N-(8-methoxy-2-oxo-10-oxa-1-azatricyclo[7.5.1.05,15]pentadeca-3,5(15),6,8-tetraen-3-yl)-4-methylbenzenesulfonamide

C21H22N2O5S — CID 11441379

About N-(8-methoxy-2-oxo-10-oxa-1-azatricyclo[7.5.1.05,15]pentadeca-3,5(15),6,8-tetraen-3-yl)-4-methylbenzenesulfonamide

N-(8-methoxy-2-oxo-10-oxa-1-azatricyclo[7.5.1.05,15]pentadeca-3,5(15),6,8-tetraen-3-yl)-4-methylbenzenesulfonamide (PubChem CID 11441379) has the molecular formula C21H22N2O5S and a molecular weight of 414.48 g/mol. Its IUPAC name is N-(8-methoxy-2-oxo-10-oxa-1-azatricyclo[7.5.1.05,15]pentadeca-3,5(15),6,8-tetraen-3-yl)-4-methylbenzenesulfonamide.

Molecular Properties

• Compound Name: N-(8-methoxy-2-oxo-10-oxa-1-azatricyclo[7.5.1.05,15]pentadeca-3,5(15),6,8-tetraen-3-yl)-4-methylbenzenesulfonamide
• PubChem CID: 11441379
• Molecular Formula: C21H22N2O5S
• Molecular Weight: 414.48 g/mol
• Exact Mass: 414.12
• IUPAC Name: N-(8-methoxy-2-oxo-10-oxa-1-azatricyclo[7.5.1.05,15]pentadeca-3,5(15),6,8-tetraen-3-yl)-4-methylbenzenesulfonamide
• SMILES: COc1ccc2cc(NS(=O)(=O)c3ccc(C)cc3)c(=O)n3c2c1OCCCC3
• InChI: InChI=1S/C21H22N2O5S/c1-14-5-8-16(9-6-14)29(25,26)22-17-13-15-7-10-18(27-2)20-19(15)23(21(17)24)11-3-4-12-28-20/h5-10,13,22H,3-4,11-12H2,1-2H3
• InChIKey: NSXASCOZFCYOGD-UHFFFAOYSA-N
• XLogP: 3.29
• TPSA: 86.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.48
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(8-methoxy-2-oxo-10-oxa-1-azatricyclo[7.5.1.05,15]pentadeca-3,5(15),6,8-tetraen-3-yl)-4-methylbenzenesulfonamide?

The IUPAC name of N-(8-methoxy-2-oxo-10-oxa-1-azatricyclo[7.5.1.05,15]pentadeca-3,5(15),6,8-tetraen-3-yl)-4-methylbenzenesulfonamide (CID 11441379) is N-(8-methoxy-2-oxo-10-oxa-1-azatricyclo[7.5.1.05,15]pentadeca-3,5(15),6,8-tetraen-3-yl)-4-methylbenzenesulfonamide.

What is the SMILES notation for N-(8-methoxy-2-oxo-10-oxa-1-azatricyclo[7.5.1.05,15]pentadeca-3,5(15),6,8-tetraen-3-yl)-4-methylbenzenesulfonamide?

The canonical SMILES for N-(8-methoxy-2-oxo-10-oxa-1-azatricyclo[7.5.1.05,15]pentadeca-3,5(15),6,8-tetraen-3-yl)-4-methylbenzenesulfonamide is COc1ccc2cc(NS(=O)(=O)c3ccc(C)cc3)c(=O)n3c2c1OCCCC3.

What is the InChIKey of N-(8-methoxy-2-oxo-10-oxa-1-azatricyclo[7.5.1.05,15]pentadeca-3,5(15),6,8-tetraen-3-yl)-4-methylbenzenesulfonamide?

The InChIKey is NSXASCOZFCYOGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O5S/c1-14-5-8-16(9-6-14)29(25,26)22-17-13-15-7-10-18(27-2)20-19(15)23(21(17)24)11-3-4-12-28-20/h5-10,13,22H,3-4,11-12H2,1-2H3.

What are the key properties of N-(8-methoxy-2-oxo-10-oxa-1-azatricyclo[7.5.1.05,15]pentadeca-3,5(15),6,8-tetraen-3-yl)-4-methylbenzenesulfonamide?

N-(8-methoxy-2-oxo-10-oxa-1-azatricyclo[7.5.1.05,15]pentadeca-3,5(15),6,8-tetraen-3-yl)-4-methylbenzenesulfonamide has a molecular weight of 414.48 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(8-methoxy-2-oxo-10-oxa-1-azatricyclo[7.5.1.05,15]pentadeca-3,5(15),6,8-tetraen-3-yl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 11441379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).