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

C21H20INO4S2 — CID 155932063

IUPACethyl (3S)-3-(2-iodophenyl)-3-[2-(thiophen-2-ylsulfonylamino)phenyl]propanoate
SMILESCCOC(=O)C[C@H](c1ccccc1I)c1ccccc1NS(=O)(=O)c1cccs1
InChIInChI=1S/C21H20INO4S2/c1-2-27-20(24)14-17(15-8-3-5-10-18(15)22)16-9-4-6-11-19(16)23-29(25,26)21-12-7-13-28-21/h3-13,17,23H,2,14H2,1H3/t17-/m1/s1
InChIKeyWHKZZGJIFSZCAW-QGZVFWFLSA-N
MW541.43 g/mol
LogP5.24
Rot. Bonds8

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

ethyl (3S)-3-(2-iodophenyl)-3-[2-(thiophen-2-ylsulfonylamino)phenyl]propanoate (PubChem CID 155932063) has the molecular formula C21H20INO4S2 and a molecular weight of 541.43 g/mol. Its IUPAC name is ethyl (3S)-3-(2-iodophenyl)-3-[2-(thiophen-2-ylsulfonylamino)phenyl]propanoate.

Molecular Properties

Compound Nameethyl (3S)-3-(2-iodophenyl)-3-[2-(thiophen-2-ylsulfonylamino)phenyl]propanoate
PubChem CID155932063
Molecular FormulaC21H20INO4S2
Molecular Weight541.43 g/mol
Exact Mass540.99
IUPAC Nameethyl (3S)-3-(2-iodophenyl)-3-[2-(thiophen-2-ylsulfonylamino)phenyl]propanoate
SMILESCCOC(=O)C[C@H](c1ccccc1I)c1ccccc1NS(=O)(=O)c1cccs1
InChIInChI=1S/C21H20INO4S2/c1-2-27-20(24)14-17(15-8-3-5-10-18(15)22)16-9-4-6-11-19(16)23-29(25,26)21-12-7-13-28-21/h3-13,17,23H,2,14H2,1H3/t17-/m1/s1
InChIKeyWHKZZGJIFSZCAW-QGZVFWFLSA-N
XLogP5.24
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.43
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 4-(4-methanesulfonamidophenyl)-2-oxo-6-(thiophen-2-yl)cyclohex-3-ene-1-carboxylate
CID 3901312
Ethyl 3-[2-fluoro-3,4-dimethyl-6-(thiophen-2-ylsulfonylamino)phenyl]propanoate
CID 122648982
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-(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
Ethyl 4-[3-(methanesulfonamido)phenyl]-2-oxo-6-thiophen-2-ylcyclohex-3-ene-1-carboxylate
CID 3157411
cis-(1R,2S)-2-[3-[[3-(4-methylphenyl)thiophen-2-yl]sulfonylamino]phenyl]cyclopropane-1-carboxylic acid
CID 69460071
ethyl (1S,6S)-4-[3-(methanesulfonamido)phenyl]-2-oxo-6-thiophen-2-ylcyclohex-3-ene-1-carboxylate
CID 1091966
ethyl (1R,6S)-4-[3-(methanesulfonamido)phenyl]-2-oxo-6-thiophen-2-ylcyclohex-3-ene-1-carboxylate
CID 1091967
ethyl (1S,6R)-4-[3-(methanesulfonamido)phenyl]-2-oxo-6-thiophen-2-ylcyclohex-3-ene-1-carboxylate
CID 1091968

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-(2-iodophenyl)-3-[2-(thiophen-2-ylsulfonylamino)phenyl]propanoate?
The IUPAC name of ethyl (3S)-3-(2-iodophenyl)-3-[2-(thiophen-2-ylsulfonylamino)phenyl]propanoate (CID 155932063) is ethyl (3S)-3-(2-iodophenyl)-3-[2-(thiophen-2-ylsulfonylamino)phenyl]propanoate.
What is the SMILES notation for ethyl (3S)-3-(2-iodophenyl)-3-[2-(thiophen-2-ylsulfonylamino)phenyl]propanoate?
The canonical SMILES for ethyl (3S)-3-(2-iodophenyl)-3-[2-(thiophen-2-ylsulfonylamino)phenyl]propanoate is CCOC(=O)C[C@H](c1ccccc1I)c1ccccc1NS(=O)(=O)c1cccs1.
What is the InChIKey of ethyl (3S)-3-(2-iodophenyl)-3-[2-(thiophen-2-ylsulfonylamino)phenyl]propanoate?
The InChIKey is WHKZZGJIFSZCAW-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H20INO4S2/c1-2-27-20(24)14-17(15-8-3-5-10-18(15)22)16-9-4-6-11-19(16)23-29(25,26)21-12-7-13-28-21/h3-13,17,23H,2,14H2,1H3/t17-/m1/s1.
What are the key properties of ethyl (3S)-3-(2-iodophenyl)-3-[2-(thiophen-2-ylsulfonylamino)phenyl]propanoate?
ethyl (3S)-3-(2-iodophenyl)-3-[2-(thiophen-2-ylsulfonylamino)phenyl]propanoate has a molecular weight of 541.43 g/mol, XLogP of 5.24, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-(2-iodophenyl)-3-[2-(thiophen-2-ylsulfonylamino)phenyl]propanoate is sourced from PubChem (CID 155932063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).