methyl 3-[3-aminopropyl(benzyl)sulfamoyl]propanoate

C14H22N2O4S — CID 107366691

IUPACmethyl 3-[3-aminopropyl(benzyl)sulfamoyl]propanoate
SMILESCOC(=O)CCS(=O)(=O)N(CCCN)Cc1ccccc1
InChIInChI=1S/C14H22N2O4S/c1-20-14(17)8-11-21(18,19)16(10-5-9-15)12-13-6-3-2-4-7-13/h2-4,6-7H,5,8-12,15H2,1H3
InChIKeyDERDQUHZZXTNEG-UHFFFAOYSA-N
MW314.41 g/mol
LogP0.73
Rot. Bonds9

About methyl 3-[3-aminopropyl(benzyl)sulfamoyl]propanoate

methyl 3-[3-aminopropyl(benzyl)sulfamoyl]propanoate (PubChem CID 107366691) has the molecular formula C14H22N2O4S and a molecular weight of 314.41 g/mol. Its IUPAC name is methyl 3-[3-aminopropyl(benzyl)sulfamoyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[3-aminopropyl(benzyl)sulfamoyl]propanoate
PubChem CID107366691
Molecular FormulaC14H22N2O4S
Molecular Weight314.41 g/mol
Exact Mass314.13
IUPAC Namemethyl 3-[3-aminopropyl(benzyl)sulfamoyl]propanoate
SMILESCOC(=O)CCS(=O)(=O)N(CCCN)Cc1ccccc1
InChIInChI=1S/C14H22N2O4S/c1-20-14(17)8-11-21(18,19)16(10-5-9-15)12-13-6-3-2-4-7-13/h2-4,6-7H,5,8-12,15H2,1H3
InChIKeyDERDQUHZZXTNEG-UHFFFAOYSA-N
XLogP0.73
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3-[3-aminopropyl(benzyl)sulfamoyl]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(3-aminopropyl)-N-benzyl-2-methoxyethanesulfonamide;hydrochloride
CID 120664287
methyl 4-aminobutanoate;methyl 4-(dibenzylamino)butanoate
CID 164962319
3-[benzyl(propyl)sulfamoyl]propanoic acid
CID 43362028
ethyl N-[3-aminopropyl(benzyl)sulfamoyl]carbamate
CID 107366642
4-[benzyl(propyl)sulfamoyl]butanoic acid
CID 43173076
N-(3-aminopropyl)-1-phenyl-N-propylmethanesulfonamide
CID 43136946
N-(3-aminopropyl)-N-(2-methoxyethyl)-1-phenylmethanesulfonamide
CID 63287056
N-(3-aminopropyl)-N-benzyl-2-methoxybenzenesulfonamide
CID 120664143
methyl 2-[3-aminopropyl(benzyl)sulfamoyl]-6-fluorobenzoate
CID 120664186
N-(2-aminoethyl)-N-benzyl-2-ethoxyethanesulfonamide;hydrochloride
CID 120584154
methyl 3-[benzyl-(4-methoxyphenyl)sulfonylamino]propanoate
CID 22907062
N-(3-aminopropyl)-N-benzyl-1,1-difluoromethanesulfonamide
CID 107366466

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-aminopropyl(benzyl)sulfamoyl]propanoate?
The IUPAC name of methyl 3-[3-aminopropyl(benzyl)sulfamoyl]propanoate (CID 107366691) is methyl 3-[3-aminopropyl(benzyl)sulfamoyl]propanoate.
What is the SMILES notation for methyl 3-[3-aminopropyl(benzyl)sulfamoyl]propanoate?
The canonical SMILES for methyl 3-[3-aminopropyl(benzyl)sulfamoyl]propanoate is COC(=O)CCS(=O)(=O)N(CCCN)Cc1ccccc1.
What is the InChIKey of methyl 3-[3-aminopropyl(benzyl)sulfamoyl]propanoate?
The InChIKey is DERDQUHZZXTNEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O4S/c1-20-14(17)8-11-21(18,19)16(10-5-9-15)12-13-6-3-2-4-7-13/h2-4,6-7H,5,8-12,15H2,1H3.
What are the key properties of methyl 3-[3-aminopropyl(benzyl)sulfamoyl]propanoate?
methyl 3-[3-aminopropyl(benzyl)sulfamoyl]propanoate has a molecular weight of 314.41 g/mol, XLogP of 0.73, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-aminopropyl(benzyl)sulfamoyl]propanoate is sourced from PubChem (CID 107366691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).