[4-[acetyl-(1-methyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]naphthalen-1-yl] acetate

C26H20N2O6S — CID 4856199

IUPAC[4-[acetyl-(1-methyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]naphthalen-1-yl] acetate
SMILESCC(=O)Oc1ccc(N(C(C)=O)S(=O)(=O)c2ccc3c4c(cccc24)C(=O)N3C)c2ccccc12
InChIInChI=1S/C26H20N2O6S/c1-15(29)28(21-11-13-23(34-16(2)30)18-8-5-4-7-17(18)21)35(32,33)24-14-12-22-25-19(24)9-6-10-20(25)26(31)27(22)3/h4-14H,1-3H3
InChIKeyQEAXHTPYZOXNKL-UHFFFAOYSA-N
MW488.52 g/mol
LogP4.25
Rot. Bonds4

About [4-[acetyl-(1-methyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]naphthalen-1-yl] acetate

[4-[acetyl-(1-methyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]naphthalen-1-yl] acetate (PubChem CID 4856199) has the molecular formula C26H20N2O6S and a molecular weight of 488.52 g/mol. Its IUPAC name is [4-[acetyl-(1-methyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]naphthalen-1-yl] acetate.

Molecular Properties

Compound Name[4-[acetyl-(1-methyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]naphthalen-1-yl] acetate
PubChem CID4856199
Molecular FormulaC26H20N2O6S
Molecular Weight488.52 g/mol
Exact Mass488.10
IUPAC Name[4-[acetyl-(1-methyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]naphthalen-1-yl] acetate
SMILESCC(=O)Oc1ccc(N(C(C)=O)S(=O)(=O)c2ccc3c4c(cccc24)C(=O)N3C)c2ccccc12
InChIInChI=1S/C26H20N2O6S/c1-15(29)28(21-11-13-23(34-16(2)30)18-8-5-4-7-17(18)21)35(32,33)24-14-12-22-25-19(24)9-6-10-20(25)26(31)27(22)3/h4-14H,1-3H3
InChIKeyQEAXHTPYZOXNKL-UHFFFAOYSA-N
XLogP4.25
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.52
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[acetyl-(1-methyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]naphthalen-1-yl] acetate?
The IUPAC name of [4-[acetyl-(1-methyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]naphthalen-1-yl] acetate (CID 4856199) is [4-[acetyl-(1-methyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]naphthalen-1-yl] acetate.
What is the SMILES notation for [4-[acetyl-(1-methyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]naphthalen-1-yl] acetate?
The canonical SMILES for [4-[acetyl-(1-methyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]naphthalen-1-yl] acetate is CC(=O)Oc1ccc(N(C(C)=O)S(=O)(=O)c2ccc3c4c(cccc24)C(=O)N3C)c2ccccc12.
What is the InChIKey of [4-[acetyl-(1-methyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]naphthalen-1-yl] acetate?
The InChIKey is QEAXHTPYZOXNKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N2O6S/c1-15(29)28(21-11-13-23(34-16(2)30)18-8-5-4-7-17(18)21)35(32,33)24-14-12-22-25-19(24)9-6-10-20(25)26(31)27(22)3/h4-14H,1-3H3.
What are the key properties of [4-[acetyl-(1-methyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]naphthalen-1-yl] acetate?
[4-[acetyl-(1-methyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]naphthalen-1-yl] acetate has a molecular weight of 488.52 g/mol, XLogP of 4.25, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[acetyl-(1-methyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]naphthalen-1-yl] acetate is sourced from PubChem (CID 4856199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).