N-[1-(6,7-dioxo-1,5-oxazonan-8-yl)-5-methyl-2-oxohexan-3-yl]benzenesulfonamide

C20H28N2O6S — CID 149306185

IUPACN-[1-(6,7-dioxo-1,5-oxazonan-8-yl)-5-methyl-2-oxohexan-3-yl]benzenesulfonamide
SMILESCC(C)CC(NS(=O)(=O)c1ccccc1)C(=O)CC1COCCCNC(=O)C1=O
InChIInChI=1S/C20H28N2O6S/c1-14(2)11-17(22-29(26,27)16-7-4-3-5-8-16)18(23)12-15-13-28-10-6-9-21-20(25)19(15)24/h3-5,7-8,14-15,17,22H,6,9-13H2,1-2H3,(H,21,25)
InChIKeyXXSFVMBYSLFZQE-UHFFFAOYSA-N
MW424.52 g/mol
LogP1.06
Rot. Bonds8

About N-[1-(6,7-dioxo-1,5-oxazonan-8-yl)-5-methyl-2-oxohexan-3-yl]benzenesulfonamide

N-[1-(6,7-dioxo-1,5-oxazonan-8-yl)-5-methyl-2-oxohexan-3-yl]benzenesulfonamide (PubChem CID 149306185) has the molecular formula C20H28N2O6S and a molecular weight of 424.52 g/mol. Its IUPAC name is N-[1-(6,7-dioxo-1,5-oxazonan-8-yl)-5-methyl-2-oxohexan-3-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-[1-(6,7-dioxo-1,5-oxazonan-8-yl)-5-methyl-2-oxohexan-3-yl]benzenesulfonamide
PubChem CID149306185
Molecular FormulaC20H28N2O6S
Molecular Weight424.52 g/mol
Exact Mass424.17
IUPAC NameN-[1-(6,7-dioxo-1,5-oxazonan-8-yl)-5-methyl-2-oxohexan-3-yl]benzenesulfonamide
SMILESCC(C)CC(NS(=O)(=O)c1ccccc1)C(=O)CC1COCCCNC(=O)C1=O
InChIInChI=1S/C20H28N2O6S/c1-14(2)11-17(22-29(26,27)16-7-4-3-5-8-16)18(23)12-15-13-28-10-6-9-21-20(25)19(15)24/h3-5,7-8,14-15,17,22H,6,9-13H2,1-2H3,(H,21,25)
InChIKeyXXSFVMBYSLFZQE-UHFFFAOYSA-N
XLogP1.06
TPSA118.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.52
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-(6,7-dioxo-1,5-oxazonan-8-yl)-5-methyl-2-oxohexan-3-yl]benzenesulfonamide?
The IUPAC name of N-[1-(6,7-dioxo-1,5-oxazonan-8-yl)-5-methyl-2-oxohexan-3-yl]benzenesulfonamide (CID 149306185) is N-[1-(6,7-dioxo-1,5-oxazonan-8-yl)-5-methyl-2-oxohexan-3-yl]benzenesulfonamide.
What is the SMILES notation for N-[1-(6,7-dioxo-1,5-oxazonan-8-yl)-5-methyl-2-oxohexan-3-yl]benzenesulfonamide?
The canonical SMILES for N-[1-(6,7-dioxo-1,5-oxazonan-8-yl)-5-methyl-2-oxohexan-3-yl]benzenesulfonamide is CC(C)CC(NS(=O)(=O)c1ccccc1)C(=O)CC1COCCCNC(=O)C1=O.
What is the InChIKey of N-[1-(6,7-dioxo-1,5-oxazonan-8-yl)-5-methyl-2-oxohexan-3-yl]benzenesulfonamide?
The InChIKey is XXSFVMBYSLFZQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O6S/c1-14(2)11-17(22-29(26,27)16-7-4-3-5-8-16)18(23)12-15-13-28-10-6-9-21-20(25)19(15)24/h3-5,7-8,14-15,17,22H,6,9-13H2,1-2H3,(H,21,25).
What are the key properties of N-[1-(6,7-dioxo-1,5-oxazonan-8-yl)-5-methyl-2-oxohexan-3-yl]benzenesulfonamide?
N-[1-(6,7-dioxo-1,5-oxazonan-8-yl)-5-methyl-2-oxohexan-3-yl]benzenesulfonamide has a molecular weight of 424.52 g/mol, XLogP of 1.06, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(6,7-dioxo-1,5-oxazonan-8-yl)-5-methyl-2-oxohexan-3-yl]benzenesulfonamide is sourced from PubChem (CID 149306185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).