ethyl 2-[1-(3-aminophenyl)ethylsulfamoyl]acetate

C12H18N2O4S — CID 61456809

IUPACethyl 2-[1-(3-aminophenyl)ethylsulfamoyl]acetate
SMILESCCOC(=O)CS(=O)(=O)NC(C)c1cccc(N)c1
InChIInChI=1S/C12H18N2O4S/c1-3-18-12(15)8-19(16,17)14-9(2)10-5-4-6-11(13)7-10/h4-7,9,14H,3,8,13H2,1-2H3
InChIKeyJRJTZHUJLQLIDJ-UHFFFAOYSA-N
MW286.35 g/mol
LogP0.81
Rot. Bonds6

About ethyl 2-[1-(3-aminophenyl)ethylsulfamoyl]acetate

ethyl 2-[1-(3-aminophenyl)ethylsulfamoyl]acetate (PubChem CID 61456809) has the molecular formula C12H18N2O4S and a molecular weight of 286.35 g/mol. Its IUPAC name is ethyl 2-[1-(3-aminophenyl)ethylsulfamoyl]acetate.

Molecular Properties

Compound Nameethyl 2-[1-(3-aminophenyl)ethylsulfamoyl]acetate
PubChem CID61456809
Molecular FormulaC12H18N2O4S
Molecular Weight286.35 g/mol
Exact Mass286.10
IUPAC Nameethyl 2-[1-(3-aminophenyl)ethylsulfamoyl]acetate
SMILESCCOC(=O)CS(=O)(=O)NC(C)c1cccc(N)c1
InChIInChI=1S/C12H18N2O4S/c1-3-18-12(15)8-19(16,17)14-9(2)10-5-4-6-11(13)7-10/h4-7,9,14H,3,8,13H2,1-2H3
InChIKeyJRJTZHUJLQLIDJ-UHFFFAOYSA-N
XLogP0.81
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 50.81
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

methyl 2-[1-(3-aminophenyl)ethylsulfamoyl]acetate
CID 61359928
propan-2-yl N-[1-(3-aminophenyl)ethylsulfamoyl]carbamate
CID 114461545
1-amino-3-[1-(dimethylsulfamoylamino)ethyl]benzene
CID 43297979
2-[[(1S)-1-(3-bromophenyl)ethyl]sulfamoyl]acetic acid
CID 81371672
ethyl 2-[(3-aminophenyl)methylsulfonylamino]acetate
CID 60812498
ethyl 3-hydroxy-4-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]butanoate
CID 103258076
ethyl 2-[[(1S)-1-(3-bromophenyl)ethyl]amino]acetate
CID 81382026
N-[(1R)-1-(3-methoxyphenyl)ethyl]ethanesulfonamide
CID 74229134
ethyl 2-[[2-(1-hydroxyethyl)phenyl]sulfamoyl]acetate
CID 61457351
2-[(2-ethoxy-2-oxoethyl)sulfonylamino]-3-phenylpropanoic acid
CID 61457000
ethyl 2-(3-oxopentan-2-ylsulfamoyl)acetate
CID 64993843
methyl 2-[1-(2-aminophenyl)ethylsulfamoyl]acetate
CID 54952516

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-(3-aminophenyl)ethylsulfamoyl]acetate?
The IUPAC name of ethyl 2-[1-(3-aminophenyl)ethylsulfamoyl]acetate (CID 61456809) is ethyl 2-[1-(3-aminophenyl)ethylsulfamoyl]acetate.
What is the SMILES notation for ethyl 2-[1-(3-aminophenyl)ethylsulfamoyl]acetate?
The canonical SMILES for ethyl 2-[1-(3-aminophenyl)ethylsulfamoyl]acetate is CCOC(=O)CS(=O)(=O)NC(C)c1cccc(N)c1.
What is the InChIKey of ethyl 2-[1-(3-aminophenyl)ethylsulfamoyl]acetate?
The InChIKey is JRJTZHUJLQLIDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4S/c1-3-18-12(15)8-19(16,17)14-9(2)10-5-4-6-11(13)7-10/h4-7,9,14H,3,8,13H2,1-2H3.
What are the key properties of ethyl 2-[1-(3-aminophenyl)ethylsulfamoyl]acetate?
ethyl 2-[1-(3-aminophenyl)ethylsulfamoyl]acetate has a molecular weight of 286.35 g/mol, XLogP of 0.81, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-(3-aminophenyl)ethylsulfamoyl]acetate is sourced from PubChem (CID 61456809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).