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

C29H30ClNO6S — CID 126079643

IUPAC[2-chloro-4-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)-6-methoxyphenyl] 4-methylbenzenesulfonate
SMILESCCN1C2=C(C(=O)CCC2)C(c2cc(Cl)c(OS(=O)(=O)c3ccc(C)cc3)c(OC)c2)C2=C1CCCC2=O
InChIInChI=1S/C29H30ClNO6S/c1-4-31-21-7-5-9-23(32)27(21)26(28-22(31)8-6-10-24(28)33)18-15-20(30)29(25(16-18)36-3)37-38(34,35)19-13-11-17(2)12-14-19/h11-16,26H,4-10H2,1-3H3
InChIKeyGPHGYUVBHFYJKL-UHFFFAOYSA-N
MW556.08 g/mol
LogP5.86
Rot. Bonds6

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

[2-chloro-4-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)-6-methoxyphenyl] 4-methylbenzenesulfonate (PubChem CID 126079643) has the molecular formula C29H30ClNO6S and a molecular weight of 556.08 g/mol. Its IUPAC name is [2-chloro-4-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)-6-methoxyphenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[2-chloro-4-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)-6-methoxyphenyl] 4-methylbenzenesulfonate
PubChem CID126079643
Molecular FormulaC29H30ClNO6S
Molecular Weight556.08 g/mol
Exact Mass555.15
IUPAC Name[2-chloro-4-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)-6-methoxyphenyl] 4-methylbenzenesulfonate
SMILESCCN1C2=C(C(=O)CCC2)C(c2cc(Cl)c(OS(=O)(=O)c3ccc(C)cc3)c(OC)c2)C2=C1CCCC2=O
InChIInChI=1S/C29H30ClNO6S/c1-4-31-21-7-5-9-23(32)27(21)26(28-22(31)8-6-10-24(28)33)18-15-20(30)29(25(16-18)36-3)37-38(34,35)19-13-11-17(2)12-14-19/h11-16,26H,4-10H2,1-3H3
InChIKeyGPHGYUVBHFYJKL-UHFFFAOYSA-N
XLogP5.86
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.08
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Related Compounds

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-bromo-6-methoxy-4-(10-methyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)phenyl] 4-methylbenzenesulfonate
CID 126078816
[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
[4-chloro-2-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)phenyl] 4-methylbenzenesulfonate
CID 126078087
[3-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)phenyl] 4-methylbenzenesulfonate
CID 2295610
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
[2,6-dichloro-4-(10-methyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)phenyl] benzenesulfonate
CID 126081900
[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-iodo-6-methoxy-4-(10-methyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)phenyl] 4-chlorobenzenesulfonate
CID 126078427
2-[2-chloro-4-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)-6-methoxyphenoxy]-N-(3-methylphenyl)acetamide
CID 1006854
[4-(10-ethyl-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl)-2-methoxy-6-prop-2-enylphenyl] 4-methylbenzenesulfonate
CID 126081334
[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

Frequently Asked Questions

What is the IUPAC name of [2-chloro-4-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)-6-methoxyphenyl] 4-methylbenzenesulfonate?
The IUPAC name of [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) is [2-chloro-4-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)-6-methoxyphenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [2-chloro-4-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)-6-methoxyphenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [2-chloro-4-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)-6-methoxyphenyl] 4-methylbenzenesulfonate is CCN1C2=C(C(=O)CCC2)C(c2cc(Cl)c(OS(=O)(=O)c3ccc(C)cc3)c(OC)c2)C2=C1CCCC2=O.
What is the InChIKey of [2-chloro-4-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)-6-methoxyphenyl] 4-methylbenzenesulfonate?
The InChIKey is GPHGYUVBHFYJKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClNO6S/c1-4-31-21-7-5-9-23(32)27(21)26(28-22(31)8-6-10-24(28)33)18-15-20(30)29(25(16-18)36-3)37-38(34,35)19-13-11-17(2)12-14-19/h11-16,26H,4-10H2,1-3H3.
What are the key properties of [2-chloro-4-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)-6-methoxyphenyl] 4-methylbenzenesulfonate?
[2-chloro-4-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)-6-methoxyphenyl] 4-methylbenzenesulfonate has a molecular weight of 556.08 g/mol, XLogP of 5.86, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-4-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)-6-methoxyphenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 126079643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).