ethyl 2-(4-methylsulfonylphenyl)-2-(propylamino)propanoate

C15H23NO4S — CID 60796388

IUPACethyl 2-(4-methylsulfonylphenyl)-2-(propylamino)propanoate
SMILESCCCNC(C)(C(=O)OCC)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C15H23NO4S/c1-5-11-16-15(3,14(17)20-6-2)12-7-9-13(10-8-12)21(4,18)19/h7-10,16H,5-6,11H2,1-4H3
InChIKeyPSWZOJRHNKPVOW-UHFFFAOYSA-N
MW313.42 g/mol
LogP1.87
Rot. Bonds7

About ethyl 2-(4-methylsulfonylphenyl)-2-(propylamino)propanoate

ethyl 2-(4-methylsulfonylphenyl)-2-(propylamino)propanoate (PubChem CID 60796388) has the molecular formula C15H23NO4S and a molecular weight of 313.42 g/mol. Its IUPAC name is ethyl 2-(4-methylsulfonylphenyl)-2-(propylamino)propanoate.

Molecular Properties

Compound Nameethyl 2-(4-methylsulfonylphenyl)-2-(propylamino)propanoate
PubChem CID60796388
Molecular FormulaC15H23NO4S
Molecular Weight313.42 g/mol
Exact Mass313.13
IUPAC Nameethyl 2-(4-methylsulfonylphenyl)-2-(propylamino)propanoate
SMILESCCCNC(C)(C(=O)OCC)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C15H23NO4S/c1-5-11-16-15(3,14(17)20-6-2)12-7-9-13(10-8-12)21(4,18)19/h7-10,16H,5-6,11H2,1-4H3
InChIKeyPSWZOJRHNKPVOW-UHFFFAOYSA-N
XLogP1.87
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-(propylamino)-2-[4-(trifluoromethyl)phenyl]propanoate
CID 60796515
ethyl 2-(4-methoxyphenyl)-2-(propylamino)propanoate
CID 60797164
ethyl 2-(4-ethoxyphenyl)-2-(propylamino)propanoate
CID 60795500
ethyl 2-(4-propan-2-ylphenyl)-2-(propylamino)propanoate
CID 60796519
2-(2-methoxyethylamino)-2-(4-methylsulfonylphenyl)propanamide
CID 62541894
ethyl 2-methyl-2-(4-methylsulfonylphenyl)sulfonylpropanoate
CID 67324129
ethyl 3-(methylamino)-3-(4-methylsulfonylphenyl)butanoate
CID 65236567
ethyl 2-[2-(dimethylamino)ethylamino]-2-(4-hydroxyphenyl)propanoate
CID 61001287
ethyl 2-(2-chlorophenyl)-2-(propylamino)propanoate
CID 60796649
ethyl 2-(2-methoxyethylamino)-2-(4-propan-2-ylphenyl)propanoate
CID 62541881
ethyl 2-(3-azidopropylamino)-2-(4-chlorophenyl)propanoate
CID 66188930
ethyl 2-(2-azidoethylamino)-2-(4-methylsulfanylphenyl)propanoate
CID 66191230

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-methylsulfonylphenyl)-2-(propylamino)propanoate?
The IUPAC name of ethyl 2-(4-methylsulfonylphenyl)-2-(propylamino)propanoate (CID 60796388) is ethyl 2-(4-methylsulfonylphenyl)-2-(propylamino)propanoate.
What is the SMILES notation for ethyl 2-(4-methylsulfonylphenyl)-2-(propylamino)propanoate?
The canonical SMILES for ethyl 2-(4-methylsulfonylphenyl)-2-(propylamino)propanoate is CCCNC(C)(C(=O)OCC)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of ethyl 2-(4-methylsulfonylphenyl)-2-(propylamino)propanoate?
The InChIKey is PSWZOJRHNKPVOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO4S/c1-5-11-16-15(3,14(17)20-6-2)12-7-9-13(10-8-12)21(4,18)19/h7-10,16H,5-6,11H2,1-4H3.
What are the key properties of ethyl 2-(4-methylsulfonylphenyl)-2-(propylamino)propanoate?
ethyl 2-(4-methylsulfonylphenyl)-2-(propylamino)propanoate has a molecular weight of 313.42 g/mol, XLogP of 1.87, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-methylsulfonylphenyl)-2-(propylamino)propanoate is sourced from PubChem (CID 60796388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).