N-[1-(4,5-dioxo-12-oxa-6,14-diazabicyclo[9.2.1]tetradeca-1(13),11(14)-dien-3-yl)-4-methyl-2-oxopentan-3-yl]benzenesulfonamide

C23H29N3O6S — CID 160755572

About N-[1-(4,5-dioxo-12-oxa-6,14-diazabicyclo[9.2.1]tetradeca-1(13),11(14)-dien-3-yl)-4-methyl-2-oxopentan-3-yl]benzenesulfonamide

N-[1-(4,5-dioxo-12-oxa-6,14-diazabicyclo[9.2.1]tetradeca-1(13),11(14)-dien-3-yl)-4-methyl-2-oxopentan-3-yl]benzenesulfonamide (PubChem CID 160755572) has the molecular formula C23H29N3O6S and a molecular weight of 475.57 g/mol. Its IUPAC name is N-[1-(4,5-dioxo-12-oxa-6,14-diazabicyclo[9.2.1]tetradeca-1(13),11(14)-dien-3-yl)-4-methyl-2-oxopentan-3-yl]benzenesulfonamide.

Molecular Properties

• Compound Name: N-[1-(4,5-dioxo-12-oxa-6,14-diazabicyclo[9.2.1]tetradeca-1(13),11(14)-dien-3-yl)-4-methyl-2-oxopentan-3-yl]benzenesulfonamide
• PubChem CID: 160755572
• Molecular Formula: C23H29N3O6S
• Molecular Weight: 475.57 g/mol
• Exact Mass: 475.18
• IUPAC Name: N-[1-(4,5-dioxo-12-oxa-6,14-diazabicyclo[9.2.1]tetradeca-1(13),11(14)-dien-3-yl)-4-methyl-2-oxopentan-3-yl]benzenesulfonamide
• SMILES: CC(C)C(NS(=O)(=O)c1ccccc1)C(=O)CC1Cc2coc(n2)CCCCNC(=O)C1=O
• InChI: InChI=1S/C23H29N3O6S/c1-15(2)21(26-33(30,31)18-8-4-3-5-9-18)19(27)13-16-12-17-14-32-20(25-17)10-6-7-11-24-23(29)22(16)28/h3-5,8-9,14-16,21,26H,6-7,10-13H2,1-2H3,(H,24,29)
• InChIKey: RXJPCCPDTOBJGR-UHFFFAOYSA-N
• XLogP: 1.82
• TPSA: 135.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.57
LogP ≤ 5	1.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-(4,5-dioxo-12-oxa-6,14-diazabicyclo[9.2.1]tetradeca-1(13),11(14)-dien-3-yl)-4-methyl-2-oxopentan-3-yl]benzenesulfonamide?

The IUPAC name of N-[1-(4,5-dioxo-12-oxa-6,14-diazabicyclo[9.2.1]tetradeca-1(13),11(14)-dien-3-yl)-4-methyl-2-oxopentan-3-yl]benzenesulfonamide (CID 160755572) is N-[1-(4,5-dioxo-12-oxa-6,14-diazabicyclo[9.2.1]tetradeca-1(13),11(14)-dien-3-yl)-4-methyl-2-oxopentan-3-yl]benzenesulfonamide.

What is the SMILES notation for N-[1-(4,5-dioxo-12-oxa-6,14-diazabicyclo[9.2.1]tetradeca-1(13),11(14)-dien-3-yl)-4-methyl-2-oxopentan-3-yl]benzenesulfonamide?

The canonical SMILES for N-[1-(4,5-dioxo-12-oxa-6,14-diazabicyclo[9.2.1]tetradeca-1(13),11(14)-dien-3-yl)-4-methyl-2-oxopentan-3-yl]benzenesulfonamide is CC(C)C(NS(=O)(=O)c1ccccc1)C(=O)CC1Cc2coc(n2)CCCCNC(=O)C1=O.

What is the InChIKey of N-[1-(4,5-dioxo-12-oxa-6,14-diazabicyclo[9.2.1]tetradeca-1(13),11(14)-dien-3-yl)-4-methyl-2-oxopentan-3-yl]benzenesulfonamide?

The InChIKey is RXJPCCPDTOBJGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O6S/c1-15(2)21(26-33(30,31)18-8-4-3-5-9-18)19(27)13-16-12-17-14-32-20(25-17)10-6-7-11-24-23(29)22(16)28/h3-5,8-9,14-16,21,26H,6-7,10-13H2,1-2H3,(H,24,29).

What are the key properties of N-[1-(4,5-dioxo-12-oxa-6,14-diazabicyclo[9.2.1]tetradeca-1(13),11(14)-dien-3-yl)-4-methyl-2-oxopentan-3-yl]benzenesulfonamide?

N-[1-(4,5-dioxo-12-oxa-6,14-diazabicyclo[9.2.1]tetradeca-1(13),11(14)-dien-3-yl)-4-methyl-2-oxopentan-3-yl]benzenesulfonamide has a molecular weight of 475.57 g/mol, XLogP of 1.82, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(4,5-dioxo-12-oxa-6,14-diazabicyclo[9.2.1]tetradeca-1(13),11(14)-dien-3-yl)-4-methyl-2-oxopentan-3-yl]benzenesulfonamide is sourced from PubChem (CID 160755572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).