benzyl 2-[acridin-9-yloxycarbonyl(benzenesulfonyl)amino]acetate

C29H22N2O6S — CID 22363012

IUPACbenzyl 2-[acridin-9-yloxycarbonyl(benzenesulfonyl)amino]acetate
SMILESO=C(CN(C(=O)Oc1c2ccccc2nc2ccccc12)S(=O)(=O)c1ccccc1)OCc1ccccc1
InChIInChI=1S/C29H22N2O6S/c32-27(36-20-21-11-3-1-4-12-21)19-31(38(34,35)22-13-5-2-6-14-22)29(33)37-28-23-15-7-9-17-25(23)30-26-18-10-8-16-24(26)28/h1-18H,19-20H2
InChIKeyJRJGFSIZRNBKBD-UHFFFAOYSA-N
MW526.57 g/mol
LogP5.32
Rot. Bonds7

About benzyl 2-[acridin-9-yloxycarbonyl(benzenesulfonyl)amino]acetate

benzyl 2-[acridin-9-yloxycarbonyl(benzenesulfonyl)amino]acetate (PubChem CID 22363012) has the molecular formula C29H22N2O6S and a molecular weight of 526.57 g/mol. Its IUPAC name is benzyl 2-[acridin-9-yloxycarbonyl(benzenesulfonyl)amino]acetate.

Molecular Properties

Compound Namebenzyl 2-[acridin-9-yloxycarbonyl(benzenesulfonyl)amino]acetate
PubChem CID22363012
Molecular FormulaC29H22N2O6S
Molecular Weight526.57 g/mol
Exact Mass526.12
IUPAC Namebenzyl 2-[acridin-9-yloxycarbonyl(benzenesulfonyl)amino]acetate
SMILESO=C(CN(C(=O)Oc1c2ccccc2nc2ccccc12)S(=O)(=O)c1ccccc1)OCc1ccccc1
InChIInChI=1S/C29H22N2O6S/c32-27(36-20-21-11-3-1-4-12-21)19-31(38(34,35)22-13-5-2-6-14-22)29(33)37-28-23-15-7-9-17-25(23)30-26-18-10-8-16-24(26)28/h1-18H,19-20H2
InChIKeyJRJGFSIZRNBKBD-UHFFFAOYSA-N
XLogP5.32
TPSA102.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.57
LogP ≤ 55.32
H-Bond Donors ≤ 50
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
acridin-9-yl hydrogen carbonate
CID 54493221
acridin-9-yl propanoate
CID 174709653
benzyl 2-[methyl(thiophen-2-ylsulfonyl)amino]acetate
CID 23851783
2-[carboxymethyl-[2-[carboxymethyl-(2-oxo-2-phenylmethoxyethyl)amino]ethyl]amino]acetic acid
CID 22072677
benzyl N-(benzenesulfonyl)-N-cyclohexylcarbamate
CID 100967511
benzyl N-(benzenesulfonylmethyl)-N-hydroxycarbamate
CID 102339800
benzyl 2-aminoacetate
CID 122130027
(2-amino-2-oxoethyl) 2-[benzenesulfonyl(benzyl)amino]acetate
CID 7681594
(2,5-dioxopyrrolidin-1-yl) 3-[4-[acridin-9-yloxycarbonyl-(4-methoxyphenyl)sulfamoyl]phenyl]propanoate
CID 22076581
benzyl 2-[4-methoxy-N-(quinoline-4-carbonyl)anilino]acetate
CID 20871809
benzyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
CID 22623801

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[acridin-9-yloxycarbonyl(benzenesulfonyl)amino]acetate?
The IUPAC name of benzyl 2-[acridin-9-yloxycarbonyl(benzenesulfonyl)amino]acetate (CID 22363012) is benzyl 2-[acridin-9-yloxycarbonyl(benzenesulfonyl)amino]acetate.
What is the SMILES notation for benzyl 2-[acridin-9-yloxycarbonyl(benzenesulfonyl)amino]acetate?
The canonical SMILES for benzyl 2-[acridin-9-yloxycarbonyl(benzenesulfonyl)amino]acetate is O=C(CN(C(=O)Oc1c2ccccc2nc2ccccc12)S(=O)(=O)c1ccccc1)OCc1ccccc1.
What is the InChIKey of benzyl 2-[acridin-9-yloxycarbonyl(benzenesulfonyl)amino]acetate?
The InChIKey is JRJGFSIZRNBKBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22N2O6S/c32-27(36-20-21-11-3-1-4-12-21)19-31(38(34,35)22-13-5-2-6-14-22)29(33)37-28-23-15-7-9-17-25(23)30-26-18-10-8-16-24(26)28/h1-18H,19-20H2.
What are the key properties of benzyl 2-[acridin-9-yloxycarbonyl(benzenesulfonyl)amino]acetate?
benzyl 2-[acridin-9-yloxycarbonyl(benzenesulfonyl)amino]acetate has a molecular weight of 526.57 g/mol, XLogP of 5.32, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[acridin-9-yloxycarbonyl(benzenesulfonyl)amino]acetate is sourced from PubChem (CID 22363012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).