benzyl 4-[acridin-9-yloxycarbonyl-(4-methoxyphenyl)sulfamoyl]benzoate

C35H26N2O7S — CID 22076562

IUPACbenzyl 4-[acridin-9-yloxycarbonyl-(4-methoxyphenyl)sulfamoyl]benzoate
SMILESCOc1ccc(N(C(=O)Oc2c3ccccc3nc3ccccc23)S(=O)(=O)c2ccc(C(=O)OCc3ccccc3)cc2)cc1
InChIInChI=1S/C35H26N2O7S/c1-42-27-19-17-26(18-20-27)37(35(39)44-33-29-11-5-7-13-31(29)36-32-14-8-6-12-30(32)33)45(40,41)28-21-15-25(16-22-28)34(38)43-23-24-9-3-2-4-10-24/h2-22H,23H2,1H3
InChIKeyCFCPEBRWPULYOR-UHFFFAOYSA-N
MW618.67 g/mol
LogP7.15
Rot. Bonds8

About benzyl 4-[acridin-9-yloxycarbonyl-(4-methoxyphenyl)sulfamoyl]benzoate

benzyl 4-[acridin-9-yloxycarbonyl-(4-methoxyphenyl)sulfamoyl]benzoate (PubChem CID 22076562) has the molecular formula C35H26N2O7S and a molecular weight of 618.67 g/mol. Its IUPAC name is benzyl 4-[acridin-9-yloxycarbonyl-(4-methoxyphenyl)sulfamoyl]benzoate.

Molecular Properties

Compound Namebenzyl 4-[acridin-9-yloxycarbonyl-(4-methoxyphenyl)sulfamoyl]benzoate
PubChem CID22076562
Molecular FormulaC35H26N2O7S
Molecular Weight618.67 g/mol
Exact Mass618.15
IUPAC Namebenzyl 4-[acridin-9-yloxycarbonyl-(4-methoxyphenyl)sulfamoyl]benzoate
SMILESCOc1ccc(N(C(=O)Oc2c3ccccc3nc3ccccc23)S(=O)(=O)c2ccc(C(=O)OCc3ccccc3)cc2)cc1
InChIInChI=1S/C35H26N2O7S/c1-42-27-19-17-26(18-20-27)37(35(39)44-33-29-11-5-7-13-31(29)36-32-14-8-6-12-30(32)33)45(40,41)28-21-15-25(16-22-28)34(38)43-23-24-9-3-2-4-10-24/h2-22H,23H2,1H3
InChIKeyCFCPEBRWPULYOR-UHFFFAOYSA-N
XLogP7.15
TPSA112.10 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.67
LogP ≤ 57.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-[acridin-9-yloxycarbonyl-(4-methoxyphenyl)sulfamoyl]benzoate?
The IUPAC name of benzyl 4-[acridin-9-yloxycarbonyl-(4-methoxyphenyl)sulfamoyl]benzoate (CID 22076562) is benzyl 4-[acridin-9-yloxycarbonyl-(4-methoxyphenyl)sulfamoyl]benzoate.
What is the SMILES notation for benzyl 4-[acridin-9-yloxycarbonyl-(4-methoxyphenyl)sulfamoyl]benzoate?
The canonical SMILES for benzyl 4-[acridin-9-yloxycarbonyl-(4-methoxyphenyl)sulfamoyl]benzoate is COc1ccc(N(C(=O)Oc2c3ccccc3nc3ccccc23)S(=O)(=O)c2ccc(C(=O)OCc3ccccc3)cc2)cc1.
What is the InChIKey of benzyl 4-[acridin-9-yloxycarbonyl-(4-methoxyphenyl)sulfamoyl]benzoate?
The InChIKey is CFCPEBRWPULYOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H26N2O7S/c1-42-27-19-17-26(18-20-27)37(35(39)44-33-29-11-5-7-13-31(29)36-32-14-8-6-12-30(32)33)45(40,41)28-21-15-25(16-22-28)34(38)43-23-24-9-3-2-4-10-24/h2-22H,23H2,1H3.
What are the key properties of benzyl 4-[acridin-9-yloxycarbonyl-(4-methoxyphenyl)sulfamoyl]benzoate?
benzyl 4-[acridin-9-yloxycarbonyl-(4-methoxyphenyl)sulfamoyl]benzoate has a molecular weight of 618.67 g/mol, XLogP of 7.15, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[acridin-9-yloxycarbonyl-(4-methoxyphenyl)sulfamoyl]benzoate is sourced from PubChem (CID 22076562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).