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

C28H29NO5S — CID 2295610

IUPAC[3-(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(c2cccc(OS(=O)(=O)c3ccc(C)cc3)c2)C2=C1CCCC2=O
InChIInChI=1S/C28H29NO5S/c1-3-29-22-9-5-11-24(30)27(22)26(28-23(29)10-6-12-25(28)31)19-7-4-8-20(17-19)34-35(32,33)21-15-13-18(2)14-16-21/h4,7-8,13-17,26H,3,5-6,9-12H2,1-2H3
InChIKeyDTQHRTCBTWNBPJ-UHFFFAOYSA-N
MW491.61 g/mol
LogP5.20
Rot. Bonds5

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

[3-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)phenyl] 4-methylbenzenesulfonate (PubChem CID 2295610) has the molecular formula C28H29NO5S and a molecular weight of 491.61 g/mol. Its IUPAC name is [3-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)phenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[3-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)phenyl] 4-methylbenzenesulfonate
PubChem CID2295610
Molecular FormulaC28H29NO5S
Molecular Weight491.61 g/mol
Exact Mass491.18
IUPAC Name[3-(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(c2cccc(OS(=O)(=O)c3ccc(C)cc3)c2)C2=C1CCCC2=O
InChIInChI=1S/C28H29NO5S/c1-3-29-22-9-5-11-24(30)27(22)26(28-23(29)10-6-12-25(28)31)19-7-4-8-20(17-19)34-35(32,33)21-15-13-18(2)14-16-21/h4,7-8,13-17,26H,3,5-6,9-12H2,1-2H3
InChIKeyDTQHRTCBTWNBPJ-UHFFFAOYSA-N
XLogP5.20
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.61
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[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
[4-chloro-2-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)phenyl] 4-methylbenzenesulfonate
CID 126078087
2-[3,3,6,6-tetramethyl-9-[3-(4-methylphenyl)sulfonyloxyphenyl]-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]acetic acid
CID 126074317
[3-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)phenyl] benzenesulfonate
CID 126073276
[3-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)phenyl] benzenesulfonate
CID 126073246
[2-bromo-4-(10-methyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)phenyl] 4-methylbenzenesulfonate
CID 126081913
10-ethyl-9-[4-[(4-methylphenyl)methoxy]phenyl]-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione
CID 1325913
[2,6-dibromo-4-(10-methyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)phenyl] 4-methylbenzenesulfonate
CID 126049061
[4-chloro-2-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)phenyl] benzenesulfonate
CID 126074292
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
[4-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)-2-methoxy-6-prop-2-enylphenyl] benzenesulfonate
CID 126082354
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 [3-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)phenyl] 4-methylbenzenesulfonate?
The IUPAC name of [3-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)phenyl] 4-methylbenzenesulfonate (CID 2295610) is [3-(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 [3-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)phenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [3-(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(c2cccc(OS(=O)(=O)c3ccc(C)cc3)c2)C2=C1CCCC2=O.
What is the InChIKey of [3-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)phenyl] 4-methylbenzenesulfonate?
The InChIKey is DTQHRTCBTWNBPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29NO5S/c1-3-29-22-9-5-11-24(30)27(22)26(28-23(29)10-6-12-25(28)31)19-7-4-8-20(17-19)34-35(32,33)21-15-13-18(2)14-16-21/h4,7-8,13-17,26H,3,5-6,9-12H2,1-2H3.
What are the key properties of [3-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)phenyl] 4-methylbenzenesulfonate?
[3-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)phenyl] 4-methylbenzenesulfonate has a molecular weight of 491.61 g/mol, XLogP of 5.20, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)phenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 2295610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).