methyl 2-[(4-aminophenyl)methyl-propylsulfamoyl]propanoate

C14H22N2O4S — CID 61458868

IUPACmethyl 2-[(4-aminophenyl)methyl-propylsulfamoyl]propanoate
SMILESCCCN(Cc1ccc(N)cc1)S(=O)(=O)C(C)C(=O)OC
InChIInChI=1S/C14H22N2O4S/c1-4-9-16(10-12-5-7-13(15)8-6-12)21(18,19)11(2)14(17)20-3/h5-8,11H,4,9-10,15H2,1-3H3
InChIKeyYAKHITXFRQLYDV-UHFFFAOYSA-N
MW314.41 g/mol
LogP1.37
Rot. Bonds7

About methyl 2-[(4-aminophenyl)methyl-propylsulfamoyl]propanoate

methyl 2-[(4-aminophenyl)methyl-propylsulfamoyl]propanoate (PubChem CID 61458868) has the molecular formula C14H22N2O4S and a molecular weight of 314.41 g/mol. Its IUPAC name is methyl 2-[(4-aminophenyl)methyl-propylsulfamoyl]propanoate.

Molecular Properties

Compound Namemethyl 2-[(4-aminophenyl)methyl-propylsulfamoyl]propanoate
PubChem CID61458868
Molecular FormulaC14H22N2O4S
Molecular Weight314.41 g/mol
Exact Mass314.13
IUPAC Namemethyl 2-[(4-aminophenyl)methyl-propylsulfamoyl]propanoate
SMILESCCCN(Cc1ccc(N)cc1)S(=O)(=O)C(C)C(=O)OC
InChIInChI=1S/C14H22N2O4S/c1-4-9-16(10-12-5-7-13(15)8-6-12)21(18,19)11(2)14(17)20-3/h5-8,11H,4,9-10,15H2,1-3H3
InChIKeyYAKHITXFRQLYDV-UHFFFAOYSA-N
XLogP1.37
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 51.37
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-aminophenyl)methyl-propylsulfamoyl]propanoate?
The IUPAC name of methyl 2-[(4-aminophenyl)methyl-propylsulfamoyl]propanoate (CID 61458868) is methyl 2-[(4-aminophenyl)methyl-propylsulfamoyl]propanoate.
What is the SMILES notation for methyl 2-[(4-aminophenyl)methyl-propylsulfamoyl]propanoate?
The canonical SMILES for methyl 2-[(4-aminophenyl)methyl-propylsulfamoyl]propanoate is CCCN(Cc1ccc(N)cc1)S(=O)(=O)C(C)C(=O)OC.
What is the InChIKey of methyl 2-[(4-aminophenyl)methyl-propylsulfamoyl]propanoate?
The InChIKey is YAKHITXFRQLYDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O4S/c1-4-9-16(10-12-5-7-13(15)8-6-12)21(18,19)11(2)14(17)20-3/h5-8,11H,4,9-10,15H2,1-3H3.
What are the key properties of methyl 2-[(4-aminophenyl)methyl-propylsulfamoyl]propanoate?
methyl 2-[(4-aminophenyl)methyl-propylsulfamoyl]propanoate has a molecular weight of 314.41 g/mol, XLogP of 1.37, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-aminophenyl)methyl-propylsulfamoyl]propanoate is sourced from PubChem (CID 61458868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).