(3,3-dimethyl-2-oxobutyl) 3-[(4-iodophenyl)sulfamoyl]benzoate

C19H20INO5S — CID 25040301

IUPAC(3,3-dimethyl-2-oxobutyl) 3-[(4-iodophenyl)sulfamoyl]benzoate
SMILESCC(C)(C)C(=O)COC(=O)c1cccc(S(=O)(=O)Nc2ccc(I)cc2)c1
InChIInChI=1S/C19H20INO5S/c1-19(2,3)17(22)12-26-18(23)13-5-4-6-16(11-13)27(24,25)21-15-9-7-14(20)8-10-15/h4-11,21H,12H2,1-3H3
InChIKeyBMWKVAYWNZFLBO-UHFFFAOYSA-N
MW501.34 g/mol
LogP3.86
Rot. Bonds6

About (3,3-dimethyl-2-oxobutyl) 3-[(4-iodophenyl)sulfamoyl]benzoate

(3,3-dimethyl-2-oxobutyl) 3-[(4-iodophenyl)sulfamoyl]benzoate (PubChem CID 25040301) has the molecular formula C19H20INO5S and a molecular weight of 501.34 g/mol. Its IUPAC name is (3,3-dimethyl-2-oxobutyl) 3-[(4-iodophenyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name(3,3-dimethyl-2-oxobutyl) 3-[(4-iodophenyl)sulfamoyl]benzoate
PubChem CID25040301
Molecular FormulaC19H20INO5S
Molecular Weight501.34 g/mol
Exact Mass501.01
IUPAC Name(3,3-dimethyl-2-oxobutyl) 3-[(4-iodophenyl)sulfamoyl]benzoate
SMILESCC(C)(C)C(=O)COC(=O)c1cccc(S(=O)(=O)Nc2ccc(I)cc2)c1
InChIInChI=1S/C19H20INO5S/c1-19(2,3)17(22)12-26-18(23)13-5-4-6-16(11-13)27(24,25)21-15-9-7-14(20)8-10-15/h4-11,21H,12H2,1-3H3
InChIKeyBMWKVAYWNZFLBO-UHFFFAOYSA-N
XLogP3.86
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.34
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3,3-dimethyl-2-oxobutyl) 4-[(3,4-difluorophenyl)sulfonylamino]benzoate
CID 25048331
(3,3-dimethyl-2-oxobutyl) 4-[(4-acetylphenyl)sulfonylamino]benzoate
CID 7741006
ethyl 3-(phenylsulfamoyl)benzoate
CID 100552593
(3,3-dimethyl-2-oxobutyl) 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate
CID 2436752
methyl 3-[(4-aminophenyl)sulfamoyl]benzoate
CID 21060733
(3,3-dimethyl-2-oxobutyl) 5-[(4-bromophenyl)sulfamoyl]-2-chlorobenzoate
CID 16560895
[2-(3-methylbutan-2-ylamino)-2-oxoethyl] 3-[(4-methoxyphenyl)sulfamoyl]benzoate
CID 42968334
[2-oxo-2-(pentan-3-ylamino)ethyl] 3-[(4-fluorophenyl)sulfamoyl]benzoate
CID 2584155
methyl 3-[(4-iodophenyl)sulfonylamino]benzoate
CID 43423389
[2-(3-fluoroanilino)-2-oxoethyl] 3-[(4-fluorophenyl)sulfamoyl]benzoate
CID 2584096
(3,3-dimethyl-2-oxobutyl) 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate
CID 7536796
[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 3-[(4-fluorophenyl)sulfamoyl]benzoate
CID 2631595

Frequently Asked Questions

What is the IUPAC name of (3,3-dimethyl-2-oxobutyl) 3-[(4-iodophenyl)sulfamoyl]benzoate?
The IUPAC name of (3,3-dimethyl-2-oxobutyl) 3-[(4-iodophenyl)sulfamoyl]benzoate (CID 25040301) is (3,3-dimethyl-2-oxobutyl) 3-[(4-iodophenyl)sulfamoyl]benzoate.
What is the SMILES notation for (3,3-dimethyl-2-oxobutyl) 3-[(4-iodophenyl)sulfamoyl]benzoate?
The canonical SMILES for (3,3-dimethyl-2-oxobutyl) 3-[(4-iodophenyl)sulfamoyl]benzoate is CC(C)(C)C(=O)COC(=O)c1cccc(S(=O)(=O)Nc2ccc(I)cc2)c1.
What is the InChIKey of (3,3-dimethyl-2-oxobutyl) 3-[(4-iodophenyl)sulfamoyl]benzoate?
The InChIKey is BMWKVAYWNZFLBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20INO5S/c1-19(2,3)17(22)12-26-18(23)13-5-4-6-16(11-13)27(24,25)21-15-9-7-14(20)8-10-15/h4-11,21H,12H2,1-3H3.
What are the key properties of (3,3-dimethyl-2-oxobutyl) 3-[(4-iodophenyl)sulfamoyl]benzoate?
(3,3-dimethyl-2-oxobutyl) 3-[(4-iodophenyl)sulfamoyl]benzoate has a molecular weight of 501.34 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-dimethyl-2-oxobutyl) 3-[(4-iodophenyl)sulfamoyl]benzoate is sourced from PubChem (CID 25040301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).