ethyl 3-[(4-tert-butylphenyl)sulfonyl-[(2-fluorophenyl)methyl]amino]propanoate

C22H28FNO4S — CID 4174608

IUPACethyl 3-[(4-tert-butylphenyl)sulfonyl-[(2-fluorophenyl)methyl]amino]propanoate
SMILESCCOC(=O)CCN(Cc1ccccc1F)S(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C22H28FNO4S/c1-5-28-21(25)14-15-24(16-17-8-6-7-9-20(17)23)29(26,27)19-12-10-18(11-13-19)22(2,3)4/h6-13H,5,14-16H2,1-4H3
InChIKeyWKOMHEPHXHJELS-UHFFFAOYSA-N
MW421.53 g/mol
LogP4.27
Rot. Bonds8

About ethyl 3-[(4-tert-butylphenyl)sulfonyl-[(2-fluorophenyl)methyl]amino]propanoate

ethyl 3-[(4-tert-butylphenyl)sulfonyl-[(2-fluorophenyl)methyl]amino]propanoate (PubChem CID 4174608) has the molecular formula C22H28FNO4S and a molecular weight of 421.53 g/mol. Its IUPAC name is ethyl 3-[(4-tert-butylphenyl)sulfonyl-[(2-fluorophenyl)methyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[(4-tert-butylphenyl)sulfonyl-[(2-fluorophenyl)methyl]amino]propanoate
PubChem CID4174608
Molecular FormulaC22H28FNO4S
Molecular Weight421.53 g/mol
Exact Mass421.17
IUPAC Nameethyl 3-[(4-tert-butylphenyl)sulfonyl-[(2-fluorophenyl)methyl]amino]propanoate
SMILESCCOC(=O)CCN(Cc1ccccc1F)S(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C22H28FNO4S/c1-5-28-21(25)14-15-24(16-17-8-6-7-9-20(17)23)29(26,27)19-12-10-18(11-13-19)22(2,3)4/h6-13H,5,14-16H2,1-4H3
InChIKeyWKOMHEPHXHJELS-UHFFFAOYSA-N
XLogP4.27
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.53
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 3-[(4-tert-butylphenyl)sulfonyl-[(2-fluorophenyl)methyl]amino]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 ethyl 3-[(4-tert-butylphenyl)sulfonyl-[(2-fluorophenyl)methyl]amino]propanoate?
The IUPAC name of ethyl 3-[(4-tert-butylphenyl)sulfonyl-[(2-fluorophenyl)methyl]amino]propanoate (CID 4174608) is ethyl 3-[(4-tert-butylphenyl)sulfonyl-[(2-fluorophenyl)methyl]amino]propanoate.
What is the SMILES notation for ethyl 3-[(4-tert-butylphenyl)sulfonyl-[(2-fluorophenyl)methyl]amino]propanoate?
The canonical SMILES for ethyl 3-[(4-tert-butylphenyl)sulfonyl-[(2-fluorophenyl)methyl]amino]propanoate is CCOC(=O)CCN(Cc1ccccc1F)S(=O)(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of ethyl 3-[(4-tert-butylphenyl)sulfonyl-[(2-fluorophenyl)methyl]amino]propanoate?
The InChIKey is WKOMHEPHXHJELS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FNO4S/c1-5-28-21(25)14-15-24(16-17-8-6-7-9-20(17)23)29(26,27)19-12-10-18(11-13-19)22(2,3)4/h6-13H,5,14-16H2,1-4H3.
What are the key properties of ethyl 3-[(4-tert-butylphenyl)sulfonyl-[(2-fluorophenyl)methyl]amino]propanoate?
ethyl 3-[(4-tert-butylphenyl)sulfonyl-[(2-fluorophenyl)methyl]amino]propanoate has a molecular weight of 421.53 g/mol, XLogP of 4.27, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(4-tert-butylphenyl)sulfonyl-[(2-fluorophenyl)methyl]amino]propanoate is sourced from PubChem (CID 4174608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).