[4-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)-2-methoxyphenyl] benzenesulfonate

C26H25NO6S — CID 126078375

IUPAC[4-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)-2-methoxyphenyl] benzenesulfonate
SMILESCOc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)ccc1OS(=O)(=O)c1ccccc1
InChIInChI=1S/C26H25NO6S/c1-32-23-15-16(13-14-22(23)33-34(30,31)17-7-3-2-4-8-17)24-25-18(9-5-11-20(25)28)27-19-10-6-12-21(29)26(19)24/h2-4,7-8,13-15,24,27H,5-6,9-12H2,1H3
InChIKeyADUDNJAHCAJNQS-UHFFFAOYSA-N
MW479.55 g/mol
LogP4.16
Rot. Bonds5

About [4-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)-2-methoxyphenyl] benzenesulfonate

[4-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)-2-methoxyphenyl] benzenesulfonate (PubChem CID 126078375) has the molecular formula C26H25NO6S and a molecular weight of 479.55 g/mol. Its IUPAC name is [4-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)-2-methoxyphenyl] benzenesulfonate.

Molecular Properties

Compound Name[4-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)-2-methoxyphenyl] benzenesulfonate
PubChem CID126078375
Molecular FormulaC26H25NO6S
Molecular Weight479.55 g/mol
Exact Mass479.14
IUPAC Name[4-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)-2-methoxyphenyl] benzenesulfonate
SMILESCOc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)ccc1OS(=O)(=O)c1ccccc1
InChIInChI=1S/C26H25NO6S/c1-32-23-15-16(13-14-22(23)33-34(30,31)17-7-3-2-4-8-17)24-25-18(9-5-11-20(25)28)27-19-10-6-12-21(29)26(19)24/h2-4,7-8,13-15,24,27H,5-6,9-12H2,1H3
InChIKeyADUDNJAHCAJNQS-UHFFFAOYSA-N
XLogP4.16
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.55
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[3-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)phenyl] benzenesulfonate
CID 126073246
9-(3-methoxy-4-prop-2-enoxyphenyl)-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione
CID 2921589
2-[4-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)-2-methoxyphenoxy]acetamide
CID 1089237
[2-bromo-4-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)phenyl] benzenesulfonate
CID 126073262
2-[9-[4-(benzenesulfonyloxy)-3-ethoxyphenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetic acid
CID 126087089
[2-methoxy-4-(3,3,6,6-tetramethyl-1,8-dioxo-10-propyl-4,5,7,9-tetrahydro-2H-acridin-9-yl)phenyl] benzenesulfonate
CID 126072484
[4-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)-2-iodo-6-methoxyphenyl] benzenesulfonate
CID 126080408
(4S)-4-(3,4-dimethoxyphenyl)-2,4,6,7,8,9-hexahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione
CID 27878187
3-[9-[4-(benzenesulfonyloxy)-3-ethoxyphenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]propanoic acid
CID 126079840
benzyl (4S)-4-(3-methoxy-4-phenylmethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1049311
ethyl (4R)-4-(3-methoxy-4-phenylmethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1101390
(4S)-4-(3,4-dimethoxyphenyl)-3-methyl-1-phenyl-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-5-one
CID 135594490

Frequently Asked Questions

What is the IUPAC name of [4-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)-2-methoxyphenyl] benzenesulfonate?
The IUPAC name of [4-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)-2-methoxyphenyl] benzenesulfonate (CID 126078375) is [4-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)-2-methoxyphenyl] benzenesulfonate.
What is the SMILES notation for [4-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)-2-methoxyphenyl] benzenesulfonate?
The canonical SMILES for [4-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)-2-methoxyphenyl] benzenesulfonate is COc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)ccc1OS(=O)(=O)c1ccccc1.
What is the InChIKey of [4-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)-2-methoxyphenyl] benzenesulfonate?
The InChIKey is ADUDNJAHCAJNQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO6S/c1-32-23-15-16(13-14-22(23)33-34(30,31)17-7-3-2-4-8-17)24-25-18(9-5-11-20(25)28)27-19-10-6-12-21(29)26(19)24/h2-4,7-8,13-15,24,27H,5-6,9-12H2,1H3.
What are the key properties of [4-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)-2-methoxyphenyl] benzenesulfonate?
[4-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)-2-methoxyphenyl] benzenesulfonate has a molecular weight of 479.55 g/mol, XLogP of 4.16, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)-2-methoxyphenyl] benzenesulfonate is sourced from PubChem (CID 126078375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).