ethyl 2-[1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrol-5-yl]-3-phenylpropanoate

C22H25NO4S — CID 146170058

IUPACethyl 2-[1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrol-5-yl]-3-phenylpropanoate
SMILESCCOC(=O)C(Cc1ccccc1)C1=CCCN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H25NO4S/c1-3-27-22(24)20(16-18-8-5-4-6-9-18)21-10-7-15-23(21)28(25,26)19-13-11-17(2)12-14-19/h4-6,8-14,20H,3,7,15-16H2,1-2H3
InChIKeyPJMWGIWSMVSGOB-UHFFFAOYSA-N
MW399.51 g/mol
LogP3.70
Rot. Bonds7

About ethyl 2-[1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrol-5-yl]-3-phenylpropanoate

ethyl 2-[1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrol-5-yl]-3-phenylpropanoate (PubChem CID 146170058) has the molecular formula C22H25NO4S and a molecular weight of 399.51 g/mol. Its IUPAC name is ethyl 2-[1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrol-5-yl]-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl 2-[1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrol-5-yl]-3-phenylpropanoate
PubChem CID146170058
Molecular FormulaC22H25NO4S
Molecular Weight399.51 g/mol
Exact Mass399.15
IUPAC Nameethyl 2-[1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrol-5-yl]-3-phenylpropanoate
SMILESCCOC(=O)C(Cc1ccccc1)C1=CCCN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H25NO4S/c1-3-27-22(24)20(16-18-8-5-4-6-9-18)21-10-7-15-23(21)28(25,26)19-13-11-17(2)12-14-19/h4-6,8-14,20H,3,7,15-16H2,1-2H3
InChIKeyPJMWGIWSMVSGOB-UHFFFAOYSA-N
XLogP3.70
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.51
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 2-[1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrol-5-yl]-3-phenylpropanoate with MolForge

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

Launch Full Analysis

Related Compounds

ethyl (2S,3R)-3-hydroxy-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]-3-phenylpropanoate
CID 2077736
(2S)-2-amino-3-phenylpropanoic acid;4-methylbenzenesulfonic acid
CID 13000996
ethyl 2-[4-(4-phenylphenyl)sulfonylpiperazin-1-yl]acetate
CID 3809262
methyl 1-(4-methylphenyl)sulfonyl-6-oxo-2,3-dihydropyridine-5-carboxylate
CID 11381307
2-(15N)azanylacetic acid;4-methylbenzenesulfonic acid
CID 171379998
ethyl 2-(2-chlorophenyl)-3-phenylpropanoate
CID 169227908
benzyl N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]carbamate
CID 162415610
benzyl 3-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]propanoate
CID 166448326
ethyl (2R)-2-[(4-methylphenyl)sulfonylamino]-2-phenylacetate
CID 67891408
4-methylbenzenesulfonic acid;2,2,2-trichloroethyl (2S)-2-amino-3-phenylpropanoate
CID 71750214
(2S)-1-(4-methylphenyl)sulfonyl-3-phenylpropan-2-ol
CID 14640296
ethyl (2E)-2-[1-(4-methylphenyl)sulfonyl-2,3-dihydroquinolin-4-ylidene]acetate
CID 102098728

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrol-5-yl]-3-phenylpropanoate?
The IUPAC name of ethyl 2-[1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrol-5-yl]-3-phenylpropanoate (CID 146170058) is ethyl 2-[1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrol-5-yl]-3-phenylpropanoate.
What is the SMILES notation for ethyl 2-[1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrol-5-yl]-3-phenylpropanoate?
The canonical SMILES for ethyl 2-[1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrol-5-yl]-3-phenylpropanoate is CCOC(=O)C(Cc1ccccc1)C1=CCCN1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl 2-[1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrol-5-yl]-3-phenylpropanoate?
The InChIKey is PJMWGIWSMVSGOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO4S/c1-3-27-22(24)20(16-18-8-5-4-6-9-18)21-10-7-15-23(21)28(25,26)19-13-11-17(2)12-14-19/h4-6,8-14,20H,3,7,15-16H2,1-2H3.
What are the key properties of ethyl 2-[1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrol-5-yl]-3-phenylpropanoate?
ethyl 2-[1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrol-5-yl]-3-phenylpropanoate has a molecular weight of 399.51 g/mol, XLogP of 3.70, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrol-5-yl]-3-phenylpropanoate is sourced from PubChem (CID 146170058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).