2-methylsulfonylethyl 3-(3-aminophenyl)propanoate

C12H17NO4S — CID 80701589

IUPAC2-methylsulfonylethyl 3-(3-aminophenyl)propanoate
SMILESCS(=O)(=O)CCOC(=O)CCc1cccc(N)c1
InChIInChI=1S/C12H17NO4S/c1-18(15,16)8-7-17-12(14)6-5-10-3-2-4-11(13)9-10/h2-4,9H,5-8,13H2,1H3
InChIKeyPWPLWBTZKNBPRO-UHFFFAOYSA-N
MW271.34 g/mol
LogP0.79
Rot. Bonds6

About 2-methylsulfonylethyl 3-(3-aminophenyl)propanoate

2-methylsulfonylethyl 3-(3-aminophenyl)propanoate (PubChem CID 80701589) has the molecular formula C12H17NO4S and a molecular weight of 271.34 g/mol. Its IUPAC name is 2-methylsulfonylethyl 3-(3-aminophenyl)propanoate.

Molecular Properties

Compound Name2-methylsulfonylethyl 3-(3-aminophenyl)propanoate
PubChem CID80701589
Molecular FormulaC12H17NO4S
Molecular Weight271.34 g/mol
Exact Mass271.09
IUPAC Name2-methylsulfonylethyl 3-(3-aminophenyl)propanoate
SMILESCS(=O)(=O)CCOC(=O)CCc1cccc(N)c1
InChIInChI=1S/C12H17NO4S/c1-18(15,16)8-7-17-12(14)6-5-10-3-2-4-11(13)9-10/h2-4,9H,5-8,13H2,1H3
InChIKeyPWPLWBTZKNBPRO-UHFFFAOYSA-N
XLogP0.79
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfonylethyl 3-(3-aminophenyl)propanoate?
The IUPAC name of 2-methylsulfonylethyl 3-(3-aminophenyl)propanoate (CID 80701589) is 2-methylsulfonylethyl 3-(3-aminophenyl)propanoate.
What is the SMILES notation for 2-methylsulfonylethyl 3-(3-aminophenyl)propanoate?
The canonical SMILES for 2-methylsulfonylethyl 3-(3-aminophenyl)propanoate is CS(=O)(=O)CCOC(=O)CCc1cccc(N)c1.
What is the InChIKey of 2-methylsulfonylethyl 3-(3-aminophenyl)propanoate?
The InChIKey is PWPLWBTZKNBPRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4S/c1-18(15,16)8-7-17-12(14)6-5-10-3-2-4-11(13)9-10/h2-4,9H,5-8,13H2,1H3.
What are the key properties of 2-methylsulfonylethyl 3-(3-aminophenyl)propanoate?
2-methylsulfonylethyl 3-(3-aminophenyl)propanoate has a molecular weight of 271.34 g/mol, XLogP of 0.79, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonylethyl 3-(3-aminophenyl)propanoate is sourced from PubChem (CID 80701589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).