2-butyl-6-methylsulfonylbenzo[de]isoquinoline-1,3-dione

C17H17NO4S — CID 154730932

IUPAC2-butyl-6-methylsulfonylbenzo[de]isoquinoline-1,3-dione
SMILESCCCCN1C(=O)c2cccc3c(S(C)(=O)=O)ccc(c23)C1=O
InChIInChI=1S/C17H17NO4S/c1-3-4-10-18-16(19)12-7-5-6-11-14(23(2,21)22)9-8-13(15(11)12)17(18)20/h5-9H,3-4,10H2,1-2H3
InChIKeyXJWPRGLACNOMLF-UHFFFAOYSA-N
MW331.39 g/mol
LogP2.64
Rot. Bonds4

About 2-butyl-6-methylsulfonylbenzo[de]isoquinoline-1,3-dione

2-butyl-6-methylsulfonylbenzo[de]isoquinoline-1,3-dione (PubChem CID 154730932) has the molecular formula C17H17NO4S and a molecular weight of 331.39 g/mol. Its IUPAC name is 2-butyl-6-methylsulfonylbenzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-butyl-6-methylsulfonylbenzo[de]isoquinoline-1,3-dione
PubChem CID154730932
Molecular FormulaC17H17NO4S
Molecular Weight331.39 g/mol
Exact Mass331.09
IUPAC Name2-butyl-6-methylsulfonylbenzo[de]isoquinoline-1,3-dione
SMILESCCCCN1C(=O)c2cccc3c(S(C)(=O)=O)ccc(c23)C1=O
InChIInChI=1S/C17H17NO4S/c1-3-4-10-18-16(19)12-7-5-6-11-14(23(2,21)22)9-8-13(15(11)12)17(18)20/h5-9H,3-4,10H2,1-2H3
InChIKeyXJWPRGLACNOMLF-UHFFFAOYSA-N
XLogP2.64
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3-methoxypropyl)-1,3-dioxobenzo[de]isoquinoline-6-sulfonic acid
CID 14745999
2-butyl-6-(2-hydroxyethylamino)benzo[de]isoquinoline-1,3-dione
CID 11674020
5-(1,3-dioxo-2-pentylbenzo[de]isoquinolin-6-yl)-16-pentyl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione
CID 102021514
7,18-dibutyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
CID 139206036
N-(2-butyl-1,3-dioxobenzo[de]isoquinolin-6-yl)-N-methylnitrous amide
CID 132523078
3-(2-butyl-1,3-dioxobenzo[de]isoquinolin-6-yl)propanoic acid
CID 58821985
6-(3-aminopropoxy)-2-butylbenzo[de]isoquinoline-1,3-dione
CID 132536505
6-(2-hydroxyethylamino)-2-octylbenzo[de]isoquinoline-1,3-dione
CID 44787344
2-butyl-6-(butylamino)-3-sulfanylidenebenzo[de]isoquinolin-1-one
CID 102581507
2-butyl-6-(2-phenylselanylethylamino)benzo[de]isoquinoline-1,3-dione
CID 70689394
2-butyl-6-[tert-butyl(diphenyl)silyl]oxybenzo[de]isoquinoline-1,3-dione
CID 102219022
4-[2-(2-butyl-1,3-dioxobenzo[de]isoquinolin-6-yl)ethynyl]benzonitrile
CID 102216269

Frequently Asked Questions

What is the IUPAC name of 2-butyl-6-methylsulfonylbenzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-butyl-6-methylsulfonylbenzo[de]isoquinoline-1,3-dione (CID 154730932) is 2-butyl-6-methylsulfonylbenzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-butyl-6-methylsulfonylbenzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-butyl-6-methylsulfonylbenzo[de]isoquinoline-1,3-dione is CCCCN1C(=O)c2cccc3c(S(C)(=O)=O)ccc(c23)C1=O.
What is the InChIKey of 2-butyl-6-methylsulfonylbenzo[de]isoquinoline-1,3-dione?
The InChIKey is XJWPRGLACNOMLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO4S/c1-3-4-10-18-16(19)12-7-5-6-11-14(23(2,21)22)9-8-13(15(11)12)17(18)20/h5-9H,3-4,10H2,1-2H3.
What are the key properties of 2-butyl-6-methylsulfonylbenzo[de]isoquinoline-1,3-dione?
2-butyl-6-methylsulfonylbenzo[de]isoquinoline-1,3-dione has a molecular weight of 331.39 g/mol, XLogP of 2.64, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-6-methylsulfonylbenzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 154730932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).