methyl 3-[(3-aminophenyl)methyl-methylsulfamoyl]propanoate

C12H18N2O4S — CID 61458585

IUPACmethyl 3-[(3-aminophenyl)methyl-methylsulfamoyl]propanoate
SMILESCOC(=O)CCS(=O)(=O)N(C)Cc1cccc(N)c1
InChIInChI=1S/C12H18N2O4S/c1-14(9-10-4-3-5-11(13)8-10)19(16,17)7-6-12(15)18-2/h3-5,8H,6-7,9,13H2,1-2H3
InChIKeyWINBIEPEYOCSFI-UHFFFAOYSA-N
MW286.35 g/mol
LogP0.59
Rot. Bonds6

About methyl 3-[(3-aminophenyl)methyl-methylsulfamoyl]propanoate

methyl 3-[(3-aminophenyl)methyl-methylsulfamoyl]propanoate (PubChem CID 61458585) has the molecular formula C12H18N2O4S and a molecular weight of 286.35 g/mol. Its IUPAC name is methyl 3-[(3-aminophenyl)methyl-methylsulfamoyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(3-aminophenyl)methyl-methylsulfamoyl]propanoate
PubChem CID61458585
Molecular FormulaC12H18N2O4S
Molecular Weight286.35 g/mol
Exact Mass286.10
IUPAC Namemethyl 3-[(3-aminophenyl)methyl-methylsulfamoyl]propanoate
SMILESCOC(=O)CCS(=O)(=O)N(C)Cc1cccc(N)c1
InChIInChI=1S/C12H18N2O4S/c1-14(9-10-4-3-5-11(13)8-10)19(16,17)7-6-12(15)18-2/h3-5,8H,6-7,9,13H2,1-2H3
InChIKeyWINBIEPEYOCSFI-UHFFFAOYSA-N
XLogP0.59
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 50.59
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 4-[(3-aminophenyl)methyl-methylsulfamoyl]butanoate
CID 61457700
1-amino-3-[[methyl(methylsulfamoyl)amino]methyl]benzene
CID 114804340
1-(3-aminophenyl)-N-benzyl-N-methylmethanesulfonamide
CID 43256235
3-[(3-bromophenyl)methyl-methylsulfamoyl]propanoic acid
CID 61041127
methyl 2-[(3-aminophenyl)methylsulfonyl-propylamino]acetate
CID 61107386
(3-methoxy-3-oxopropyl) 3-(3-aminophenyl)propanoate
CID 80701078
methyl 3-[methyl(2-phenylethylsulfonyl)amino]propanoate
CID 54942207
methyl 4-[2-(3-aminophenyl)acetyl]oxybutanoate
CID 62498068
methyl 2-[(3-aminophenyl)-methylsulfamoyl]acetate
CID 54951895
2-amino-N-[(3-methoxyphenyl)methyl]-N-methylethanesulfonamide
CID 39359758
methyl N-[(3-aminophenyl)methyl-ethylsulfamoyl]carbamate
CID 114461560
3-[(3-aminophenyl)methyl-methylamino]-N-methylpropanamide
CID 62325164

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3-aminophenyl)methyl-methylsulfamoyl]propanoate?
The IUPAC name of methyl 3-[(3-aminophenyl)methyl-methylsulfamoyl]propanoate (CID 61458585) is methyl 3-[(3-aminophenyl)methyl-methylsulfamoyl]propanoate.
What is the SMILES notation for methyl 3-[(3-aminophenyl)methyl-methylsulfamoyl]propanoate?
The canonical SMILES for methyl 3-[(3-aminophenyl)methyl-methylsulfamoyl]propanoate is COC(=O)CCS(=O)(=O)N(C)Cc1cccc(N)c1.
What is the InChIKey of methyl 3-[(3-aminophenyl)methyl-methylsulfamoyl]propanoate?
The InChIKey is WINBIEPEYOCSFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4S/c1-14(9-10-4-3-5-11(13)8-10)19(16,17)7-6-12(15)18-2/h3-5,8H,6-7,9,13H2,1-2H3.
What are the key properties of methyl 3-[(3-aminophenyl)methyl-methylsulfamoyl]propanoate?
methyl 3-[(3-aminophenyl)methyl-methylsulfamoyl]propanoate has a molecular weight of 286.35 g/mol, XLogP of 0.59, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3-aminophenyl)methyl-methylsulfamoyl]propanoate is sourced from PubChem (CID 61458585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).