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

C27H26BrNO5S — CID 126081913

IUPAC[2-bromo-4-(10-methyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(C3C4=C(CCCC4=O)N(C)C4=C3C(=O)CCC4)cc2Br)cc1
InChIInChI=1S/C27H26BrNO5S/c1-16-9-12-18(13-10-16)35(32,33)34-24-14-11-17(15-19(24)28)25-26-20(5-3-7-22(26)30)29(2)21-6-4-8-23(31)27(21)25/h9-15,25H,3-8H2,1-2H3
InChIKeyRPUMRTHURWXINH-UHFFFAOYSA-N
MW556.48 g/mol
LogP5.57
Rot. Bonds4

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

[2-bromo-4-(10-methyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)phenyl] 4-methylbenzenesulfonate (PubChem CID 126081913) has the molecular formula C27H26BrNO5S and a molecular weight of 556.48 g/mol. Its IUPAC name is [2-bromo-4-(10-methyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)phenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[2-bromo-4-(10-methyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)phenyl] 4-methylbenzenesulfonate
PubChem CID126081913
Molecular FormulaC27H26BrNO5S
Molecular Weight556.48 g/mol
Exact Mass555.07
IUPAC Name[2-bromo-4-(10-methyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(C3C4=C(CCCC4=O)N(C)C4=C3C(=O)CCC4)cc2Br)cc1
InChIInChI=1S/C27H26BrNO5S/c1-16-9-12-18(13-10-16)35(32,33)34-24-14-11-17(15-19(24)28)25-26-20(5-3-7-22(26)30)29(2)21-6-4-8-23(31)27(21)25/h9-15,25H,3-8H2,1-2H3
InChIKeyRPUMRTHURWXINH-UHFFFAOYSA-N
XLogP5.57
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.48
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-bromo-4-(10-methyl-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

[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
[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
[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-bromo-4-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)phenyl] benzenesulfonate
CID 126073262
[2-bromo-4-(3,3,6,6-tetramethyl-1,8-dioxo-2,4,5,7,9,10-hexahydroacridin-9-yl)phenyl] 4-methylbenzenesulfonate
CID 126072739
[3-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)phenyl] 4-methylbenzenesulfonate
CID 2295610
[2,6-dichloro-4-(10-methyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)phenyl] benzenesulfonate
CID 126081900
[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-[[2-bromo-4-(10-methyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)phenoxy]methyl]benzoic acid
CID 126083804
[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-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-[9-[4-(benzenesulfonyloxy)-3-ethoxyphenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]propanoic acid
CID 126079840

Frequently Asked Questions

What is the IUPAC name of [2-bromo-4-(10-methyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)phenyl] 4-methylbenzenesulfonate?
The IUPAC name of [2-bromo-4-(10-methyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)phenyl] 4-methylbenzenesulfonate (CID 126081913) is [2-bromo-4-(10-methyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)phenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [2-bromo-4-(10-methyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)phenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [2-bromo-4-(10-methyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)phenyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2ccc(C3C4=C(CCCC4=O)N(C)C4=C3C(=O)CCC4)cc2Br)cc1.
What is the InChIKey of [2-bromo-4-(10-methyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)phenyl] 4-methylbenzenesulfonate?
The InChIKey is RPUMRTHURWXINH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26BrNO5S/c1-16-9-12-18(13-10-16)35(32,33)34-24-14-11-17(15-19(24)28)25-26-20(5-3-7-22(26)30)29(2)21-6-4-8-23(31)27(21)25/h9-15,25H,3-8H2,1-2H3.
What are the key properties of [2-bromo-4-(10-methyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)phenyl] 4-methylbenzenesulfonate?
[2-bromo-4-(10-methyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)phenyl] 4-methylbenzenesulfonate has a molecular weight of 556.48 g/mol, XLogP of 5.57, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-4-(10-methyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)phenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 126081913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).