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

C24H24INO4S — CID 155932066

IUPACethyl (3S)-3-[2-(benzylsulfonylamino)phenyl]-3-(2-iodophenyl)propanoate
SMILESCCOC(=O)C[C@H](c1ccccc1I)c1ccccc1NS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C24H24INO4S/c1-2-30-24(27)16-21(19-12-6-8-14-22(19)25)20-13-7-9-15-23(20)26-31(28,29)17-18-10-4-3-5-11-18/h3-15,21,26H,2,16-17H2,1H3/t21-/m1/s1
InChIKeyXAARFHAFLIPACG-OAQYLSRUSA-N
MW549.43 g/mol
LogP5.32
Rot. Bonds9

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

ethyl (3S)-3-[2-(benzylsulfonylamino)phenyl]-3-(2-iodophenyl)propanoate (PubChem CID 155932066) has the molecular formula C24H24INO4S and a molecular weight of 549.43 g/mol. Its IUPAC name is ethyl (3S)-3-[2-(benzylsulfonylamino)phenyl]-3-(2-iodophenyl)propanoate.

Molecular Properties

Compound Nameethyl (3S)-3-[2-(benzylsulfonylamino)phenyl]-3-(2-iodophenyl)propanoate
PubChem CID155932066
Molecular FormulaC24H24INO4S
Molecular Weight549.43 g/mol
Exact Mass549.05
IUPAC Nameethyl (3S)-3-[2-(benzylsulfonylamino)phenyl]-3-(2-iodophenyl)propanoate
SMILESCCOC(=O)C[C@H](c1ccccc1I)c1ccccc1NS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C24H24INO4S/c1-2-30-24(27)16-21(19-12-6-8-14-22(19)25)20-13-7-9-15-23(20)26-31(28,29)17-18-10-4-3-5-11-18/h3-15,21,26H,2,16-17H2,1H3/t21-/m1/s1
InChIKeyXAARFHAFLIPACG-OAQYLSRUSA-N
XLogP5.32
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.43
LogP ≤ 55.32
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

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-iodophenyl)-3-[2-(propan-2-ylsulfonylamino)phenyl]propanoate
CID 155932064
ethyl (3S)-3-[2-(benzenesulfonamido)-5-methylphenyl]-3-(2-iodo-5-methylphenyl)propanoate
CID 155932068
Ethyl {4-[(benzylsulfonyl)amino]phenyl}acetate
CID 895087
Ethyl 2-[[4-(benzenesulfonamido)phenyl]methyl]-3-methylbutanoate
CID 58974299
(1R*,2R*,3R*)-Ethyl-2-(4-(cyclopropanesulfonamido)phenyl)-3-phenylcyclopropanecarboxylate
CID 86721116
methyl (3R)-3-(naphthalen-1-ylsulfamoyl)-3-phenylpropanoate
CID 140550582
Ethyl 2-[4-(cyclopropylsulfonylamino)phenyl]-3-phenylcyclopropane-1-carboxylate
CID 142718705
ethyl (5S)-5-(4-aminophenyl)-4-(sulfamoylmethyl)hexanoate
CID 174389129

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[2-(benzylsulfonylamino)phenyl]-3-(2-iodophenyl)propanoate?
The IUPAC name of ethyl (3S)-3-[2-(benzylsulfonylamino)phenyl]-3-(2-iodophenyl)propanoate (CID 155932066) is ethyl (3S)-3-[2-(benzylsulfonylamino)phenyl]-3-(2-iodophenyl)propanoate.
What is the SMILES notation for ethyl (3S)-3-[2-(benzylsulfonylamino)phenyl]-3-(2-iodophenyl)propanoate?
The canonical SMILES for ethyl (3S)-3-[2-(benzylsulfonylamino)phenyl]-3-(2-iodophenyl)propanoate is CCOC(=O)C[C@H](c1ccccc1I)c1ccccc1NS(=O)(=O)Cc1ccccc1.
What is the InChIKey of ethyl (3S)-3-[2-(benzylsulfonylamino)phenyl]-3-(2-iodophenyl)propanoate?
The InChIKey is XAARFHAFLIPACG-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H24INO4S/c1-2-30-24(27)16-21(19-12-6-8-14-22(19)25)20-13-7-9-15-23(20)26-31(28,29)17-18-10-4-3-5-11-18/h3-15,21,26H,2,16-17H2,1H3/t21-/m1/s1.
What are the key properties of ethyl (3S)-3-[2-(benzylsulfonylamino)phenyl]-3-(2-iodophenyl)propanoate?
ethyl (3S)-3-[2-(benzylsulfonylamino)phenyl]-3-(2-iodophenyl)propanoate has a molecular weight of 549.43 g/mol, XLogP of 5.32, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-[2-(benzylsulfonylamino)phenyl]-3-(2-iodophenyl)propanoate is sourced from PubChem (CID 155932066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).