ethyl (3S)-3-(2-iodophenyl)-3-[2-(propan-2-ylsulfonylamino)phenyl]propanoate

C20H24INO4S — CID 155932064

IUPACethyl (3S)-3-(2-iodophenyl)-3-[2-(propan-2-ylsulfonylamino)phenyl]propanoate
SMILESCCOC(=O)C[C@H](c1ccccc1I)c1ccccc1NS(=O)(=O)C(C)C
InChIInChI=1S/C20H24INO4S/c1-4-26-20(23)13-17(15-9-5-7-11-18(15)21)16-10-6-8-12-19(16)22-27(24,25)14(2)3/h5-12,14,17,22H,4,13H2,1-3H3/t17-/m1/s1
InChIKeyDZVRQSCGWLGFFC-QGZVFWFLSA-N
MW501.39 g/mol
LogP4.53
Rot. Bonds8

About ethyl (3S)-3-(2-iodophenyl)-3-[2-(propan-2-ylsulfonylamino)phenyl]propanoate

ethyl (3S)-3-(2-iodophenyl)-3-[2-(propan-2-ylsulfonylamino)phenyl]propanoate (PubChem CID 155932064) has the molecular formula C20H24INO4S and a molecular weight of 501.39 g/mol. Its IUPAC name is ethyl (3S)-3-(2-iodophenyl)-3-[2-(propan-2-ylsulfonylamino)phenyl]propanoate.

Molecular Properties

Compound Nameethyl (3S)-3-(2-iodophenyl)-3-[2-(propan-2-ylsulfonylamino)phenyl]propanoate
PubChem CID155932064
Molecular FormulaC20H24INO4S
Molecular Weight501.39 g/mol
Exact Mass501.05
IUPAC Nameethyl (3S)-3-(2-iodophenyl)-3-[2-(propan-2-ylsulfonylamino)phenyl]propanoate
SMILESCCOC(=O)C[C@H](c1ccccc1I)c1ccccc1NS(=O)(=O)C(C)C
InChIInChI=1S/C20H24INO4S/c1-4-26-20(23)13-17(15-9-5-7-11-18(15)21)16-10-6-8-12-19(16)22-27(24,25)14(2)3/h5-12,14,17,22H,4,13H2,1-3H3/t17-/m1/s1
InChIKeyDZVRQSCGWLGFFC-QGZVFWFLSA-N
XLogP4.53
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.39
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl (3S)-3-(2-iodophenyl)-3-[2-(propan-2-ylsulfonylamino)phenyl]propanoate 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 6-[(2-ethylphenyl)sulfamoyl]cyclohexene-1-carboxylate
CID 11551786
Methyl 2-[3-(benzylsulfonylamino)-2,6-difluorophenyl]acetate
CID 23000564
Ethyl 2-[3-fluoro-4-(methanesulfonamido)phenyl]-3-phenylpropanoate
CID 59637274
Ethyl 2-phenyl-2-(3-fluoro-4-(methylsulfonamido)-phenyl)acetate
CID 59637315
ethyl (6S)-6-[[4-fluoro-2-(1lambda3-iodacyclobuten-2-yl)phenyl]sulfamoyl]cyclohexene-1-carboxylate
CID 143751061
Dimethyl 2-[[2-[(4-methylphenyl)sulfonylamino]phenyl]methyl]propanedioate
CID 135078428
ethyl (3S)-3-[2-(benzenesulfonamido)phenyl]-3-(2-iodophenyl)propanoate
CID 155932061
ethyl (3S)-3-(2-iodophenyl)-3-[2-[(2-methylphenyl)sulfonylamino]phenyl]propanoate
CID 155932062
ethyl (3S)-3-(2-iodophenyl)-3-[2-(thiophen-2-ylsulfonylamino)phenyl]propanoate
CID 155932063
ethyl (3S)-3-[2-(benzylsulfonylamino)phenyl]-3-(2-iodophenyl)propanoate
CID 155932066
ethyl (3S)-3-[2-(benzenesulfonamido)-5-methylphenyl]-3-(2-iodo-5-methylphenyl)propanoate
CID 155932068
Ethyl {4-[(benzylsulfonyl)amino]phenyl}acetate
CID 895087

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-(2-iodophenyl)-3-[2-(propan-2-ylsulfonylamino)phenyl]propanoate?
The IUPAC name of ethyl (3S)-3-(2-iodophenyl)-3-[2-(propan-2-ylsulfonylamino)phenyl]propanoate (CID 155932064) is ethyl (3S)-3-(2-iodophenyl)-3-[2-(propan-2-ylsulfonylamino)phenyl]propanoate.
What is the SMILES notation for ethyl (3S)-3-(2-iodophenyl)-3-[2-(propan-2-ylsulfonylamino)phenyl]propanoate?
The canonical SMILES for ethyl (3S)-3-(2-iodophenyl)-3-[2-(propan-2-ylsulfonylamino)phenyl]propanoate is CCOC(=O)C[C@H](c1ccccc1I)c1ccccc1NS(=O)(=O)C(C)C.
What is the InChIKey of ethyl (3S)-3-(2-iodophenyl)-3-[2-(propan-2-ylsulfonylamino)phenyl]propanoate?
The InChIKey is DZVRQSCGWLGFFC-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H24INO4S/c1-4-26-20(23)13-17(15-9-5-7-11-18(15)21)16-10-6-8-12-19(16)22-27(24,25)14(2)3/h5-12,14,17,22H,4,13H2,1-3H3/t17-/m1/s1.
What are the key properties of ethyl (3S)-3-(2-iodophenyl)-3-[2-(propan-2-ylsulfonylamino)phenyl]propanoate?
ethyl (3S)-3-(2-iodophenyl)-3-[2-(propan-2-ylsulfonylamino)phenyl]propanoate has a molecular weight of 501.39 g/mol, XLogP of 4.53, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-(2-iodophenyl)-3-[2-(propan-2-ylsulfonylamino)phenyl]propanoate is sourced from PubChem (CID 155932064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).