[4-(4-hydroxy-3,5-diiodobenzoyl)-2,6-diiodophenyl] 4-(dipropylsulfamoyl)benzoate

C26H23I4NO6S — CID 57016981

IUPAC[4-(4-hydroxy-3,5-diiodobenzoyl)-2,6-diiodophenyl] 4-(dipropylsulfamoyl)benzoate
SMILESCCCN(CCC)S(=O)(=O)c1ccc(C(=O)Oc2c(I)cc(C(=O)c3cc(I)c(O)c(I)c3)cc2I)cc1
InChIInChI=1S/C26H23I4NO6S/c1-3-9-31(10-4-2)38(35,36)18-7-5-15(6-8-18)26(34)37-25-21(29)13-17(14-22(25)30)23(32)16-11-19(27)24(33)20(28)12-16/h5-8,11-14,33H,3-4,9-10H2,1-2H3
InChIKeyGZSXEOWTGRSHPS-UHFFFAOYSA-N
MW985.15 g/mol
LogP7.07
Rot. Bonds10

About [4-(4-hydroxy-3,5-diiodobenzoyl)-2,6-diiodophenyl] 4-(dipropylsulfamoyl)benzoate

[4-(4-hydroxy-3,5-diiodobenzoyl)-2,6-diiodophenyl] 4-(dipropylsulfamoyl)benzoate (PubChem CID 57016981) has the molecular formula C26H23I4NO6S and a molecular weight of 985.15 g/mol. Its IUPAC name is [4-(4-hydroxy-3,5-diiodobenzoyl)-2,6-diiodophenyl] 4-(dipropylsulfamoyl)benzoate.

Molecular Properties

Compound Name[4-(4-hydroxy-3,5-diiodobenzoyl)-2,6-diiodophenyl] 4-(dipropylsulfamoyl)benzoate
PubChem CID57016981
Molecular FormulaC26H23I4NO6S
Molecular Weight985.15 g/mol
Exact Mass984.74
IUPAC Name[4-(4-hydroxy-3,5-diiodobenzoyl)-2,6-diiodophenyl] 4-(dipropylsulfamoyl)benzoate
SMILESCCCN(CCC)S(=O)(=O)c1ccc(C(=O)Oc2c(I)cc(C(=O)c3cc(I)c(O)c(I)c3)cc2I)cc1
InChIInChI=1S/C26H23I4NO6S/c1-3-9-31(10-4-2)38(35,36)18-7-5-15(6-8-18)26(34)37-25-21(29)13-17(14-22(25)30)23(32)16-11-19(27)24(33)20(28)12-16/h5-8,11-14,33H,3-4,9-10H2,1-2H3
InChIKeyGZSXEOWTGRSHPS-UHFFFAOYSA-N
XLogP7.07
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500985.15
LogP ≤ 57.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2,4,6-triiodophenyl) 4-(diethylsulfamoyl)benzoate
CID 4829259
4-propanoyl-N,N-dipropylbenzenesulfonamide
CID 70641695
(2,3,4,5,6-pentafluorophenyl) 4-(diethylsulfamoyl)benzoate
CID 19096174
4-(4-hydroxy-2,6-diiodophenoxy)carbonylbenzenesulfonic acid
CID 171055409
4-(2,4,6-triiodophenoxy)carbonylbenzenesulfonate
CID 171055412
[2-(diethylamino)-1,3-benzothiazol-6-yl] 4-(dipropylsulfamoyl)benzoate
CID 16873970
N-ethyl-4-hydroxy-N-propylbenzenesulfonamide
CID 43269048
(4-benzoylphenyl) 4-(diethylsulfamoyl)benzoate
CID 2678971
N-[4-(dipropylsulfamoyl)phenyl]-3-iodobenzamide
CID 1294575
[2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 4-(dipropylsulfamoyl)benzoate
CID 16873974
[4-(dioctylsulfamoyl)phenyl] 4-nitrobenzoate
CID 139645106
[benzoyl-(2-ethoxy-2-oxoethyl)amino]methyl 4-(dipropylsulfamoyl)benzoate
CID 56658535

Frequently Asked Questions

What is the IUPAC name of [4-(4-hydroxy-3,5-diiodobenzoyl)-2,6-diiodophenyl] 4-(dipropylsulfamoyl)benzoate?
The IUPAC name of [4-(4-hydroxy-3,5-diiodobenzoyl)-2,6-diiodophenyl] 4-(dipropylsulfamoyl)benzoate (CID 57016981) is [4-(4-hydroxy-3,5-diiodobenzoyl)-2,6-diiodophenyl] 4-(dipropylsulfamoyl)benzoate.
What is the SMILES notation for [4-(4-hydroxy-3,5-diiodobenzoyl)-2,6-diiodophenyl] 4-(dipropylsulfamoyl)benzoate?
The canonical SMILES for [4-(4-hydroxy-3,5-diiodobenzoyl)-2,6-diiodophenyl] 4-(dipropylsulfamoyl)benzoate is CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Oc2c(I)cc(C(=O)c3cc(I)c(O)c(I)c3)cc2I)cc1.
What is the InChIKey of [4-(4-hydroxy-3,5-diiodobenzoyl)-2,6-diiodophenyl] 4-(dipropylsulfamoyl)benzoate?
The InChIKey is GZSXEOWTGRSHPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23I4NO6S/c1-3-9-31(10-4-2)38(35,36)18-7-5-15(6-8-18)26(34)37-25-21(29)13-17(14-22(25)30)23(32)16-11-19(27)24(33)20(28)12-16/h5-8,11-14,33H,3-4,9-10H2,1-2H3.
What are the key properties of [4-(4-hydroxy-3,5-diiodobenzoyl)-2,6-diiodophenyl] 4-(dipropylsulfamoyl)benzoate?
[4-(4-hydroxy-3,5-diiodobenzoyl)-2,6-diiodophenyl] 4-(dipropylsulfamoyl)benzoate has a molecular weight of 985.15 g/mol, XLogP of 7.07, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-hydroxy-3,5-diiodobenzoyl)-2,6-diiodophenyl] 4-(dipropylsulfamoyl)benzoate is sourced from PubChem (CID 57016981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).