ethyl 4-[[2-hydroxy-5-[(4-methoxyphenyl)sulfamoyl]phenyl]sulfamoyl]benzoate

C22H22N2O8S2 — CID 5019635

IUPACethyl 4-[[2-hydroxy-5-[(4-methoxyphenyl)sulfamoyl]phenyl]sulfamoyl]benzoate
SMILESCCOC(=O)c1ccc(S(=O)(=O)Nc2cc(S(=O)(=O)Nc3ccc(OC)cc3)ccc2O)cc1
InChIInChI=1S/C22H22N2O8S2/c1-3-32-22(26)15-4-10-18(11-5-15)33(27,28)24-20-14-19(12-13-21(20)25)34(29,30)23-16-6-8-17(31-2)9-7-16/h4-14,23-25H,3H2,1-2H3
InChIKeyCNZVLQSIZODHBF-UHFFFAOYSA-N
MW506.56 g/mol
LogP3.18
Rot. Bonds9

About ethyl 4-[[2-hydroxy-5-[(4-methoxyphenyl)sulfamoyl]phenyl]sulfamoyl]benzoate

ethyl 4-[[2-hydroxy-5-[(4-methoxyphenyl)sulfamoyl]phenyl]sulfamoyl]benzoate (PubChem CID 5019635) has the molecular formula C22H22N2O8S2 and a molecular weight of 506.56 g/mol. Its IUPAC name is ethyl 4-[[2-hydroxy-5-[(4-methoxyphenyl)sulfamoyl]phenyl]sulfamoyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-hydroxy-5-[(4-methoxyphenyl)sulfamoyl]phenyl]sulfamoyl]benzoate
PubChem CID5019635
Molecular FormulaC22H22N2O8S2
Molecular Weight506.56 g/mol
Exact Mass506.08
IUPAC Nameethyl 4-[[2-hydroxy-5-[(4-methoxyphenyl)sulfamoyl]phenyl]sulfamoyl]benzoate
SMILESCCOC(=O)c1ccc(S(=O)(=O)Nc2cc(S(=O)(=O)Nc3ccc(OC)cc3)ccc2O)cc1
InChIInChI=1S/C22H22N2O8S2/c1-3-32-22(26)15-4-10-18(11-5-15)33(27,28)24-20-14-19(12-13-21(20)25)34(29,30)23-16-6-8-17(31-2)9-7-16/h4-14,23-25H,3H2,1-2H3
InChIKeyCNZVLQSIZODHBF-UHFFFAOYSA-N
XLogP3.18
TPSA148.10 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.56
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-hydroxy-5-[(4-methoxyphenyl)sulfamoyl]phenyl]sulfamoyl]benzoate?
The IUPAC name of ethyl 4-[[2-hydroxy-5-[(4-methoxyphenyl)sulfamoyl]phenyl]sulfamoyl]benzoate (CID 5019635) is ethyl 4-[[2-hydroxy-5-[(4-methoxyphenyl)sulfamoyl]phenyl]sulfamoyl]benzoate.
What is the SMILES notation for ethyl 4-[[2-hydroxy-5-[(4-methoxyphenyl)sulfamoyl]phenyl]sulfamoyl]benzoate?
The canonical SMILES for ethyl 4-[[2-hydroxy-5-[(4-methoxyphenyl)sulfamoyl]phenyl]sulfamoyl]benzoate is CCOC(=O)c1ccc(S(=O)(=O)Nc2cc(S(=O)(=O)Nc3ccc(OC)cc3)ccc2O)cc1.
What is the InChIKey of ethyl 4-[[2-hydroxy-5-[(4-methoxyphenyl)sulfamoyl]phenyl]sulfamoyl]benzoate?
The InChIKey is CNZVLQSIZODHBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O8S2/c1-3-32-22(26)15-4-10-18(11-5-15)33(27,28)24-20-14-19(12-13-21(20)25)34(29,30)23-16-6-8-17(31-2)9-7-16/h4-14,23-25H,3H2,1-2H3.
What are the key properties of ethyl 4-[[2-hydroxy-5-[(4-methoxyphenyl)sulfamoyl]phenyl]sulfamoyl]benzoate?
ethyl 4-[[2-hydroxy-5-[(4-methoxyphenyl)sulfamoyl]phenyl]sulfamoyl]benzoate has a molecular weight of 506.56 g/mol, XLogP of 3.18, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-hydroxy-5-[(4-methoxyphenyl)sulfamoyl]phenyl]sulfamoyl]benzoate is sourced from PubChem (CID 5019635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).