benzyl 3-[(3-methylsulfonylphenyl)methylamino]propanoate

C18H21NO4S — CID 123678547

IUPACbenzyl 3-[(3-methylsulfonylphenyl)methylamino]propanoate
SMILESCS(=O)(=O)c1cccc(CNCCC(=O)OCc2ccccc2)c1
InChIInChI=1S/C18H21NO4S/c1-24(21,22)17-9-5-8-16(12-17)13-19-11-10-18(20)23-14-15-6-3-2-4-7-15/h2-9,12,19H,10-11,13-14H2,1H3
InChIKeyIDMOSDYFIQGFPA-UHFFFAOYSA-N
MW347.44 g/mol
LogP2.31
Rot. Bonds8

About benzyl 3-[(3-methylsulfonylphenyl)methylamino]propanoate

benzyl 3-[(3-methylsulfonylphenyl)methylamino]propanoate (PubChem CID 123678547) has the molecular formula C18H21NO4S and a molecular weight of 347.44 g/mol. Its IUPAC name is benzyl 3-[(3-methylsulfonylphenyl)methylamino]propanoate.

Molecular Properties

Compound Namebenzyl 3-[(3-methylsulfonylphenyl)methylamino]propanoate
PubChem CID123678547
Molecular FormulaC18H21NO4S
Molecular Weight347.44 g/mol
Exact Mass347.12
IUPAC Namebenzyl 3-[(3-methylsulfonylphenyl)methylamino]propanoate
SMILESCS(=O)(=O)c1cccc(CNCCC(=O)OCc2ccccc2)c1
InChIInChI=1S/C18H21NO4S/c1-24(21,22)17-9-5-8-16(12-17)13-19-11-10-18(20)23-14-15-6-3-2-4-7-15/h2-9,12,19H,10-11,13-14H2,1H3
InChIKeyIDMOSDYFIQGFPA-UHFFFAOYSA-N
XLogP2.31
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze benzyl 3-[(3-methylsulfonylphenyl)methylamino]propanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[(3-methylsulfonylphenyl)methylamino]propanoate?
The IUPAC name of benzyl 3-[(3-methylsulfonylphenyl)methylamino]propanoate (CID 123678547) is benzyl 3-[(3-methylsulfonylphenyl)methylamino]propanoate.
What is the SMILES notation for benzyl 3-[(3-methylsulfonylphenyl)methylamino]propanoate?
The canonical SMILES for benzyl 3-[(3-methylsulfonylphenyl)methylamino]propanoate is CS(=O)(=O)c1cccc(CNCCC(=O)OCc2ccccc2)c1.
What is the InChIKey of benzyl 3-[(3-methylsulfonylphenyl)methylamino]propanoate?
The InChIKey is IDMOSDYFIQGFPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4S/c1-24(21,22)17-9-5-8-16(12-17)13-19-11-10-18(20)23-14-15-6-3-2-4-7-15/h2-9,12,19H,10-11,13-14H2,1H3.
What are the key properties of benzyl 3-[(3-methylsulfonylphenyl)methylamino]propanoate?
benzyl 3-[(3-methylsulfonylphenyl)methylamino]propanoate has a molecular weight of 347.44 g/mol, XLogP of 2.31, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[(3-methylsulfonylphenyl)methylamino]propanoate is sourced from PubChem (CID 123678547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).