S-[2-[4-[[4-(3-iodo-5-methylphenyl)phenyl]sulfonylamino]phenyl]-2-oxoethyl] ethanethioate

C23H20INO4S2 — CID 89220456

IUPACS-[2-[4-[[4-(3-iodo-5-methylphenyl)phenyl]sulfonylamino]phenyl]-2-oxoethyl] ethanethioate
SMILESCC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2ccc(-c3cc(C)cc(I)c3)cc2)cc1
InChIInChI=1S/C23H20INO4S2/c1-15-11-19(13-20(24)12-15)17-5-9-22(10-6-17)31(28,29)25-21-7-3-18(4-8-21)23(27)14-30-16(2)26/h3-13,25H,14H2,1-2H3
InChIKeyLCHJQKWDLAMTJV-UHFFFAOYSA-N
MW565.45 g/mol
LogP5.53
Rot. Bonds7

About S-[2-[4-[[4-(3-iodo-5-methylphenyl)phenyl]sulfonylamino]phenyl]-2-oxoethyl] ethanethioate

S-[2-[4-[[4-(3-iodo-5-methylphenyl)phenyl]sulfonylamino]phenyl]-2-oxoethyl] ethanethioate (PubChem CID 89220456) has the molecular formula C23H20INO4S2 and a molecular weight of 565.45 g/mol. Its IUPAC name is S-[2-[4-[[4-(3-iodo-5-methylphenyl)phenyl]sulfonylamino]phenyl]-2-oxoethyl] ethanethioate.

Molecular Properties

Compound NameS-[2-[4-[[4-(3-iodo-5-methylphenyl)phenyl]sulfonylamino]phenyl]-2-oxoethyl] ethanethioate
PubChem CID89220456
Molecular FormulaC23H20INO4S2
Molecular Weight565.45 g/mol
Exact Mass564.99
IUPAC NameS-[2-[4-[[4-(3-iodo-5-methylphenyl)phenyl]sulfonylamino]phenyl]-2-oxoethyl] ethanethioate
SMILESCC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2ccc(-c3cc(C)cc(I)c3)cc2)cc1
InChIInChI=1S/C23H20INO4S2/c1-15-11-19(13-20(24)12-15)17-5-9-22(10-6-17)31(28,29)25-21-7-3-18(4-8-21)23(27)14-30-16(2)26/h3-13,25H,14H2,1-2H3
InChIKeyLCHJQKWDLAMTJV-UHFFFAOYSA-N
XLogP5.53
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.45
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

S-[2-[4-[(4-fluoro-3-methylphenyl)sulfamoyl]phenyl]-2-oxoethyl] ethanethioate
CID 11603343
S-[2-oxo-2-[4-[(4-thiophen-2-ylphenyl)sulfonylamino]phenyl]ethyl] ethanethioate
CID 58599182
S-[2-[4-[(3-fluorophenyl)sulfamoyl]phenyl]-2-oxoethyl] ethanethioate
CID 11689172
S-[2-oxo-2-[4-(pyrimidin-5-ylsulfonylamino)phenyl]ethyl] ethanethioate
CID 11624484
S-[2-[4-[(5-chloronaphthalen-2-yl)sulfonylamino]phenyl]-2-oxoethyl] ethanethioate
CID 11553823
N-(4-methylphenyl)-4-[4-[(4-methylphenyl)sulfamoyl]phenyl]benzenesulfonamide
CID 4994558
N-[4-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylphenyl]-4-methylbenzenesulfonamide
CID 22778694
ethyl 4-[4-[(4-methylphenyl)sulfonylamino]phenyl]benzoate
CID 169371543
S-[2-[4-[(1,2-dimethylimidazol-4-yl)sulfonylamino]phenyl]-2-oxoethyl] ethanethioate
CID 11559682
4-methyl-N-[2-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanyl-1,3-benzothiazol-6-yl]benzenesulfonamide
CID 124530269
S-[2-oxo-2-[4-[[3-(trifluoromethyl)-2,3-dihydro-1H-inden-5-yl]sulfonylamino]phenyl]ethyl] ethanethioate
CID 11547054
4-[(4-methylphenyl)sulfonylamino]benzamide
CID 837332

Frequently Asked Questions

What is the IUPAC name of S-[2-[4-[[4-(3-iodo-5-methylphenyl)phenyl]sulfonylamino]phenyl]-2-oxoethyl] ethanethioate?
The IUPAC name of S-[2-[4-[[4-(3-iodo-5-methylphenyl)phenyl]sulfonylamino]phenyl]-2-oxoethyl] ethanethioate (CID 89220456) is S-[2-[4-[[4-(3-iodo-5-methylphenyl)phenyl]sulfonylamino]phenyl]-2-oxoethyl] ethanethioate.
What is the SMILES notation for S-[2-[4-[[4-(3-iodo-5-methylphenyl)phenyl]sulfonylamino]phenyl]-2-oxoethyl] ethanethioate?
The canonical SMILES for S-[2-[4-[[4-(3-iodo-5-methylphenyl)phenyl]sulfonylamino]phenyl]-2-oxoethyl] ethanethioate is CC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2ccc(-c3cc(C)cc(I)c3)cc2)cc1.
What is the InChIKey of S-[2-[4-[[4-(3-iodo-5-methylphenyl)phenyl]sulfonylamino]phenyl]-2-oxoethyl] ethanethioate?
The InChIKey is LCHJQKWDLAMTJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20INO4S2/c1-15-11-19(13-20(24)12-15)17-5-9-22(10-6-17)31(28,29)25-21-7-3-18(4-8-21)23(27)14-30-16(2)26/h3-13,25H,14H2,1-2H3.
What are the key properties of S-[2-[4-[[4-(3-iodo-5-methylphenyl)phenyl]sulfonylamino]phenyl]-2-oxoethyl] ethanethioate?
S-[2-[4-[[4-(3-iodo-5-methylphenyl)phenyl]sulfonylamino]phenyl]-2-oxoethyl] ethanethioate has a molecular weight of 565.45 g/mol, XLogP of 5.53, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[4-[[4-(3-iodo-5-methylphenyl)phenyl]sulfonylamino]phenyl]-2-oxoethyl] ethanethioate is sourced from PubChem (CID 89220456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).