4-[6-(butylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]benzenesulfonamide

C22H21N3O4S — CID 71741249

IUPAC4-[6-(butylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]benzenesulfonamide
SMILESCCCCNc1ccc2c3c(cccc13)C(=O)N(c1ccc(S(N)(=O)=O)cc1)C2=O
InChIInChI=1S/C22H21N3O4S/c1-2-3-13-24-19-12-11-18-20-16(19)5-4-6-17(20)21(26)25(22(18)27)14-7-9-15(10-8-14)30(23,28)29/h4-12,24H,2-3,13H2,1H3,(H2,23,28,29)
InChIKeyCURXQDRWIYYARW-UHFFFAOYSA-N
MW423.49 g/mol
LogP3.50
Rot. Bonds6

About 4-[6-(butylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]benzenesulfonamide

4-[6-(butylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]benzenesulfonamide (PubChem CID 71741249) has the molecular formula C22H21N3O4S and a molecular weight of 423.49 g/mol. Its IUPAC name is 4-[6-(butylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[6-(butylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]benzenesulfonamide
PubChem CID71741249
Molecular FormulaC22H21N3O4S
Molecular Weight423.49 g/mol
Exact Mass423.13
IUPAC Name4-[6-(butylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]benzenesulfonamide
SMILESCCCCNc1ccc2c3c(cccc13)C(=O)N(c1ccc(S(N)(=O)=O)cc1)C2=O
InChIInChI=1S/C22H21N3O4S/c1-2-3-13-24-19-12-11-18-20-16(19)5-4-6-17(20)21(26)25(22(18)27)14-7-9-15(10-8-14)30(23,28)29/h4-12,24H,2-3,13H2,1H3,(H2,23,28,29)
InChIKeyCURXQDRWIYYARW-UHFFFAOYSA-N
XLogP3.50
TPSA109.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-(butylamino)-2-methylbenzo[de]isoquinoline-1,3-dione
CID 89468093
6-(2-aminoethylamino)-2-phenylbenzo[de]isoquinoline-1,3-dione
CID 11566147
2-ethyl-6-(pentylamino)benzo[de]isoquinoline-1,3-dione
CID 86178642
6-(2-aminoethylamino)-2-(4-methoxyphenyl)benzo[de]isoquinoline-1,3-dione
CID 15404948
2-butyl-6-(butylamino)-3-sulfanylidenebenzo[de]isoquinolin-1-one
CID 102581507
2-(4-bromophenyl)-6-(2-hydroxyethylamino)benzo[de]isoquinoline-1,3-dione
CID 11596714
6-(butylamino)-2-(3-oxobutyl)benzo[de]isoquinoline-1,3-dione
CID 149458345
2-butyl-6-(2-hydroxyethylamino)benzo[de]isoquinoline-1,3-dione
CID 11674020
4-aminobenzenesulfonamide;4-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)benzenesulfonamide;8-bromo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione
CID 160500921
6-(2-hydroxyethylamino)-2-octylbenzo[de]isoquinoline-1,3-dione
CID 44787344
6-(2-aminoethylamino)-2-(3-bromophenyl)benzo[de]isoquinoline-1,3-dione
CID 11603937
8-[6-(hexadecylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]octanoic acid
CID 171854341

Frequently Asked Questions

What is the IUPAC name of 4-[6-(butylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]benzenesulfonamide?
The IUPAC name of 4-[6-(butylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]benzenesulfonamide (CID 71741249) is 4-[6-(butylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-[6-(butylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]benzenesulfonamide?
The canonical SMILES for 4-[6-(butylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]benzenesulfonamide is CCCCNc1ccc2c3c(cccc13)C(=O)N(c1ccc(S(N)(=O)=O)cc1)C2=O.
What is the InChIKey of 4-[6-(butylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]benzenesulfonamide?
The InChIKey is CURXQDRWIYYARW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4S/c1-2-3-13-24-19-12-11-18-20-16(19)5-4-6-17(20)21(26)25(22(18)27)14-7-9-15(10-8-14)30(23,28)29/h4-12,24H,2-3,13H2,1H3,(H2,23,28,29).
What are the key properties of 4-[6-(butylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]benzenesulfonamide?
4-[6-(butylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]benzenesulfonamide has a molecular weight of 423.49 g/mol, XLogP of 3.50, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(butylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]benzenesulfonamide is sourced from PubChem (CID 71741249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).