(2,5-dioxopyrrolidin-1-yl) 3-[4-[acridin-9-yloxycarbonyl-(4-methoxyphenyl)sulfamoyl]phenyl]propanoate

C34H27N3O9S — CID 22076581

IUPAC(2,5-dioxopyrrolidin-1-yl) 3-[4-[acridin-9-yloxycarbonyl-(4-methoxyphenyl)sulfamoyl]phenyl]propanoate
SMILESCOc1ccc(N(C(=O)Oc2c3ccccc3nc3ccccc23)S(=O)(=O)c2ccc(CCC(=O)ON3C(=O)CCC3=O)cc2)cc1
InChIInChI=1S/C34H27N3O9S/c1-44-24-15-13-23(14-16-24)37(34(41)45-33-26-6-2-4-8-28(26)35-29-9-5-3-7-27(29)33)47(42,43)25-17-10-22(11-18-25)12-21-32(40)46-36-30(38)19-20-31(36)39/h2-11,13-18H,12,19-21H2,1H3
InChIKeyIPDTULMWQVNUKA-UHFFFAOYSA-N
MW653.67 g/mol
LogP5.33
Rot. Bonds9

About (2,5-dioxopyrrolidin-1-yl) 3-[4-[acridin-9-yloxycarbonyl-(4-methoxyphenyl)sulfamoyl]phenyl]propanoate

(2,5-dioxopyrrolidin-1-yl) 3-[4-[acridin-9-yloxycarbonyl-(4-methoxyphenyl)sulfamoyl]phenyl]propanoate (PubChem CID 22076581) has the molecular formula C34H27N3O9S and a molecular weight of 653.67 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 3-[4-[acridin-9-yloxycarbonyl-(4-methoxyphenyl)sulfamoyl]phenyl]propanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 3-[4-[acridin-9-yloxycarbonyl-(4-methoxyphenyl)sulfamoyl]phenyl]propanoate
PubChem CID22076581
Molecular FormulaC34H27N3O9S
Molecular Weight653.67 g/mol
Exact Mass653.15
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 3-[4-[acridin-9-yloxycarbonyl-(4-methoxyphenyl)sulfamoyl]phenyl]propanoate
SMILESCOc1ccc(N(C(=O)Oc2c3ccccc3nc3ccccc23)S(=O)(=O)c2ccc(CCC(=O)ON3C(=O)CCC3=O)cc2)cc1
InChIInChI=1S/C34H27N3O9S/c1-44-24-15-13-23(14-16-24)37(34(41)45-33-26-6-2-4-8-28(26)35-29-9-5-3-7-27(29)33)47(42,43)25-17-10-22(11-18-25)12-21-32(40)46-36-30(38)19-20-31(36)39/h2-11,13-18H,12,19-21H2,1H3
InChIKeyIPDTULMWQVNUKA-UHFFFAOYSA-N
XLogP5.33
TPSA149.48 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.67
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3-[4-[acridin-9-yloxycarbonyl-(4-methoxyphenyl)sulfamoyl]phenyl]propanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3-[4-[acridin-9-yloxycarbonyl-(4-methoxyphenyl)sulfamoyl]phenyl]propanoate (CID 22076581) is (2,5-dioxopyrrolidin-1-yl) 3-[4-[acridin-9-yloxycarbonyl-(4-methoxyphenyl)sulfamoyl]phenyl]propanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 3-[4-[acridin-9-yloxycarbonyl-(4-methoxyphenyl)sulfamoyl]phenyl]propanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 3-[4-[acridin-9-yloxycarbonyl-(4-methoxyphenyl)sulfamoyl]phenyl]propanoate is COc1ccc(N(C(=O)Oc2c3ccccc3nc3ccccc23)S(=O)(=O)c2ccc(CCC(=O)ON3C(=O)CCC3=O)cc2)cc1.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 3-[4-[acridin-9-yloxycarbonyl-(4-methoxyphenyl)sulfamoyl]phenyl]propanoate?
The InChIKey is IPDTULMWQVNUKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27N3O9S/c1-44-24-15-13-23(14-16-24)37(34(41)45-33-26-6-2-4-8-28(26)35-29-9-5-3-7-27(29)33)47(42,43)25-17-10-22(11-18-25)12-21-32(40)46-36-30(38)19-20-31(36)39/h2-11,13-18H,12,19-21H2,1H3.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 3-[4-[acridin-9-yloxycarbonyl-(4-methoxyphenyl)sulfamoyl]phenyl]propanoate?
(2,5-dioxopyrrolidin-1-yl) 3-[4-[acridin-9-yloxycarbonyl-(4-methoxyphenyl)sulfamoyl]phenyl]propanoate has a molecular weight of 653.67 g/mol, XLogP of 5.33, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 3-[4-[acridin-9-yloxycarbonyl-(4-methoxyphenyl)sulfamoyl]phenyl]propanoate is sourced from PubChem (CID 22076581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).