methyl 4-[(3-aminophenyl)methyl-methylsulfamoyl]butanoate

C13H20N2O4S — CID 61457700

IUPACmethyl 4-[(3-aminophenyl)methyl-methylsulfamoyl]butanoate
SMILESCOC(=O)CCCS(=O)(=O)N(C)Cc1cccc(N)c1
InChIInChI=1S/C13H20N2O4S/c1-15(10-11-5-3-6-12(14)9-11)20(17,18)8-4-7-13(16)19-2/h3,5-6,9H,4,7-8,10,14H2,1-2H3
InChIKeyUCBCSQWXTKKISD-UHFFFAOYSA-N
MW300.38 g/mol
LogP0.98
Rot. Bonds7

About methyl 4-[(3-aminophenyl)methyl-methylsulfamoyl]butanoate

methyl 4-[(3-aminophenyl)methyl-methylsulfamoyl]butanoate (PubChem CID 61457700) has the molecular formula C13H20N2O4S and a molecular weight of 300.38 g/mol. Its IUPAC name is methyl 4-[(3-aminophenyl)methyl-methylsulfamoyl]butanoate.

Molecular Properties

Compound Namemethyl 4-[(3-aminophenyl)methyl-methylsulfamoyl]butanoate
PubChem CID61457700
Molecular FormulaC13H20N2O4S
Molecular Weight300.38 g/mol
Exact Mass300.11
IUPAC Namemethyl 4-[(3-aminophenyl)methyl-methylsulfamoyl]butanoate
SMILESCOC(=O)CCCS(=O)(=O)N(C)Cc1cccc(N)c1
InChIInChI=1S/C13H20N2O4S/c1-15(10-11-5-3-6-12(14)9-11)20(17,18)8-4-7-13(16)19-2/h3,5-6,9H,4,7-8,10,14H2,1-2H3
InChIKeyUCBCSQWXTKKISD-UHFFFAOYSA-N
XLogP0.98
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 50.98
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 3-[(3-aminophenyl)methyl-methylsulfamoyl]propanoate
CID 61458585
methyl 4-[(2-fluorophenyl)methyl-methylsulfamoyl]butanoate
CID 61460454
methyl 4-[2-(3-aminophenyl)acetyl]oxybutanoate
CID 62498068
1-amino-3-[[methyl(methylsulfamoyl)amino]methyl]benzene
CID 114804340
1-(3-aminophenyl)-N-benzyl-N-methylmethanesulfonamide
CID 43256235
methyl 2-[(3-aminophenyl)methylsulfonyl-propylamino]acetate
CID 61107386
methyl 4-[methyl(2-pyridin-4-ylethyl)sulfamoyl]butanoate
CID 61460661
(3-methoxy-3-oxopropyl) 3-(3-aminophenyl)propanoate
CID 80701078
methyl 3-[methyl(2-phenylethylsulfonyl)amino]propanoate
CID 54942207
3-[(3-bromophenyl)methyl-methylsulfamoyl]propanoic acid
CID 61041127
methyl 2-[(3-aminophenyl)-methylsulfamoyl]acetate
CID 54951895
2-amino-N-[(3-methoxyphenyl)methyl]-N-methylethanesulfonamide
CID 39359758

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3-aminophenyl)methyl-methylsulfamoyl]butanoate?
The IUPAC name of methyl 4-[(3-aminophenyl)methyl-methylsulfamoyl]butanoate (CID 61457700) is methyl 4-[(3-aminophenyl)methyl-methylsulfamoyl]butanoate.
What is the SMILES notation for methyl 4-[(3-aminophenyl)methyl-methylsulfamoyl]butanoate?
The canonical SMILES for methyl 4-[(3-aminophenyl)methyl-methylsulfamoyl]butanoate is COC(=O)CCCS(=O)(=O)N(C)Cc1cccc(N)c1.
What is the InChIKey of methyl 4-[(3-aminophenyl)methyl-methylsulfamoyl]butanoate?
The InChIKey is UCBCSQWXTKKISD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4S/c1-15(10-11-5-3-6-12(14)9-11)20(17,18)8-4-7-13(16)19-2/h3,5-6,9H,4,7-8,10,14H2,1-2H3.
What are the key properties of methyl 4-[(3-aminophenyl)methyl-methylsulfamoyl]butanoate?
methyl 4-[(3-aminophenyl)methyl-methylsulfamoyl]butanoate has a molecular weight of 300.38 g/mol, XLogP of 0.98, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3-aminophenyl)methyl-methylsulfamoyl]butanoate is sourced from PubChem (CID 61457700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).