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

C24H24INO4S — CID 155932062

IUPACethyl (3S)-3-(2-iodophenyl)-3-[2-[(2-methylphenyl)sulfonylamino]phenyl]propanoate
SMILESCCOC(=O)C[C@H](c1ccccc1I)c1ccccc1NS(=O)(=O)c1ccccc1C
InChIInChI=1S/C24H24INO4S/c1-3-30-24(27)16-20(18-11-5-7-13-21(18)25)19-12-6-8-14-22(19)26-31(28,29)23-15-9-4-10-17(23)2/h4-15,20,26H,3,16H2,1-2H3/t20-/m1/s1
InChIKeyDZJTXIBEMIVJOV-HXUWFJFHSA-N
MW549.43 g/mol
LogP5.49
Rot. Bonds8

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

ethyl (3S)-3-(2-iodophenyl)-3-[2-[(2-methylphenyl)sulfonylamino]phenyl]propanoate (PubChem CID 155932062) has the molecular formula C24H24INO4S and a molecular weight of 549.43 g/mol. Its IUPAC name is ethyl (3S)-3-(2-iodophenyl)-3-[2-[(2-methylphenyl)sulfonylamino]phenyl]propanoate.

Molecular Properties

Compound Nameethyl (3S)-3-(2-iodophenyl)-3-[2-[(2-methylphenyl)sulfonylamino]phenyl]propanoate
PubChem CID155932062
Molecular FormulaC24H24INO4S
Molecular Weight549.43 g/mol
Exact Mass549.05
IUPAC Nameethyl (3S)-3-(2-iodophenyl)-3-[2-[(2-methylphenyl)sulfonylamino]phenyl]propanoate
SMILESCCOC(=O)C[C@H](c1ccccc1I)c1ccccc1NS(=O)(=O)c1ccccc1C
InChIInChI=1S/C24H24INO4S/c1-3-30-24(27)16-20(18-11-5-7-13-21(18)25)19-12-6-8-14-22(19)26-31(28,29)23-15-9-4-10-17(23)2/h4-15,20,26H,3,16H2,1-2H3/t20-/m1/s1
InChIKeyDZJTXIBEMIVJOV-HXUWFJFHSA-N
XLogP5.49
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.43
LogP ≤ 55.49
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-(4-fluoro-2-methylphenyl)phenyl]sulfonylamino]phenyl]acetate
CID 145477050
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-(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
Methyl 5-[4-(anilinosulfonyl)phenyl]-2-[2-(4-ethylphenyl)ethyl]pentanoate
CID 44125873
Ethyl 2-[[4-(benzenesulfonamido)phenyl]methyl]-3-methylbutanoate
CID 58974299
Methyl 5-[3-[(4-methylphenyl)sulfonylamino]phenyl]-2-(2-phenylethyl)pentanoate
CID 67188356
Methyl 4-[(3-amino-4-phenylphenyl)sulfonylamino]cyclohexane-1-carboxylate
CID 67208108

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-(2-iodophenyl)-3-[2-[(2-methylphenyl)sulfonylamino]phenyl]propanoate?
The IUPAC name of ethyl (3S)-3-(2-iodophenyl)-3-[2-[(2-methylphenyl)sulfonylamino]phenyl]propanoate (CID 155932062) is ethyl (3S)-3-(2-iodophenyl)-3-[2-[(2-methylphenyl)sulfonylamino]phenyl]propanoate.
What is the SMILES notation for ethyl (3S)-3-(2-iodophenyl)-3-[2-[(2-methylphenyl)sulfonylamino]phenyl]propanoate?
The canonical SMILES for ethyl (3S)-3-(2-iodophenyl)-3-[2-[(2-methylphenyl)sulfonylamino]phenyl]propanoate is CCOC(=O)C[C@H](c1ccccc1I)c1ccccc1NS(=O)(=O)c1ccccc1C.
What is the InChIKey of ethyl (3S)-3-(2-iodophenyl)-3-[2-[(2-methylphenyl)sulfonylamino]phenyl]propanoate?
The InChIKey is DZJTXIBEMIVJOV-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H24INO4S/c1-3-30-24(27)16-20(18-11-5-7-13-21(18)25)19-12-6-8-14-22(19)26-31(28,29)23-15-9-4-10-17(23)2/h4-15,20,26H,3,16H2,1-2H3/t20-/m1/s1.
What are the key properties of ethyl (3S)-3-(2-iodophenyl)-3-[2-[(2-methylphenyl)sulfonylamino]phenyl]propanoate?
ethyl (3S)-3-(2-iodophenyl)-3-[2-[(2-methylphenyl)sulfonylamino]phenyl]propanoate has a molecular weight of 549.43 g/mol, XLogP of 5.49, 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-[(2-methylphenyl)sulfonylamino]phenyl]propanoate is sourced from PubChem (CID 155932062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).