3-(2-methoxy-5-sulfamoylbenzoyl)oxypropyl 2-methoxy-5-sulfamoylbenzoate

C19H22N2O10S2 — CID 24683591

IUPAC3-(2-methoxy-5-sulfamoylbenzoyl)oxypropyl 2-methoxy-5-sulfamoylbenzoate
SMILESCOc1ccc(S(N)(=O)=O)cc1C(=O)OCCCOC(=O)c1cc(S(N)(=O)=O)ccc1OC
InChIInChI=1S/C19H22N2O10S2/c1-28-16-6-4-12(32(20,24)25)10-14(16)18(22)30-8-3-9-31-19(23)15-11-13(33(21,26)27)5-7-17(15)29-2/h4-7,10-11H,3,8-9H2,1-2H3,(H2,20,24,25)(H2,21,26,27)
InChIKeyCEPNSSWBVAIZMD-UHFFFAOYSA-N
MW502.52 g/mol
LogP0.40
Rot. Bonds10

About 3-(2-methoxy-5-sulfamoylbenzoyl)oxypropyl 2-methoxy-5-sulfamoylbenzoate

3-(2-methoxy-5-sulfamoylbenzoyl)oxypropyl 2-methoxy-5-sulfamoylbenzoate (PubChem CID 24683591) has the molecular formula C19H22N2O10S2 and a molecular weight of 502.52 g/mol. Its IUPAC name is 3-(2-methoxy-5-sulfamoylbenzoyl)oxypropyl 2-methoxy-5-sulfamoylbenzoate.

Molecular Properties

Compound Name3-(2-methoxy-5-sulfamoylbenzoyl)oxypropyl 2-methoxy-5-sulfamoylbenzoate
PubChem CID24683591
Molecular FormulaC19H22N2O10S2
Molecular Weight502.52 g/mol
Exact Mass502.07
IUPAC Name3-(2-methoxy-5-sulfamoylbenzoyl)oxypropyl 2-methoxy-5-sulfamoylbenzoate
SMILESCOc1ccc(S(N)(=O)=O)cc1C(=O)OCCCOC(=O)c1cc(S(N)(=O)=O)ccc1OC
InChIInChI=1S/C19H22N2O10S2/c1-28-16-6-4-12(32(20,24)25)10-14(16)18(22)30-8-3-9-31-19(23)15-11-13(33(21,26)27)5-7-17(15)29-2/h4-7,10-11H,3,8-9H2,1-2H3,(H2,20,24,25)(H2,21,26,27)
InChIKeyCEPNSSWBVAIZMD-UHFFFAOYSA-N
XLogP0.40
TPSA191.38 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.52
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxy-5-sulfamoylbenzoyl)oxypropyl 2-methoxy-5-sulfamoylbenzoate?
The IUPAC name of 3-(2-methoxy-5-sulfamoylbenzoyl)oxypropyl 2-methoxy-5-sulfamoylbenzoate (CID 24683591) is 3-(2-methoxy-5-sulfamoylbenzoyl)oxypropyl 2-methoxy-5-sulfamoylbenzoate.
What is the SMILES notation for 3-(2-methoxy-5-sulfamoylbenzoyl)oxypropyl 2-methoxy-5-sulfamoylbenzoate?
The canonical SMILES for 3-(2-methoxy-5-sulfamoylbenzoyl)oxypropyl 2-methoxy-5-sulfamoylbenzoate is COc1ccc(S(N)(=O)=O)cc1C(=O)OCCCOC(=O)c1cc(S(N)(=O)=O)ccc1OC.
What is the InChIKey of 3-(2-methoxy-5-sulfamoylbenzoyl)oxypropyl 2-methoxy-5-sulfamoylbenzoate?
The InChIKey is CEPNSSWBVAIZMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O10S2/c1-28-16-6-4-12(32(20,24)25)10-14(16)18(22)30-8-3-9-31-19(23)15-11-13(33(21,26)27)5-7-17(15)29-2/h4-7,10-11H,3,8-9H2,1-2H3,(H2,20,24,25)(H2,21,26,27).
What are the key properties of 3-(2-methoxy-5-sulfamoylbenzoyl)oxypropyl 2-methoxy-5-sulfamoylbenzoate?
3-(2-methoxy-5-sulfamoylbenzoyl)oxypropyl 2-methoxy-5-sulfamoylbenzoate has a molecular weight of 502.52 g/mol, XLogP of 0.40, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxy-5-sulfamoylbenzoyl)oxypropyl 2-methoxy-5-sulfamoylbenzoate is sourced from PubChem (CID 24683591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).