(2,10-dimethoxy-5,7-dioxobenzo[d][2]benzazepin-6-yl) 4-methylbenzenesulfonate

C23H19NO7S — CID 118409335

IUPAC(2,10-dimethoxy-5,7-dioxobenzo[d][2]benzazepin-6-yl) 4-methylbenzenesulfonate
SMILESCOc1ccc2c(=O)n(OS(=O)(=O)c3ccc(C)cc3)c(=O)c3ccc(OC)cc3c2c1
InChIInChI=1S/C23H19NO7S/c1-14-4-8-17(9-5-14)32(27,28)31-24-22(25)18-10-6-15(29-2)12-20(18)21-13-16(30-3)7-11-19(21)23(24)26/h4-13H,1-3H3
InChIKeyWKBHBDRKDHLHQX-UHFFFAOYSA-N
MW453.47 g/mol
LogP2.66
Rot. Bonds5

About (2,10-dimethoxy-5,7-dioxobenzo[d][2]benzazepin-6-yl) 4-methylbenzenesulfonate

(2,10-dimethoxy-5,7-dioxobenzo[d][2]benzazepin-6-yl) 4-methylbenzenesulfonate (PubChem CID 118409335) has the molecular formula C23H19NO7S and a molecular weight of 453.47 g/mol. Its IUPAC name is (2,10-dimethoxy-5,7-dioxobenzo[d][2]benzazepin-6-yl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(2,10-dimethoxy-5,7-dioxobenzo[d][2]benzazepin-6-yl) 4-methylbenzenesulfonate
PubChem CID118409335
Molecular FormulaC23H19NO7S
Molecular Weight453.47 g/mol
Exact Mass453.09
IUPAC Name(2,10-dimethoxy-5,7-dioxobenzo[d][2]benzazepin-6-yl) 4-methylbenzenesulfonate
SMILESCOc1ccc2c(=O)n(OS(=O)(=O)c3ccc(C)cc3)c(=O)c3ccc(OC)cc3c2c1
InChIInChI=1S/C23H19NO7S/c1-14-4-8-17(9-5-14)32(27,28)31-24-22(25)18-10-6-15(29-2)12-20(18)21-13-16(30-3)7-11-19(21)23(24)26/h4-13H,1-3H3
InChIKeyWKBHBDRKDHLHQX-UHFFFAOYSA-N
XLogP2.66
TPSA100.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.47
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(2,10-dimethoxy-5,7-dioxobenzo[d][2]benzazepin-6-yl) trifluoromethanesulfonate
CID 118409334
[2-(benzenesulfonyloxy)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl] benzenesulfonate
CID 87733781
(5,7-dioxobenzo[d][2]benzazepin-6-yl) naphthalene-2-sulfonate
CID 118409291
5-methoxy-1-(4-methylphenyl)sulfonyl-2H-indazol-3-one
CID 110169571
3-iodo-5-methoxy-1-(4-methylphenyl)sulfonylindole
CID 11339335
[1,3,5,7-tetraoxo-2-[4-(trifluoromethyl)phenyl]sulfonyloxypyrrolo[3,4-f]isoindol-6-yl] 4-(trifluoromethyl)benzenesulfonate
CID 87734882
7-methoxy-2,4-dimethylisoquinolin-1-one
CID 115022865
[bis(4-fluorophenyl)-(4-methoxyphenyl)-λ4-sulfanyl] 4-methylbenzenesulfonate
CID 139997928
5-methoxy-1-(4-methylphenyl)sulfonylindole-3-carbaldehyde
CID 14403889
(2,10-dimethoxy-5,7-dioxobenzo[d][2]benzazepin-6-yl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
CID 118409340
2,5-dimethoxyphenanthridin-6-one
CID 134964837
[3-(4-methoxyphenyl)-1-methyl-2-oxoquinolin-4-yl] 4-methylbenzenesulfonate
CID 101435857

Frequently Asked Questions

What is the IUPAC name of (2,10-dimethoxy-5,7-dioxobenzo[d][2]benzazepin-6-yl) 4-methylbenzenesulfonate?
The IUPAC name of (2,10-dimethoxy-5,7-dioxobenzo[d][2]benzazepin-6-yl) 4-methylbenzenesulfonate (CID 118409335) is (2,10-dimethoxy-5,7-dioxobenzo[d][2]benzazepin-6-yl) 4-methylbenzenesulfonate.
What is the SMILES notation for (2,10-dimethoxy-5,7-dioxobenzo[d][2]benzazepin-6-yl) 4-methylbenzenesulfonate?
The canonical SMILES for (2,10-dimethoxy-5,7-dioxobenzo[d][2]benzazepin-6-yl) 4-methylbenzenesulfonate is COc1ccc2c(=O)n(OS(=O)(=O)c3ccc(C)cc3)c(=O)c3ccc(OC)cc3c2c1.
What is the InChIKey of (2,10-dimethoxy-5,7-dioxobenzo[d][2]benzazepin-6-yl) 4-methylbenzenesulfonate?
The InChIKey is WKBHBDRKDHLHQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19NO7S/c1-14-4-8-17(9-5-14)32(27,28)31-24-22(25)18-10-6-15(29-2)12-20(18)21-13-16(30-3)7-11-19(21)23(24)26/h4-13H,1-3H3.
What are the key properties of (2,10-dimethoxy-5,7-dioxobenzo[d][2]benzazepin-6-yl) 4-methylbenzenesulfonate?
(2,10-dimethoxy-5,7-dioxobenzo[d][2]benzazepin-6-yl) 4-methylbenzenesulfonate has a molecular weight of 453.47 g/mol, XLogP of 2.66, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,10-dimethoxy-5,7-dioxobenzo[d][2]benzazepin-6-yl) 4-methylbenzenesulfonate is sourced from PubChem (CID 118409335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).