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

C28H28ClNO5S — CID 126078087

IUPAC[4-chloro-2-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)phenyl] 4-methylbenzenesulfonate
SMILESCCN1C2=C(C(=O)CCC2)C(c2cc(Cl)ccc2OS(=O)(=O)c2ccc(C)cc2)C2=C1CCCC2=O
InChIInChI=1S/C28H28ClNO5S/c1-3-30-21-6-4-8-23(31)27(21)26(28-22(30)7-5-9-24(28)32)20-16-18(29)12-15-25(20)35-36(33,34)19-13-10-17(2)11-14-19/h10-16,26H,3-9H2,1-2H3
InChIKeyPQNZTCDLBYTBJH-UHFFFAOYSA-N
MW526.05 g/mol
LogP5.85
Rot. Bonds5

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

[4-chloro-2-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)phenyl] 4-methylbenzenesulfonate (PubChem CID 126078087) has the molecular formula C28H28ClNO5S and a molecular weight of 526.05 g/mol. Its IUPAC name is [4-chloro-2-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)phenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[4-chloro-2-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)phenyl] 4-methylbenzenesulfonate
PubChem CID126078087
Molecular FormulaC28H28ClNO5S
Molecular Weight526.05 g/mol
Exact Mass525.14
IUPAC Name[4-chloro-2-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)phenyl] 4-methylbenzenesulfonate
SMILESCCN1C2=C(C(=O)CCC2)C(c2cc(Cl)ccc2OS(=O)(=O)c2ccc(C)cc2)C2=C1CCCC2=O
InChIInChI=1S/C28H28ClNO5S/c1-3-30-21-6-4-8-23(31)27(21)26(28-22(30)7-5-9-24(28)32)20-16-18(29)12-15-25(20)35-36(33,34)19-13-10-17(2)11-14-19/h10-16,26H,3-9H2,1-2H3
InChIKeyPQNZTCDLBYTBJH-UHFFFAOYSA-N
XLogP5.85
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.05
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

[4-chloro-2-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)phenyl] benzenesulfonate
CID 126074292
[4-bromo-2-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)phenyl] 4-chlorobenzenesulfonate
CID 126072872
[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
[3-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)phenyl] 4-methylbenzenesulfonate
CID 2295610
2-[9-[3-chloro-5-ethoxy-4-(4-methylphenyl)sulfonyloxyphenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetic acid
CID 126075915
[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
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-bromo-4-(10-methyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)phenyl] 4-methylbenzenesulfonate
CID 126081913
3-[9-(5-chloro-2-methoxyphenyl)-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]propanoic acid
CID 126070982
[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-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

Frequently Asked Questions

What is the IUPAC name of [4-chloro-2-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)phenyl] 4-methylbenzenesulfonate?
The IUPAC name of [4-chloro-2-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)phenyl] 4-methylbenzenesulfonate (CID 126078087) is [4-chloro-2-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)phenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [4-chloro-2-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)phenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [4-chloro-2-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)phenyl] 4-methylbenzenesulfonate is CCN1C2=C(C(=O)CCC2)C(c2cc(Cl)ccc2OS(=O)(=O)c2ccc(C)cc2)C2=C1CCCC2=O.
What is the InChIKey of [4-chloro-2-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)phenyl] 4-methylbenzenesulfonate?
The InChIKey is PQNZTCDLBYTBJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClNO5S/c1-3-30-21-6-4-8-23(31)27(21)26(28-22(30)7-5-9-24(28)32)20-16-18(29)12-15-25(20)35-36(33,34)19-13-10-17(2)11-14-19/h10-16,26H,3-9H2,1-2H3.
What are the key properties of [4-chloro-2-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)phenyl] 4-methylbenzenesulfonate?
[4-chloro-2-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)phenyl] 4-methylbenzenesulfonate has a molecular weight of 526.05 g/mol, XLogP of 5.85, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-2-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)phenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 126078087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).