ethyl 4-[[3-(azepan-1-yl)-1,4-dioxonaphthalen-2-yl]sulfonylamino]benzoate

C25H26N2O6S — CID 25043111

IUPACethyl 4-[[3-(azepan-1-yl)-1,4-dioxonaphthalen-2-yl]sulfonylamino]benzoate
SMILESCCOC(=O)c1ccc(NS(=O)(=O)C2=C(N3CCCCCC3)C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C25H26N2O6S/c1-2-33-25(30)17-11-13-18(14-12-17)26-34(31,32)24-21(27-15-7-3-4-8-16-27)22(28)19-9-5-6-10-20(19)23(24)29/h5-6,9-14,26H,2-4,7-8,15-16H2,1H3
InChIKeyJVZMCVAPVYQZPD-UHFFFAOYSA-N
MW482.56 g/mol
LogP3.77
Rot. Bonds6

About ethyl 4-[[3-(azepan-1-yl)-1,4-dioxonaphthalen-2-yl]sulfonylamino]benzoate

ethyl 4-[[3-(azepan-1-yl)-1,4-dioxonaphthalen-2-yl]sulfonylamino]benzoate (PubChem CID 25043111) has the molecular formula C25H26N2O6S and a molecular weight of 482.56 g/mol. Its IUPAC name is ethyl 4-[[3-(azepan-1-yl)-1,4-dioxonaphthalen-2-yl]sulfonylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[3-(azepan-1-yl)-1,4-dioxonaphthalen-2-yl]sulfonylamino]benzoate
PubChem CID25043111
Molecular FormulaC25H26N2O6S
Molecular Weight482.56 g/mol
Exact Mass482.15
IUPAC Nameethyl 4-[[3-(azepan-1-yl)-1,4-dioxonaphthalen-2-yl]sulfonylamino]benzoate
SMILESCCOC(=O)c1ccc(NS(=O)(=O)C2=C(N3CCCCCC3)C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C25H26N2O6S/c1-2-33-25(30)17-11-13-18(14-12-17)26-34(31,32)24-21(27-15-7-3-4-8-16-27)22(28)19-9-5-6-10-20(19)23(24)29/h5-6,9-14,26H,2-4,7-8,15-16H2,1H3
InChIKeyJVZMCVAPVYQZPD-UHFFFAOYSA-N
XLogP3.77
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.56
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

Analyze ethyl 4-[[3-(azepan-1-yl)-1,4-dioxonaphthalen-2-yl]sulfonylamino]benzoate with MolForge

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Related Compounds

N-(4-methylphenyl)-1,4-dioxo-3-pyrrolidin-1-ylnaphthalene-2-sulfonamide
CID 25037207
N-(3,4-dimethylphenyl)-1,4-dioxo-3-piperidin-1-ylnaphthalene-2-sulfonamide
CID 25037243
1,4-dioxo-N-(4-phenoxyphenyl)-3-pyrrolidin-1-ylnaphthalene-2-sulfonamide
CID 25036232
3-(azepan-1-yl)-N-(3-methylphenyl)-1,4-dioxonaphthalene-2-sulfonamide
CID 25040757
3-(azepan-1-yl)-N-(4-nitrophenyl)-1,4-dioxonaphthalene-2-sulfonamide
CID 25043834
N-(3,4-dichlorophenyl)-1,4-dioxo-3-piperidin-1-ylnaphthalene-2-sulfonamide
CID 25042727
N-butan-2-yl-1,4-dioxo-3-piperidin-1-ylnaphthalene-2-sulfonamide
CID 25048727
ethyl N-(1,4-dioxo-3-piperidin-1-ylnaphthalen-2-yl)carbamate
CID 4154822
N-(3-chlorophenyl)-1,4-dioxo-3-piperidin-1-ylnaphthalene-2-sulfonamide
CID 25048658
3-(azepan-1-yl)-N-(3-fluorophenyl)-1,4-dioxonaphthalene-2-sulfonamide
CID 25041258
ethyl 4-[(4-iodophenyl)sulfamoyl]benzoate
CID 26967680
(1,3-dioxoisoindol-2-yl)methyl 4-[(4-ethoxyphenyl)sulfonylamino]benzoate
CID 16596216

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[3-(azepan-1-yl)-1,4-dioxonaphthalen-2-yl]sulfonylamino]benzoate?
The IUPAC name of ethyl 4-[[3-(azepan-1-yl)-1,4-dioxonaphthalen-2-yl]sulfonylamino]benzoate (CID 25043111) is ethyl 4-[[3-(azepan-1-yl)-1,4-dioxonaphthalen-2-yl]sulfonylamino]benzoate.
What is the SMILES notation for ethyl 4-[[3-(azepan-1-yl)-1,4-dioxonaphthalen-2-yl]sulfonylamino]benzoate?
The canonical SMILES for ethyl 4-[[3-(azepan-1-yl)-1,4-dioxonaphthalen-2-yl]sulfonylamino]benzoate is CCOC(=O)c1ccc(NS(=O)(=O)C2=C(N3CCCCCC3)C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of ethyl 4-[[3-(azepan-1-yl)-1,4-dioxonaphthalen-2-yl]sulfonylamino]benzoate?
The InChIKey is JVZMCVAPVYQZPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O6S/c1-2-33-25(30)17-11-13-18(14-12-17)26-34(31,32)24-21(27-15-7-3-4-8-16-27)22(28)19-9-5-6-10-20(19)23(24)29/h5-6,9-14,26H,2-4,7-8,15-16H2,1H3.
What are the key properties of ethyl 4-[[3-(azepan-1-yl)-1,4-dioxonaphthalen-2-yl]sulfonylamino]benzoate?
ethyl 4-[[3-(azepan-1-yl)-1,4-dioxonaphthalen-2-yl]sulfonylamino]benzoate has a molecular weight of 482.56 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[3-(azepan-1-yl)-1,4-dioxonaphthalen-2-yl]sulfonylamino]benzoate is sourced from PubChem (CID 25043111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).