[4-bromo-2-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)phenyl] 4-chlorobenzenesulfonate

C27H25BrClNO5S — CID 126072872

IUPAC[4-bromo-2-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)phenyl] 4-chlorobenzenesulfonate
SMILESCCN1C2=C(C(=O)CCC2)C(c2cc(Br)ccc2OS(=O)(=O)c2ccc(Cl)cc2)C2=C1CCCC2=O
InChIInChI=1S/C27H25BrClNO5S/c1-2-30-20-5-3-7-22(31)26(20)25(27-21(30)6-4-8-23(27)32)19-15-16(28)9-14-24(19)35-36(33,34)18-12-10-17(29)11-13-18/h9-15,25H,2-8H2,1H3
InChIKeyOWIPDKXFKWHZNT-UHFFFAOYSA-N
MW590.92 g/mol
LogP6.30
Rot. Bonds5

About [4-bromo-2-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)phenyl] 4-chlorobenzenesulfonate

[4-bromo-2-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)phenyl] 4-chlorobenzenesulfonate (PubChem CID 126072872) has the molecular formula C27H25BrClNO5S and a molecular weight of 590.92 g/mol. Its IUPAC name is [4-bromo-2-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)phenyl] 4-chlorobenzenesulfonate.

Molecular Properties

Compound Name[4-bromo-2-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)phenyl] 4-chlorobenzenesulfonate
PubChem CID126072872
Molecular FormulaC27H25BrClNO5S
Molecular Weight590.92 g/mol
Exact Mass589.03
IUPAC Name[4-bromo-2-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)phenyl] 4-chlorobenzenesulfonate
SMILESCCN1C2=C(C(=O)CCC2)C(c2cc(Br)ccc2OS(=O)(=O)c2ccc(Cl)cc2)C2=C1CCCC2=O
InChIInChI=1S/C27H25BrClNO5S/c1-2-30-20-5-3-7-22(31)26(20)25(27-21(30)6-4-8-23(27)32)19-15-16(28)9-14-24(19)35-36(33,34)18-12-10-17(29)11-13-18/h9-15,25H,2-8H2,1H3
InChIKeyOWIPDKXFKWHZNT-UHFFFAOYSA-N
XLogP6.30
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.92
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [4-bromo-2-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)phenyl] 4-chlorobenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-chloro-2-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)phenyl] 4-methylbenzenesulfonate
CID 126078087
[4-chloro-2-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)phenyl] benzenesulfonate
CID 126074292
[2-ethoxy-4-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)-6-prop-2-enylphenyl] 4-chlorobenzenesulfonate
CID 126072515
[2-chloro-4-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)-6-methoxyphenyl] 4-methylbenzenesulfonate
CID 126079643
N-(4-chlorophenyl)-2-[2,4-dibromo-6-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)phenoxy]acetamide
CID 126279084
[3-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)phenyl] 4-methylbenzenesulfonate
CID 2295610
[2-chloro-4-(10-ethyl-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl)phenyl] 4-chlorobenzenesulfonate
CID 126076039
2-[9-[4-(4-chlorophenyl)sulfonyloxy-3-iodo-5-methoxyphenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetic acid
CID 126077306
2-[2-bromo-4-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)phenoxy]-N-(4-chlorophenyl)acetamide
CID 126231423
9-[5-chloro-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-10-ethyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione
CID 126089259
[2,4-dibromo-6-(10-methyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)phenyl] 4-methylbenzenesulfonate
CID 126054073
2-[9-[4-(benzenesulfonyloxy)-3-ethoxyphenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetic acid
CID 126087089

Frequently Asked Questions

What is the IUPAC name of [4-bromo-2-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)phenyl] 4-chlorobenzenesulfonate?
The IUPAC name of [4-bromo-2-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)phenyl] 4-chlorobenzenesulfonate (CID 126072872) is [4-bromo-2-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)phenyl] 4-chlorobenzenesulfonate.
What is the SMILES notation for [4-bromo-2-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)phenyl] 4-chlorobenzenesulfonate?
The canonical SMILES for [4-bromo-2-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)phenyl] 4-chlorobenzenesulfonate is CCN1C2=C(C(=O)CCC2)C(c2cc(Br)ccc2OS(=O)(=O)c2ccc(Cl)cc2)C2=C1CCCC2=O.
What is the InChIKey of [4-bromo-2-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)phenyl] 4-chlorobenzenesulfonate?
The InChIKey is OWIPDKXFKWHZNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25BrClNO5S/c1-2-30-20-5-3-7-22(31)26(20)25(27-21(30)6-4-8-23(27)32)19-15-16(28)9-14-24(19)35-36(33,34)18-12-10-17(29)11-13-18/h9-15,25H,2-8H2,1H3.
What are the key properties of [4-bromo-2-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)phenyl] 4-chlorobenzenesulfonate?
[4-bromo-2-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)phenyl] 4-chlorobenzenesulfonate has a molecular weight of 590.92 g/mol, XLogP of 6.30, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-2-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)phenyl] 4-chlorobenzenesulfonate is sourced from PubChem (CID 126072872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).