methyl 2-[(3-aminophenyl)-methylsulfamoyl]acetate

C10H14N2O4S — CID 54951895

IUPACmethyl 2-[(3-aminophenyl)-methylsulfamoyl]acetate
SMILESCOC(=O)CS(=O)(=O)N(C)c1cccc(N)c1
InChIInChI=1S/C10H14N2O4S/c1-12(9-5-3-4-8(11)6-9)17(14,15)7-10(13)16-2/h3-6H,7,11H2,1-2H3
InChIKeyGPYSBHLJDDJNKH-UHFFFAOYSA-N
MW258.30 g/mol
LogP0.21
Rot. Bonds4

About methyl 2-[(3-aminophenyl)-methylsulfamoyl]acetate

methyl 2-[(3-aminophenyl)-methylsulfamoyl]acetate (PubChem CID 54951895) has the molecular formula C10H14N2O4S and a molecular weight of 258.30 g/mol. Its IUPAC name is methyl 2-[(3-aminophenyl)-methylsulfamoyl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3-aminophenyl)-methylsulfamoyl]acetate
PubChem CID54951895
Molecular FormulaC10H14N2O4S
Molecular Weight258.30 g/mol
Exact Mass258.07
IUPAC Namemethyl 2-[(3-aminophenyl)-methylsulfamoyl]acetate
SMILESCOC(=O)CS(=O)(=O)N(C)c1cccc(N)c1
InChIInChI=1S/C10H14N2O4S/c1-12(9-5-3-4-8(11)6-9)17(14,15)7-10(13)16-2/h3-6H,7,11H2,1-2H3
InChIKeyGPYSBHLJDDJNKH-UHFFFAOYSA-N
XLogP0.21
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.30
LogP ≤ 50.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(N-acetyl-3-aminoanilino)acetate
CID 68837946
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methyl 2-[(5-amino-2-chlorophenyl)methyl-methylsulfamoyl]acetate
CID 61456989
methyl 3-[(3-aminophenyl)methyl-methylsulfamoyl]propanoate
CID 61458585
methyl 4-[(3-aminophenyl)methyl-methylsulfamoyl]butanoate
CID 61457700
methyl 2-[1-(3-aminophenyl)ethylsulfamoyl]acetate
CID 61359928
3-N-methyl-3-N-[methyl(propan-2-yl)sulfamoyl]benzene-1,3-diamine
CID 54947671
methyl 4-[(3-cyanophenyl)-methylsulfamoyl]butanoate
CID 62980861
2-[methyl(phenyl)sulfamoyl]acetic acid
CID 28773465
methyl 2-[(3-aminophenyl)methylsulfonyl-propylamino]acetate
CID 61107386
3-N-[4-(3-amino-N-methylanilino)phenyl]-3-N-methylbenzene-1,3-diamine
CID 70215054
N-(3-aminophenyl)-N-ethyl-2-methoxyethanesulfonamide
CID 55174195

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-aminophenyl)-methylsulfamoyl]acetate?
The IUPAC name of methyl 2-[(3-aminophenyl)-methylsulfamoyl]acetate (CID 54951895) is methyl 2-[(3-aminophenyl)-methylsulfamoyl]acetate.
What is the SMILES notation for methyl 2-[(3-aminophenyl)-methylsulfamoyl]acetate?
The canonical SMILES for methyl 2-[(3-aminophenyl)-methylsulfamoyl]acetate is COC(=O)CS(=O)(=O)N(C)c1cccc(N)c1.
What is the InChIKey of methyl 2-[(3-aminophenyl)-methylsulfamoyl]acetate?
The InChIKey is GPYSBHLJDDJNKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O4S/c1-12(9-5-3-4-8(11)6-9)17(14,15)7-10(13)16-2/h3-6H,7,11H2,1-2H3.
What are the key properties of methyl 2-[(3-aminophenyl)-methylsulfamoyl]acetate?
methyl 2-[(3-aminophenyl)-methylsulfamoyl]acetate has a molecular weight of 258.30 g/mol, XLogP of 0.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-aminophenyl)-methylsulfamoyl]acetate is sourced from PubChem (CID 54951895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).