4-[acridin-9-yloxycarbonyl-(4-methoxyphenyl)sulfamoyl]benzoic acid

C28H20N2O7S — CID 22363019

IUPAC4-[acridin-9-yloxycarbonyl-(4-methoxyphenyl)sulfamoyl]benzoic acid
SMILESCOc1ccc(N(C(=O)Oc2c3ccccc3nc3ccccc23)S(=O)(=O)c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C28H20N2O7S/c1-36-20-14-12-19(13-15-20)30(38(34,35)21-16-10-18(11-17-21)27(31)32)28(33)37-26-22-6-2-4-8-24(22)29-25-9-5-3-7-23(25)26/h2-17H,1H3,(H,31,32)
InChIKeyMJEFTACOTOCMSW-UHFFFAOYSA-N
MW528.54 g/mol
LogP5.49
Rot. Bonds6

About 4-[acridin-9-yloxycarbonyl-(4-methoxyphenyl)sulfamoyl]benzoic acid

4-[acridin-9-yloxycarbonyl-(4-methoxyphenyl)sulfamoyl]benzoic acid (PubChem CID 22363019) has the molecular formula C28H20N2O7S and a molecular weight of 528.54 g/mol. Its IUPAC name is 4-[acridin-9-yloxycarbonyl-(4-methoxyphenyl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-[acridin-9-yloxycarbonyl-(4-methoxyphenyl)sulfamoyl]benzoic acid
PubChem CID22363019
Molecular FormulaC28H20N2O7S
Molecular Weight528.54 g/mol
Exact Mass528.10
IUPAC Name4-[acridin-9-yloxycarbonyl-(4-methoxyphenyl)sulfamoyl]benzoic acid
SMILESCOc1ccc(N(C(=O)Oc2c3ccccc3nc3ccccc23)S(=O)(=O)c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C28H20N2O7S/c1-36-20-14-12-19(13-15-20)30(38(34,35)21-16-10-18(11-17-21)27(31)32)28(33)37-26-22-6-2-4-8-24(22)29-25-9-5-3-7-23(25)26/h2-17H,1H3,(H,31,32)
InChIKeyMJEFTACOTOCMSW-UHFFFAOYSA-N
XLogP5.49
TPSA123.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.54
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

benzyl 4-[acridin-9-yloxycarbonyl-(4-methoxyphenyl)sulfamoyl]benzoate
CID 22076562
(2,5-dioxopyrrolidin-1-yl) 3-[4-[acridin-9-yloxycarbonyl-(4-methoxyphenyl)sulfamoyl]phenyl]propanoate
CID 22076581
4-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]benzoic acid
CID 100553172
N-(benzenesulfonyl)-N-(4-methoxyphenyl)-3,5-dinitrobenzamide
CID 19210794
3-[4-[acridine-9-carbonyl-(2,4-dimethoxyphenyl)sulfamoyl]phenyl]propanoic acid
CID 14459528
N-(benzenesulfonyl)-2-methoxy-N-(4-methoxyphenyl)benzamide
CID 19204610
(E)-N-(benzenesulfonyl)-N,3-bis(4-methoxyphenyl)prop-2-enamide
CID 19211692
acridine;4-(dipropylsulfamoyl)benzoic acid
CID 139187519
[4-[(4-methoxyphenyl)sulfonyl-(4-methylbenzoyl)amino]naphthalen-1-yl] 4-methylbenzoate
CID 23775472
4-methoxybenzoic acid;silver
CID 140722019
4-methoxybenzoic acid;hydrobromide
CID 172731707
N-(4-chlorophenyl)sulfonyl-3-methoxy-N-(4-methoxyphenyl)benzamide
CID 19211456

Frequently Asked Questions

What is the IUPAC name of 4-[acridin-9-yloxycarbonyl-(4-methoxyphenyl)sulfamoyl]benzoic acid?
The IUPAC name of 4-[acridin-9-yloxycarbonyl-(4-methoxyphenyl)sulfamoyl]benzoic acid (CID 22363019) is 4-[acridin-9-yloxycarbonyl-(4-methoxyphenyl)sulfamoyl]benzoic acid.
What is the SMILES notation for 4-[acridin-9-yloxycarbonyl-(4-methoxyphenyl)sulfamoyl]benzoic acid?
The canonical SMILES for 4-[acridin-9-yloxycarbonyl-(4-methoxyphenyl)sulfamoyl]benzoic acid is COc1ccc(N(C(=O)Oc2c3ccccc3nc3ccccc23)S(=O)(=O)c2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[acridin-9-yloxycarbonyl-(4-methoxyphenyl)sulfamoyl]benzoic acid?
The InChIKey is MJEFTACOTOCMSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20N2O7S/c1-36-20-14-12-19(13-15-20)30(38(34,35)21-16-10-18(11-17-21)27(31)32)28(33)37-26-22-6-2-4-8-24(22)29-25-9-5-3-7-23(25)26/h2-17H,1H3,(H,31,32).
What are the key properties of 4-[acridin-9-yloxycarbonyl-(4-methoxyphenyl)sulfamoyl]benzoic acid?
4-[acridin-9-yloxycarbonyl-(4-methoxyphenyl)sulfamoyl]benzoic acid has a molecular weight of 528.54 g/mol, XLogP of 5.49, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[acridin-9-yloxycarbonyl-(4-methoxyphenyl)sulfamoyl]benzoic acid is sourced from PubChem (CID 22363019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).