3-methylsulfonylpropyl 3-(3-aminophenyl)propanoate

C13H19NO4S — CID 80700635

IUPAC3-methylsulfonylpropyl 3-(3-aminophenyl)propanoate
SMILESCS(=O)(=O)CCCOC(=O)CCc1cccc(N)c1
InChIInChI=1S/C13H19NO4S/c1-19(16,17)9-3-8-18-13(15)7-6-11-4-2-5-12(14)10-11/h2,4-5,10H,3,6-9,14H2,1H3
InChIKeySHXGRTZGVPBQKE-UHFFFAOYSA-N
MW285.36 g/mol
LogP1.18
Rot. Bonds7

About 3-methylsulfonylpropyl 3-(3-aminophenyl)propanoate

3-methylsulfonylpropyl 3-(3-aminophenyl)propanoate (PubChem CID 80700635) has the molecular formula C13H19NO4S and a molecular weight of 285.36 g/mol. Its IUPAC name is 3-methylsulfonylpropyl 3-(3-aminophenyl)propanoate.

Molecular Properties

Compound Name3-methylsulfonylpropyl 3-(3-aminophenyl)propanoate
PubChem CID80700635
Molecular FormulaC13H19NO4S
Molecular Weight285.36 g/mol
Exact Mass285.10
IUPAC Name3-methylsulfonylpropyl 3-(3-aminophenyl)propanoate
SMILESCS(=O)(=O)CCCOC(=O)CCc1cccc(N)c1
InChIInChI=1S/C13H19NO4S/c1-19(16,17)9-3-8-18-13(15)7-6-11-4-2-5-12(14)10-11/h2,4-5,10H,3,6-9,14H2,1H3
InChIKeySHXGRTZGVPBQKE-UHFFFAOYSA-N
XLogP1.18
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.36
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methylsulfonylpropyl 3-(3-aminophenyl)propanoate?
The IUPAC name of 3-methylsulfonylpropyl 3-(3-aminophenyl)propanoate (CID 80700635) is 3-methylsulfonylpropyl 3-(3-aminophenyl)propanoate.
What is the SMILES notation for 3-methylsulfonylpropyl 3-(3-aminophenyl)propanoate?
The canonical SMILES for 3-methylsulfonylpropyl 3-(3-aminophenyl)propanoate is CS(=O)(=O)CCCOC(=O)CCc1cccc(N)c1.
What is the InChIKey of 3-methylsulfonylpropyl 3-(3-aminophenyl)propanoate?
The InChIKey is SHXGRTZGVPBQKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4S/c1-19(16,17)9-3-8-18-13(15)7-6-11-4-2-5-12(14)10-11/h2,4-5,10H,3,6-9,14H2,1H3.
What are the key properties of 3-methylsulfonylpropyl 3-(3-aminophenyl)propanoate?
3-methylsulfonylpropyl 3-(3-aminophenyl)propanoate has a molecular weight of 285.36 g/mol, XLogP of 1.18, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfonylpropyl 3-(3-aminophenyl)propanoate is sourced from PubChem (CID 80700635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).