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

C11H16N2O4S — CID 61359928

IUPACmethyl 2-[1-(3-aminophenyl)ethylsulfamoyl]acetate
SMILESCOC(=O)CS(=O)(=O)NC(C)c1cccc(N)c1
InChIInChI=1S/C11H16N2O4S/c1-8(9-4-3-5-10(12)6-9)13-18(15,16)7-11(14)17-2/h3-6,8,13H,7,12H2,1-2H3
InChIKeyYIHWILMAENZZKW-UHFFFAOYSA-N
MW272.33 g/mol
LogP0.42
Rot. Bonds5

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

methyl 2-[1-(3-aminophenyl)ethylsulfamoyl]acetate (PubChem CID 61359928) has the molecular formula C11H16N2O4S and a molecular weight of 272.33 g/mol. Its IUPAC name is methyl 2-[1-(3-aminophenyl)ethylsulfamoyl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-(3-aminophenyl)ethylsulfamoyl]acetate
PubChem CID61359928
Molecular FormulaC11H16N2O4S
Molecular Weight272.33 g/mol
Exact Mass272.08
IUPAC Namemethyl 2-[1-(3-aminophenyl)ethylsulfamoyl]acetate
SMILESCOC(=O)CS(=O)(=O)NC(C)c1cccc(N)c1
InChIInChI=1S/C11H16N2O4S/c1-8(9-4-3-5-10(12)6-9)13-18(15,16)7-11(14)17-2/h3-6,8,13H,7,12H2,1-2H3
InChIKeyYIHWILMAENZZKW-UHFFFAOYSA-N
XLogP0.42
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 50.42
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 2-[1-(3-aminophenyl)ethylsulfamoyl]acetate
CID 61456809
methyl 2-[1-(2-aminophenyl)ethylsulfamoyl]acetate
CID 54952516
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
N-[(1R)-1-(3-methoxyphenyl)ethyl]ethanesulfonamide
CID 74229134
3-[[(1R)-1-(3-bromophenyl)ethyl]sulfamoyl]propanoic acid
CID 81371671
N-[1-(3-aminophenyl)ethyl]-3,5-difluorobenzenesulfonamide
CID 43593641
methyl 3-[(3-aminophenyl)-(3-methoxy-3-oxopropyl)sulfanylmethyl]sulfanylpropanoate
CID 10020338
methyl 2-[2-(3-aminophenyl)-2-hydroxyethyl]sulfanylacetate
CID 62268827
methyl 2-[(3-aminophenyl)-methylsulfamoyl]acetate
CID 54951895
methyl N-[1-(3-aminophenyl)ethyl-methylsulfamoyl]carbamate
CID 114461600

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(3-aminophenyl)ethylsulfamoyl]acetate?
The IUPAC name of methyl 2-[1-(3-aminophenyl)ethylsulfamoyl]acetate (CID 61359928) is methyl 2-[1-(3-aminophenyl)ethylsulfamoyl]acetate.
What is the SMILES notation for methyl 2-[1-(3-aminophenyl)ethylsulfamoyl]acetate?
The canonical SMILES for methyl 2-[1-(3-aminophenyl)ethylsulfamoyl]acetate is COC(=O)CS(=O)(=O)NC(C)c1cccc(N)c1.
What is the InChIKey of methyl 2-[1-(3-aminophenyl)ethylsulfamoyl]acetate?
The InChIKey is YIHWILMAENZZKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O4S/c1-8(9-4-3-5-10(12)6-9)13-18(15,16)7-11(14)17-2/h3-6,8,13H,7,12H2,1-2H3.
What are the key properties of methyl 2-[1-(3-aminophenyl)ethylsulfamoyl]acetate?
methyl 2-[1-(3-aminophenyl)ethylsulfamoyl]acetate has a molecular weight of 272.33 g/mol, XLogP of 0.42, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(3-aminophenyl)ethylsulfamoyl]acetate is sourced from PubChem (CID 61359928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).