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

C27H25Br2NO5S — CID 126049061

IUPAC[2,6-dibromo-4-(10-methyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2c(Br)cc(C3C4=C(CCCC4=O)N(C)C4=C3C(=O)CCC4)cc2Br)cc1
InChIInChI=1S/C27H25Br2NO5S/c1-15-9-11-17(12-10-15)36(33,34)35-27-18(28)13-16(14-19(27)29)24-25-20(5-3-7-22(25)31)30(2)21-6-4-8-23(32)26(21)24/h9-14,24H,3-8H2,1-2H3
InChIKeyNVVBUXXISNLXRS-UHFFFAOYSA-N
MW635.37 g/mol
LogP6.33
Rot. Bonds4

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

[2,6-dibromo-4-(10-methyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)phenyl] 4-methylbenzenesulfonate (PubChem CID 126049061) has the molecular formula C27H25Br2NO5S and a molecular weight of 635.37 g/mol. Its IUPAC name is [2,6-dibromo-4-(10-methyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)phenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[2,6-dibromo-4-(10-methyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)phenyl] 4-methylbenzenesulfonate
PubChem CID126049061
Molecular FormulaC27H25Br2NO5S
Molecular Weight635.37 g/mol
Exact Mass632.98
IUPAC Name[2,6-dibromo-4-(10-methyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2c(Br)cc(C3C4=C(CCCC4=O)N(C)C4=C3C(=O)CCC4)cc2Br)cc1
InChIInChI=1S/C27H25Br2NO5S/c1-15-9-11-17(12-10-15)36(33,34)35-27-18(28)13-16(14-19(27)29)24-25-20(5-3-7-22(25)31)30(2)21-6-4-8-23(32)26(21)24/h9-14,24H,3-8H2,1-2H3
InChIKeyNVVBUXXISNLXRS-UHFFFAOYSA-N
XLogP6.33
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.37
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2,6-dibromo-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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Launch Full Analysis

Related Compounds

[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-bromo-4-(10-methyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)phenyl] 4-methylbenzenesulfonate
CID 126081913
[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
[2,6-dichloro-4-(10-methyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)phenyl] benzenesulfonate
CID 126081900
3-[9-[4-(benzenesulfonyloxy)-3,5-dibromophenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]propanoic acid
CID 126075856
[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
9-[3,5-dibromo-4-(2-methylpropoxy)phenyl]-10-methyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione
CID 126060330
[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
9-[3,5-dibromo-4-[(4-fluorophenyl)methoxy]phenyl]-10-methyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione
CID 126055958
[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-[9-[3-ethoxy-4-(4-methylphenyl)sulfonyloxy-5-prop-2-enylphenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetic acid
CID 126071154

Frequently Asked Questions

What is the IUPAC name of [2,6-dibromo-4-(10-methyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)phenyl] 4-methylbenzenesulfonate?
The IUPAC name of [2,6-dibromo-4-(10-methyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)phenyl] 4-methylbenzenesulfonate (CID 126049061) is [2,6-dibromo-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 [2,6-dibromo-4-(10-methyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)phenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [2,6-dibromo-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)Oc2c(Br)cc(C3C4=C(CCCC4=O)N(C)C4=C3C(=O)CCC4)cc2Br)cc1.
What is the InChIKey of [2,6-dibromo-4-(10-methyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)phenyl] 4-methylbenzenesulfonate?
The InChIKey is NVVBUXXISNLXRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25Br2NO5S/c1-15-9-11-17(12-10-15)36(33,34)35-27-18(28)13-16(14-19(27)29)24-25-20(5-3-7-22(25)31)30(2)21-6-4-8-23(32)26(21)24/h9-14,24H,3-8H2,1-2H3.
What are the key properties of [2,6-dibromo-4-(10-methyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)phenyl] 4-methylbenzenesulfonate?
[2,6-dibromo-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 635.37 g/mol, XLogP of 6.33, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-dibromo-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 126049061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).