2-(benzenesulfonamido)-N-(6,7-dioxo-4,5,8,9,10,11-hexahydro-[1,2]oxazolo[5,4-e]azecin-5-yl)-3-methylbutanamide

C21H26N4O6S — CID 138731105

IUPAC2-(benzenesulfonamido)-N-(6,7-dioxo-4,5,8,9,10,11-hexahydro-[1,2]oxazolo[5,4-e]azecin-5-yl)-3-methylbutanamide
SMILESCC(C)C(NS(=O)(=O)c1ccccc1)C(=O)NC1Cc2cnoc2CCCNC(=O)C1=O
InChIInChI=1S/C21H26N4O6S/c1-13(2)18(25-32(29,30)15-7-4-3-5-8-15)20(27)24-16-11-14-12-23-31-17(14)9-6-10-22-21(28)19(16)26/h3-5,7-8,12-13,16,18,25H,6,9-11H2,1-2H3,(H,22,28)(H,24,27)
InChIKeyWWLMKGOFLAGNRH-UHFFFAOYSA-N
MW462.53 g/mol
LogP0.34
Rot. Bonds6

About 2-(benzenesulfonamido)-N-(6,7-dioxo-4,5,8,9,10,11-hexahydro-[1,2]oxazolo[5,4-e]azecin-5-yl)-3-methylbutanamide

2-(benzenesulfonamido)-N-(6,7-dioxo-4,5,8,9,10,11-hexahydro-[1,2]oxazolo[5,4-e]azecin-5-yl)-3-methylbutanamide (PubChem CID 138731105) has the molecular formula C21H26N4O6S and a molecular weight of 462.53 g/mol. Its IUPAC name is 2-(benzenesulfonamido)-N-(6,7-dioxo-4,5,8,9,10,11-hexahydro-[1,2]oxazolo[5,4-e]azecin-5-yl)-3-methylbutanamide.

Molecular Properties

Compound Name2-(benzenesulfonamido)-N-(6,7-dioxo-4,5,8,9,10,11-hexahydro-[1,2]oxazolo[5,4-e]azecin-5-yl)-3-methylbutanamide
PubChem CID138731105
Molecular FormulaC21H26N4O6S
Molecular Weight462.53 g/mol
Exact Mass462.16
IUPAC Name2-(benzenesulfonamido)-N-(6,7-dioxo-4,5,8,9,10,11-hexahydro-[1,2]oxazolo[5,4-e]azecin-5-yl)-3-methylbutanamide
SMILESCC(C)C(NS(=O)(=O)c1ccccc1)C(=O)NC1Cc2cnoc2CCCNC(=O)C1=O
InChIInChI=1S/C21H26N4O6S/c1-13(2)18(25-32(29,30)15-7-4-3-5-8-15)20(27)24-16-11-14-12-23-31-17(14)9-6-10-22-21(28)19(16)26/h3-5,7-8,12-13,16,18,25H,6,9-11H2,1-2H3,(H,22,28)(H,24,27)
InChIKeyWWLMKGOFLAGNRH-UHFFFAOYSA-N
XLogP0.34
TPSA147.47 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.53
LogP ≤ 50.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 2-(benzenesulfonamido)-N-(6,7-dioxo-4,5,8,9,10,11-hexahydro-[1,2]oxazolo[5,4-e]azecin-5-yl)-3-methylbutanamide?
The IUPAC name of 2-(benzenesulfonamido)-N-(6,7-dioxo-4,5,8,9,10,11-hexahydro-[1,2]oxazolo[5,4-e]azecin-5-yl)-3-methylbutanamide (CID 138731105) is 2-(benzenesulfonamido)-N-(6,7-dioxo-4,5,8,9,10,11-hexahydro-[1,2]oxazolo[5,4-e]azecin-5-yl)-3-methylbutanamide.
What is the SMILES notation for 2-(benzenesulfonamido)-N-(6,7-dioxo-4,5,8,9,10,11-hexahydro-[1,2]oxazolo[5,4-e]azecin-5-yl)-3-methylbutanamide?
The canonical SMILES for 2-(benzenesulfonamido)-N-(6,7-dioxo-4,5,8,9,10,11-hexahydro-[1,2]oxazolo[5,4-e]azecin-5-yl)-3-methylbutanamide is CC(C)C(NS(=O)(=O)c1ccccc1)C(=O)NC1Cc2cnoc2CCCNC(=O)C1=O.
What is the InChIKey of 2-(benzenesulfonamido)-N-(6,7-dioxo-4,5,8,9,10,11-hexahydro-[1,2]oxazolo[5,4-e]azecin-5-yl)-3-methylbutanamide?
The InChIKey is WWLMKGOFLAGNRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O6S/c1-13(2)18(25-32(29,30)15-7-4-3-5-8-15)20(27)24-16-11-14-12-23-31-17(14)9-6-10-22-21(28)19(16)26/h3-5,7-8,12-13,16,18,25H,6,9-11H2,1-2H3,(H,22,28)(H,24,27).
What are the key properties of 2-(benzenesulfonamido)-N-(6,7-dioxo-4,5,8,9,10,11-hexahydro-[1,2]oxazolo[5,4-e]azecin-5-yl)-3-methylbutanamide?
2-(benzenesulfonamido)-N-(6,7-dioxo-4,5,8,9,10,11-hexahydro-[1,2]oxazolo[5,4-e]azecin-5-yl)-3-methylbutanamide has a molecular weight of 462.53 g/mol, XLogP of 0.34, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonamido)-N-(6,7-dioxo-4,5,8,9,10,11-hexahydro-[1,2]oxazolo[5,4-e]azecin-5-yl)-3-methylbutanamide is sourced from PubChem (CID 138731105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).