-17-11(14)7-13-18(15,16)8-9-4-3-5-10(12)6-9/h3-6,13H,2,7-8,12H2,1H3
InChIKeyOMVAXNRYURBNRL-UHFFFAOYSA-N
MW272.33 g/mol
LogP0.25
Rot. Bonds6

About ethyl 2-[(3-aminophenyl)methylsulfonylamino]acetate

ethyl 2-[(3-aminophenyl)methylsulfonylamino]acetate (PubChem CID 60812498) has the molecular formula C11H16N2O4S and a molecular weight of 272.33 g/mol. Its IUPAC name is ethyl 2-[(3-aminophenyl)methylsulfonylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[(3-aminophenyl)methylsulfonylamino]acetate
PubChem CID60812498
Molecular FormulaC11H16N2O4S
Molecular Weight272.33 g/mol
Exact Mass272.08
IUPAC Nameethyl 2-[(3-aminophenyl)methylsulfonylamino]acetate
SMILESCCOC(=O)CNS(=O)(=O)Cc1cccc(N)c1
InChIInChI=1S/C11H16N2O4S/c1-2-17-11(14)7-13-18(15,16)8-9-4-3-5-10(12)6-9/h3-6,13H,2,7-8,12H2,1H3
InChIKeyOMVAXNRYURBNRL-UHFFFAOYSA-N
XLogP0.25
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[(3-aminophenyl)methylsulfonylamino]butanoate
CID 64576918
ethyl 2-[(3-carbamothioylphenyl)methylsulfonylamino]acetate
CID 61000145
2-[(3-aminophenyl)methylsulfonylamino]acetamide
CID 43255729
ethyl 2-[(3-aminophenyl)methylamino]acetate
CID 22569795
1-(3-aminophenyl)-N-(3-ethoxypropyl)methanesulfonamide
CID 43256176
ethyl 3-[(3-aminophenyl)methylamino]-3-oxopropanoate
CID 110480910
1-(3-aminophenyl)-N-prop-2-ynylmethanesulfonamide
CID 61111385
ethyl 4-(3-aminophenyl)butanoate
CID 66895353
2-[(3-aminophenyl)methylsulfonylamino]propanamide
CID 43545255
1-(3-aminophenyl)-N-[2-(dimethylamino)propyl]methanesulfonamide
CID 61126237
1-(3-aminophenyl)-N-[2-(diethylamino)ethyl]methanesulfonamide
CID 43255852
3-[(2-methoxy-2-oxoethyl)sulfamoylmethyl]benzoic acid
CID 43362438

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-aminophenyl)methylsulfonylamino]acetate?
The IUPAC name of ethyl 2-[(3-aminophenyl)methylsulfonylamino]acetate (CID 60812498) is ethyl 2-[(3-aminophenyl)methylsulfonylamino]acetate.
What is the SMILES notation for ethyl 2-[(3-aminophenyl)methylsulfonylamino]acetate?
The canonical SMILES for ethyl 2-[(3-aminophenyl)methylsulfonylamino]acetate is CCOC(=O)CNS(=O)(=O)Cc1cccc(N)c1.
What is the InChIKey of ethyl 2-[(3-aminophenyl)methylsulfonylamino]acetate?
The InChIKey is OMVAXNRYURBNRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O4S/c1-2-17-11(14)7-13-18(15,16)8-9-4-3-5-10(12)6-9/h3-6,13H,2,7-8,12H2,1H3.
What are the key properties of ethyl 2-[(3-aminophenyl)methylsulfonylamino]acetate?
ethyl 2-[(3-aminophenyl)methylsulfonylamino]acetate has a molecular weight of 272.33 g/mol, XLogP of 0.25, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-aminophenyl)methylsulfonylamino]acetate is sourced from PubChem (CID 60812498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).