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

C11H16N2O4S — CID 54952544

IUPACmethyl 3-[(4-aminophenyl)methylsulfamoyl]propanoate
SMILESCOC(=O)CCS(=O)(=O)NCc1ccc(N)cc1
InChIInChI=1S/C11H16N2O4S/c1-17-11(14)6-7-18(15,16)13-8-9-2-4-10(12)5-3-9/h2-5,13H,6-8,12H2,1H3
InChIKeyBJZFZQVARZEOQJ-UHFFFAOYSA-N
MW272.33 g/mol
LogP0.25
Rot. Bonds6

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

methyl 3-[(4-aminophenyl)methylsulfamoyl]propanoate (PubChem CID 54952544) has the molecular formula C11H16N2O4S and a molecular weight of 272.33 g/mol. Its IUPAC name is methyl 3-[(4-aminophenyl)methylsulfamoyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(4-aminophenyl)methylsulfamoyl]propanoate
PubChem CID54952544
Molecular FormulaC11H16N2O4S
Molecular Weight272.33 g/mol
Exact Mass272.08
IUPAC Namemethyl 3-[(4-aminophenyl)methylsulfamoyl]propanoate
SMILESCOC(=O)CCS(=O)(=O)NCc1ccc(N)cc1
InChIInChI=1S/C11H16N2O4S/c1-17-11(14)6-7-18(15,16)13-8-9-2-4-10(12)5-3-9/h2-5,13H,6-8,12H2,1H3
InChIKeyBJZFZQVARZEOQJ-UHFFFAOYSA-N
XLogP0.25
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[[4-(hydroxymethyl)phenyl]methylsulfamoyl]propanoate
CID 107232004
methyl 4-[(4-bromophenyl)methylsulfamoyl]butanoate
CID 61457335
methyl 3-[(5-amino-2-chlorophenyl)sulfamoyl]propanoate
CID 54952491
methyl 2-(benzylsulfamoyl)acetate
CID 130159397
methyl 4-[[3-(hydroxymethyl)phenyl]methylsulfamoyl]butanoate
CID 63311717
4-[(4-methoxyphenyl)methylsulfamoyl]butanoic acid
CID 28513568
methyl 2-(4-aminophenyl)acetate;hydrochloride
CID 12918864
methyl 3-[(2-aminophenyl)sulfamoyl]propanoate
CID 54952280
ethyl 3-[(4-aminophenyl)sulfamoyl]propanoate
CID 54951727
4-[(3-methoxypropylsulfonylamino)methyl]benzoic acid
CID 63289850
methyl 3-[2-(2-phenylethoxy)ethylsulfamoyl]propanoate
CID 18779052
methyl 3-(3-hydroxybutylsulfamoyl)propanoate
CID 64912074

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-aminophenyl)methylsulfamoyl]propanoate?
The IUPAC name of methyl 3-[(4-aminophenyl)methylsulfamoyl]propanoate (CID 54952544) is methyl 3-[(4-aminophenyl)methylsulfamoyl]propanoate.
What is the SMILES notation for methyl 3-[(4-aminophenyl)methylsulfamoyl]propanoate?
The canonical SMILES for methyl 3-[(4-aminophenyl)methylsulfamoyl]propanoate is COC(=O)CCS(=O)(=O)NCc1ccc(N)cc1.
What is the InChIKey of methyl 3-[(4-aminophenyl)methylsulfamoyl]propanoate?
The InChIKey is BJZFZQVARZEOQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O4S/c1-17-11(14)6-7-18(15,16)13-8-9-2-4-10(12)5-3-9/h2-5,13H,6-8,12H2,1H3.
What are the key properties of methyl 3-[(4-aminophenyl)methylsulfamoyl]propanoate?
methyl 3-[(4-aminophenyl)methylsulfamoyl]propanoate has a molecular weight of 272.33 g/mol, XLogP of 0.25, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-aminophenyl)methylsulfamoyl]propanoate is sourced from PubChem (CID 54952544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).