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

C23H22INO4S — CID 155932061

IUPACethyl (3S)-3-[2-(benzenesulfonamido)phenyl]-3-(2-iodophenyl)propanoate
SMILESCCOC(=O)C[C@H](c1ccccc1I)c1ccccc1NS(=O)(=O)c1ccccc1
InChIInChI=1S/C23H22INO4S/c1-2-29-23(26)16-20(18-12-6-8-14-21(18)24)19-13-7-9-15-22(19)25-30(27,28)17-10-4-3-5-11-17/h3-15,20,25H,2,16H2,1H3/t20-/m1/s1
InChIKeyZVJGMDOXXUWUHL-HXUWFJFHSA-N
MW535.40 g/mol
LogP5.18
Rot. Bonds8

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

ethyl (3S)-3-[2-(benzenesulfonamido)phenyl]-3-(2-iodophenyl)propanoate (PubChem CID 155932061) has the molecular formula C23H22INO4S and a molecular weight of 535.40 g/mol. Its IUPAC name is ethyl (3S)-3-[2-(benzenesulfonamido)phenyl]-3-(2-iodophenyl)propanoate.

Molecular Properties

Compound Nameethyl (3S)-3-[2-(benzenesulfonamido)phenyl]-3-(2-iodophenyl)propanoate
PubChem CID155932061
Molecular FormulaC23H22INO4S
Molecular Weight535.40 g/mol
Exact Mass535.03
IUPAC Nameethyl (3S)-3-[2-(benzenesulfonamido)phenyl]-3-(2-iodophenyl)propanoate
SMILESCCOC(=O)C[C@H](c1ccccc1I)c1ccccc1NS(=O)(=O)c1ccccc1
InChIInChI=1S/C23H22INO4S/c1-2-29-23(26)16-20(18-12-6-8-14-21(18)24)19-13-7-9-15-22(19)25-30(27,28)17-10-4-3-5-11-17/h3-15,20,25H,2,16H2,1H3/t20-/m1/s1
InChIKeyZVJGMDOXXUWUHL-HXUWFJFHSA-N
XLogP5.18
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.40
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 2-[3-[[4-(2,4-difluorophenyl)phenyl]sulfonylamino]phenyl]acetate
CID 59571922
Ethyl 2-[3-[(4-fluorophenyl)sulfonylamino]phenyl]-3-oxopropanoate
CID 141300157
Ethyl 2-[3-[[4-(4-fluoro-2-methylphenyl)phenyl]sulfonylamino]phenyl]acetate
CID 145477050
Ethyl 4-(4-((4-methylphenyl)sulfonamido)phenyl)butanoate
CID 102487727
Dimethyl 2-[[2-[(4-methylphenyl)sulfonylamino]phenyl]methyl]propanedioate
CID 135078428
dimethyl 2-[[2-iodo-3-[(4-methylphenyl)sulfonylamino]phenyl]methyl]-2-[(5E)-6-phenylhexa-3,5-dienyl]propanedioate
CID 138978467
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-iodophenyl)-3-[2-(propan-2-ylsulfonylamino)phenyl]propanoate
CID 155932064
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
(E)-Ethyl 3-(([1,1'-biphenyl]-4-ylsulfonyl)imino)-3H-indole-2-carboxylate
CID 171341872

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[2-(benzenesulfonamido)phenyl]-3-(2-iodophenyl)propanoate?
The IUPAC name of ethyl (3S)-3-[2-(benzenesulfonamido)phenyl]-3-(2-iodophenyl)propanoate (CID 155932061) is ethyl (3S)-3-[2-(benzenesulfonamido)phenyl]-3-(2-iodophenyl)propanoate.
What is the SMILES notation for ethyl (3S)-3-[2-(benzenesulfonamido)phenyl]-3-(2-iodophenyl)propanoate?
The canonical SMILES for ethyl (3S)-3-[2-(benzenesulfonamido)phenyl]-3-(2-iodophenyl)propanoate is CCOC(=O)C[C@H](c1ccccc1I)c1ccccc1NS(=O)(=O)c1ccccc1.
What is the InChIKey of ethyl (3S)-3-[2-(benzenesulfonamido)phenyl]-3-(2-iodophenyl)propanoate?
The InChIKey is ZVJGMDOXXUWUHL-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H22INO4S/c1-2-29-23(26)16-20(18-12-6-8-14-21(18)24)19-13-7-9-15-22(19)25-30(27,28)17-10-4-3-5-11-17/h3-15,20,25H,2,16H2,1H3/t20-/m1/s1.
What are the key properties of ethyl (3S)-3-[2-(benzenesulfonamido)phenyl]-3-(2-iodophenyl)propanoate?
ethyl (3S)-3-[2-(benzenesulfonamido)phenyl]-3-(2-iodophenyl)propanoate has a molecular weight of 535.40 g/mol, XLogP of 5.18, 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-(benzenesulfonamido)phenyl]-3-(2-iodophenyl)propanoate is sourced from PubChem (CID 155932061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).