ethyl 4-[(4-iodophenyl)sulfamoyl]benzoate

C15H14INO4S — CID 26967680

IUPACethyl 4-[(4-iodophenyl)sulfamoyl]benzoate
SMILESCCOC(=O)c1ccc(S(=O)(=O)Nc2ccc(I)cc2)cc1
InChIInChI=1S/C15H14INO4S/c1-2-21-15(18)11-3-9-14(10-4-11)22(19,20)17-13-7-5-12(16)6-8-13/h3-10,17H,2H2,1H3
InChIKeyRDZFKWPNUQOAQQ-UHFFFAOYSA-N
MW431.25 g/mol
LogP3.27
Rot. Bonds5

About ethyl 4-[(4-iodophenyl)sulfamoyl]benzoate

ethyl 4-[(4-iodophenyl)sulfamoyl]benzoate (PubChem CID 26967680) has the molecular formula C15H14INO4S and a molecular weight of 431.25 g/mol. Its IUPAC name is ethyl 4-[(4-iodophenyl)sulfamoyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[(4-iodophenyl)sulfamoyl]benzoate
PubChem CID26967680
Molecular FormulaC15H14INO4S
Molecular Weight431.25 g/mol
Exact Mass430.97
IUPAC Nameethyl 4-[(4-iodophenyl)sulfamoyl]benzoate
SMILESCCOC(=O)c1ccc(S(=O)(=O)Nc2ccc(I)cc2)cc1
InChIInChI=1S/C15H14INO4S/c1-2-21-15(18)11-3-9-14(10-4-11)22(19,20)17-13-7-5-12(16)6-8-13/h3-10,17H,2H2,1H3
InChIKeyRDZFKWPNUQOAQQ-UHFFFAOYSA-N
XLogP3.27
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.25
LogP ≤ 53.27
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 4-[4-[(4-methylphenyl)sulfonylamino]phenyl]benzoate
CID 169371543
ethyl 4-[(4-fluorophenyl)sulfonylamino]benzoate
CID 796321
ethyl 4-[[4-(2-methoxy-2-oxoethoxy)phenyl]sulfonylamino]benzoate
CID 1308869
ethyl 4-[[4-(prop-2-enylcarbamoyl)phenyl]sulfonylamino]benzoate
CID 109058528
ethyl 4-[[4-(6-ethylsulfonylpyridazin-3-yl)phenyl]sulfamoyl]benzoate
CID 41159416
ethyl 4-(hydrazinesulfonyl)benzoate
CID 19755145
5-[(4-ethoxycarbonylphenyl)sulfamoyl]-2-hydroxybenzoic acid
CID 25037422
(2-amino-2-oxoethyl) 4-[(4-methylphenyl)sulfamoyl]benzoate
CID 2511957
ethyl 4-[(4-iodobenzoyl)amino]benzoate
CID 1372273
ethyl 4-(1,3-benzodioxol-5-ylsulfamoyl)benzoate
CID 2106204
4-ethyl-N-(4-iodophenyl)benzenesulfonamide
CID 1305687
4-[(4-iodophenyl)sulfonylamino]benzoate
CID 7312166

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4-iodophenyl)sulfamoyl]benzoate?
The IUPAC name of ethyl 4-[(4-iodophenyl)sulfamoyl]benzoate (CID 26967680) is ethyl 4-[(4-iodophenyl)sulfamoyl]benzoate.
What is the SMILES notation for ethyl 4-[(4-iodophenyl)sulfamoyl]benzoate?
The canonical SMILES for ethyl 4-[(4-iodophenyl)sulfamoyl]benzoate is CCOC(=O)c1ccc(S(=O)(=O)Nc2ccc(I)cc2)cc1.
What is the InChIKey of ethyl 4-[(4-iodophenyl)sulfamoyl]benzoate?
The InChIKey is RDZFKWPNUQOAQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14INO4S/c1-2-21-15(18)11-3-9-14(10-4-11)22(19,20)17-13-7-5-12(16)6-8-13/h3-10,17H,2H2,1H3.
What are the key properties of ethyl 4-[(4-iodophenyl)sulfamoyl]benzoate?
ethyl 4-[(4-iodophenyl)sulfamoyl]benzoate has a molecular weight of 431.25 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4-iodophenyl)sulfamoyl]benzoate is sourced from PubChem (CID 26967680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).