ethyl (3S)-3-[2-(benzenesulfonamido)-5-methylphenyl]-3-(2-iodo-5-methylphenyl)propanoate

C25H26INO4S — CID 155932068

IUPACethyl (3S)-3-[2-(benzenesulfonamido)-5-methylphenyl]-3-(2-iodo-5-methylphenyl)propanoate
SMILESCCOC(=O)C[C@H](c1cc(C)ccc1I)c1cc(C)ccc1NS(=O)(=O)c1ccccc1
InChIInChI=1S/C25H26INO4S/c1-4-31-25(28)16-20(21-14-17(2)10-12-23(21)26)22-15-18(3)11-13-24(22)27-32(29,30)19-8-6-5-7-9-19/h5-15,20,27H,4,16H2,1-3H3/t20-/m1/s1
InChIKeyOQDAPZHRQXSEOK-HXUWFJFHSA-N
MW563.46 g/mol
LogP5.79
Rot. Bonds8

About ethyl (3S)-3-[2-(benzenesulfonamido)-5-methylphenyl]-3-(2-iodo-5-methylphenyl)propanoate

ethyl (3S)-3-[2-(benzenesulfonamido)-5-methylphenyl]-3-(2-iodo-5-methylphenyl)propanoate (PubChem CID 155932068) has the molecular formula C25H26INO4S and a molecular weight of 563.46 g/mol. Its IUPAC name is ethyl (3S)-3-[2-(benzenesulfonamido)-5-methylphenyl]-3-(2-iodo-5-methylphenyl)propanoate.

Molecular Properties

Compound Nameethyl (3S)-3-[2-(benzenesulfonamido)-5-methylphenyl]-3-(2-iodo-5-methylphenyl)propanoate
PubChem CID155932068
Molecular FormulaC25H26INO4S
Molecular Weight563.46 g/mol
Exact Mass563.06
IUPAC Nameethyl (3S)-3-[2-(benzenesulfonamido)-5-methylphenyl]-3-(2-iodo-5-methylphenyl)propanoate
SMILESCCOC(=O)C[C@H](c1cc(C)ccc1I)c1cc(C)ccc1NS(=O)(=O)c1ccccc1
InChIInChI=1S/C25H26INO4S/c1-4-31-25(28)16-20(21-14-17(2)10-12-23(21)26)22-15-18(3)11-13-24(22)27-32(29,30)19-8-6-5-7-9-19/h5-15,20,27H,4,16H2,1-3H3/t20-/m1/s1
InChIKeyOQDAPZHRQXSEOK-HXUWFJFHSA-N
XLogP5.79
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.46
LogP ≤ 55.79
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

5-(4-Benzenesulfonylamino-phenyl)-3-(3-carbamimidoyl-phenyl)-pentanoic acid methyl ester
CID 10504366
Ethyl 2-[3-[[4-(2,4-difluorophenyl)phenyl]sulfonylamino]phenyl]acetate
CID 59571922
Ethyl 7-[3-[[2,6-dimethyl-4-(trifluoromethyl)phenyl]sulfamoyl]phenyl]heptanoate
CID 134247426
Ethyl 2-[3-[[4-(4-fluoro-2-methylphenyl)phenyl]sulfonylamino]phenyl]acetate
CID 145477050
Ethyl 4-(4-((4-methylphenyl)sulfonamido)phenyl)butanoate
CID 102487727
Methyl 3-[4-[(4-methylphenyl)sulfonylamino]-5,8-dihydronaphthalen-1-yl]propanoate
CID 135018003
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-(benzylsulfonylamino)phenyl]-3-(2-iodophenyl)propanoate
CID 155932066

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[2-(benzenesulfonamido)-5-methylphenyl]-3-(2-iodo-5-methylphenyl)propanoate?
The IUPAC name of ethyl (3S)-3-[2-(benzenesulfonamido)-5-methylphenyl]-3-(2-iodo-5-methylphenyl)propanoate (CID 155932068) is ethyl (3S)-3-[2-(benzenesulfonamido)-5-methylphenyl]-3-(2-iodo-5-methylphenyl)propanoate.
What is the SMILES notation for ethyl (3S)-3-[2-(benzenesulfonamido)-5-methylphenyl]-3-(2-iodo-5-methylphenyl)propanoate?
The canonical SMILES for ethyl (3S)-3-[2-(benzenesulfonamido)-5-methylphenyl]-3-(2-iodo-5-methylphenyl)propanoate is CCOC(=O)C[C@H](c1cc(C)ccc1I)c1cc(C)ccc1NS(=O)(=O)c1ccccc1.
What is the InChIKey of ethyl (3S)-3-[2-(benzenesulfonamido)-5-methylphenyl]-3-(2-iodo-5-methylphenyl)propanoate?
The InChIKey is OQDAPZHRQXSEOK-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H26INO4S/c1-4-31-25(28)16-20(21-14-17(2)10-12-23(21)26)22-15-18(3)11-13-24(22)27-32(29,30)19-8-6-5-7-9-19/h5-15,20,27H,4,16H2,1-3H3/t20-/m1/s1.
What are the key properties of ethyl (3S)-3-[2-(benzenesulfonamido)-5-methylphenyl]-3-(2-iodo-5-methylphenyl)propanoate?
ethyl (3S)-3-[2-(benzenesulfonamido)-5-methylphenyl]-3-(2-iodo-5-methylphenyl)propanoate has a molecular weight of 563.46 g/mol, XLogP of 5.79, 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)-5-methylphenyl]-3-(2-iodo-5-methylphenyl)propanoate is sourced from PubChem (CID 155932068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).