[5-(diethylamino)-2-[2-(2-iodophenyl)acetyl]phenyl] benzenesulfonate

C24H24INO4S — CID 11763347

IUPAC[5-(diethylamino)-2-[2-(2-iodophenyl)acetyl]phenyl] benzenesulfonate
SMILESCCN(CC)c1ccc(C(=O)Cc2ccccc2I)c(OS(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C24H24INO4S/c1-3-26(4-2)19-14-15-21(23(27)16-18-10-8-9-13-22(18)25)24(17-19)30-31(28,29)20-11-6-5-7-12-20/h5-15,17H,3-4,16H2,1-2H3
InChIKeyNIHCYQGAJDTRLF-UHFFFAOYSA-N
MW549.43 g/mol
LogP5.33
Rot. Bonds9

About [5-(diethylamino)-2-[2-(2-iodophenyl)acetyl]phenyl] benzenesulfonate

[5-(diethylamino)-2-[2-(2-iodophenyl)acetyl]phenyl] benzenesulfonate (PubChem CID 11763347) has the molecular formula C24H24INO4S and a molecular weight of 549.43 g/mol. Its IUPAC name is [5-(diethylamino)-2-[2-(2-iodophenyl)acetyl]phenyl] benzenesulfonate.

Molecular Properties

Compound Name[5-(diethylamino)-2-[2-(2-iodophenyl)acetyl]phenyl] benzenesulfonate
PubChem CID11763347
Molecular FormulaC24H24INO4S
Molecular Weight549.43 g/mol
Exact Mass549.05
IUPAC Name[5-(diethylamino)-2-[2-(2-iodophenyl)acetyl]phenyl] benzenesulfonate
SMILESCCN(CC)c1ccc(C(=O)Cc2ccccc2I)c(OS(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C24H24INO4S/c1-3-26(4-2)19-14-15-21(23(27)16-18-10-8-9-13-22(18)25)24(17-19)30-31(28,29)20-11-6-5-7-12-20/h5-15,17H,3-4,16H2,1-2H3
InChIKeyNIHCYQGAJDTRLF-UHFFFAOYSA-N
XLogP5.33
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.43
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

4-(N-benzyl-[1,1''-biphenyl]-4-ylsulfonamido)-2-hydroxybenzoic acid
CID 126480756
2-hydroxy-4-(N-isobutyl-[1,1''-biphenyl]-4-ylsulfonamido) benzoic acid
CID 135238741
4-(N-cyclopentyl-[1,1''-biphenyl]-4-ylsulfonamido)-2-hydroxybenzoic acid
CID 135238751
2-hydroxy-4-(N-isobutylphenyl-sulfonamido) benzoic acid
CID 126480887
N-(2-benzoyl-3-hydroxyphenyl)-N-ethyl-4-methylbenzenesulfonamide
CID 135030469
5-(Diethylamino)-2-{[1-(3-fluorophenyl)-N-(propan-2-YL)formamido]methyl}phenyl 3-(trifluoromethyl)benzene-1-sulfonate
CID 83272898
5-(Diethylamino)-2-{[1-(2-fluorophenyl)-N-(propan-2-YL)formamido]methyl}phenyl 3-(trifluoromethyl)benzene-1-sulfonate
CID 83272901
2-[4-[(E)-3-(4-acetamido-2-hydroxyphenyl)-3-oxoprop-1-enyl]-N-methylanilino]ethyl 4-methylbenzenesulfonate
CID 172639895
Methanone, [4-(diethylamino)-2-hydroxyphenyl]phenyl-
CID 12068463
1-[4-(Diethylamino)-2-hydroxyphenyl]-2-phenylethane-1,2-dione
CID 18475187
[5-(Diethylamino)-2-formylphenyl] butane-1-sulfonate
CID 54451050
2-[4-(Diethylamino)-2-hydroxybenzoyl]benzoyl iodide
CID 89216675

Frequently Asked Questions

What is the IUPAC name of [5-(diethylamino)-2-[2-(2-iodophenyl)acetyl]phenyl] benzenesulfonate?
The IUPAC name of [5-(diethylamino)-2-[2-(2-iodophenyl)acetyl]phenyl] benzenesulfonate (CID 11763347) is [5-(diethylamino)-2-[2-(2-iodophenyl)acetyl]phenyl] benzenesulfonate.
What is the SMILES notation for [5-(diethylamino)-2-[2-(2-iodophenyl)acetyl]phenyl] benzenesulfonate?
The canonical SMILES for [5-(diethylamino)-2-[2-(2-iodophenyl)acetyl]phenyl] benzenesulfonate is CCN(CC)c1ccc(C(=O)Cc2ccccc2I)c(OS(=O)(=O)c2ccccc2)c1.
What is the InChIKey of [5-(diethylamino)-2-[2-(2-iodophenyl)acetyl]phenyl] benzenesulfonate?
The InChIKey is NIHCYQGAJDTRLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24INO4S/c1-3-26(4-2)19-14-15-21(23(27)16-18-10-8-9-13-22(18)25)24(17-19)30-31(28,29)20-11-6-5-7-12-20/h5-15,17H,3-4,16H2,1-2H3.
What are the key properties of [5-(diethylamino)-2-[2-(2-iodophenyl)acetyl]phenyl] benzenesulfonate?
[5-(diethylamino)-2-[2-(2-iodophenyl)acetyl]phenyl] benzenesulfonate has a molecular weight of 549.43 g/mol, XLogP of 5.33, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(diethylamino)-2-[2-(2-iodophenyl)acetyl]phenyl] benzenesulfonate is sourced from PubChem (CID 11763347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).