(6-morpholin-4-ylsulfonyl-1,3-dioxobenzo[de]isoquinolin-2-yl) benzenesulfonate

C22H18N2O8S2 — CID 51056680

IUPAC(6-morpholin-4-ylsulfonyl-1,3-dioxobenzo[de]isoquinolin-2-yl) benzenesulfonate
SMILESO=C1c2cccc3c(S(=O)(=O)N4CCOCC4)ccc(c23)C(=O)N1OS(=O)(=O)c1ccccc1
InChIInChI=1S/C22H18N2O8S2/c25-21-17-8-4-7-16-19(33(27,28)23-11-13-31-14-12-23)10-9-18(20(16)17)22(26)24(21)32-34(29,30)15-5-2-1-3-6-15/h1-10H,11-14H2
InChIKeyQSEFNMLCNXVMHI-UHFFFAOYSA-N
MW502.53 g/mol
LogP1.78
Rot. Bonds5

About (6-morpholin-4-ylsulfonyl-1,3-dioxobenzo[de]isoquinolin-2-yl) benzenesulfonate

(6-morpholin-4-ylsulfonyl-1,3-dioxobenzo[de]isoquinolin-2-yl) benzenesulfonate (PubChem CID 51056680) has the molecular formula C22H18N2O8S2 and a molecular weight of 502.53 g/mol. Its IUPAC name is (6-morpholin-4-ylsulfonyl-1,3-dioxobenzo[de]isoquinolin-2-yl) benzenesulfonate.

Molecular Properties

Compound Name(6-morpholin-4-ylsulfonyl-1,3-dioxobenzo[de]isoquinolin-2-yl) benzenesulfonate
PubChem CID51056680
Molecular FormulaC22H18N2O8S2
Molecular Weight502.53 g/mol
Exact Mass502.05
IUPAC Name(6-morpholin-4-ylsulfonyl-1,3-dioxobenzo[de]isoquinolin-2-yl) benzenesulfonate
SMILESO=C1c2cccc3c(S(=O)(=O)N4CCOCC4)ccc(c23)C(=O)N1OS(=O)(=O)c1ccccc1
InChIInChI=1S/C22H18N2O8S2/c25-21-17-8-4-7-16-19(33(27,28)23-11-13-31-14-12-23)10-9-18(20(16)17)22(26)24(21)32-34(29,30)15-5-2-1-3-6-15/h1-10H,11-14H2
InChIKeyQSEFNMLCNXVMHI-UHFFFAOYSA-N
XLogP1.78
TPSA127.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.53
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-(4-bromonaphthalen-1-yl)sulfonylmorpholine
CID 1372559
1-(cyclohexanecarbonyl)-6-morpholin-4-ylsulfonylbenzo[cd]indol-2-one
CID 16804497
4-(benzenesulfonyl)morpholine;ethane
CID 143200179
2-(1,3-dioxoisoindol-2-yl)-6-morpholin-4-ylbenzo[de]isoquinoline-1,3-dione
CID 3941057
N-(2-morpholin-4-ylsulfonylphenyl)benzenesulfonamide
CID 167792664
(1,3-dioxobenzo[de]isoquinolin-2-yl) 1,2-dimethyl-1,2-dihydroacenaphthylene-5-sulfonate
CID 170532158
2-morpholin-4-ylsulfonylphenol
CID 79020270
4-(2-chlorophenyl)sulfonylmorpholine
CID 7938037
N,N-diethyl-4-(1-ethyl-6-morpholin-4-ylsulfonylbenzo[cd]indol-1-ium-2-yl)aniline
CID 58705035
2-(benzenesulfonyl)-1,3-dioxobenzo[de]isoquinoline-6-carboxylic acid
CID 171977811
2-morpholin-4-ylsulfonylbenzenesulfonamide
CID 43342653
4-[3-(3-morpholin-4-ylsulfonylphenyl)sulfonylphenyl]sulfonylmorpholine
CID 2054799

Frequently Asked Questions

What is the IUPAC name of (6-morpholin-4-ylsulfonyl-1,3-dioxobenzo[de]isoquinolin-2-yl) benzenesulfonate?
The IUPAC name of (6-morpholin-4-ylsulfonyl-1,3-dioxobenzo[de]isoquinolin-2-yl) benzenesulfonate (CID 51056680) is (6-morpholin-4-ylsulfonyl-1,3-dioxobenzo[de]isoquinolin-2-yl) benzenesulfonate.
What is the SMILES notation for (6-morpholin-4-ylsulfonyl-1,3-dioxobenzo[de]isoquinolin-2-yl) benzenesulfonate?
The canonical SMILES for (6-morpholin-4-ylsulfonyl-1,3-dioxobenzo[de]isoquinolin-2-yl) benzenesulfonate is O=C1c2cccc3c(S(=O)(=O)N4CCOCC4)ccc(c23)C(=O)N1OS(=O)(=O)c1ccccc1.
What is the InChIKey of (6-morpholin-4-ylsulfonyl-1,3-dioxobenzo[de]isoquinolin-2-yl) benzenesulfonate?
The InChIKey is QSEFNMLCNXVMHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O8S2/c25-21-17-8-4-7-16-19(33(27,28)23-11-13-31-14-12-23)10-9-18(20(16)17)22(26)24(21)32-34(29,30)15-5-2-1-3-6-15/h1-10H,11-14H2.
What are the key properties of (6-morpholin-4-ylsulfonyl-1,3-dioxobenzo[de]isoquinolin-2-yl) benzenesulfonate?
(6-morpholin-4-ylsulfonyl-1,3-dioxobenzo[de]isoquinolin-2-yl) benzenesulfonate has a molecular weight of 502.53 g/mol, XLogP of 1.78, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6-morpholin-4-ylsulfonyl-1,3-dioxobenzo[de]isoquinolin-2-yl) benzenesulfonate is sourced from PubChem (CID 51056680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).