N-ethyl-10-hydroxy-2-(4-methylsulfonylphenyl)-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxamide

C21H20N2O6S — CID 145049496

About N-ethyl-10-hydroxy-2-(4-methylsulfonylphenyl)-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxamide

N-ethyl-10-hydroxy-2-(4-methylsulfonylphenyl)-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxamide (PubChem CID 145049496) has the molecular formula C21H20N2O6S and a molecular weight of 428.47 g/mol. Its IUPAC name is N-ethyl-10-hydroxy-2-(4-methylsulfonylphenyl)-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxamide.

Molecular Properties

• Compound Name: N-ethyl-10-hydroxy-2-(4-methylsulfonylphenyl)-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxamide
• PubChem CID: 145049496
• Molecular Formula: C21H20N2O6S
• Molecular Weight: 428.47 g/mol
• Exact Mass: 428.10
• IUPAC Name: N-ethyl-10-hydroxy-2-(4-methylsulfonylphenyl)-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxamide
• SMILES: CCNC(=O)c1c(O)c2cccc3c2n(c1=O)C(c1ccc(S(C)(=O)=O)cc1)CO3
• InChI: InChI=1S/C21H20N2O6S/c1-3-22-20(25)17-19(24)14-5-4-6-16-18(14)23(21(17)26)15(11-29-16)12-7-9-13(10-8-12)30(2,27)28/h4-10,15,24H,3,11H2,1-2H3,(H,22,25)
• InChIKey: LRAGJUPKWWGHDR-UHFFFAOYSA-N
• XLogP: 1.84
• TPSA: 114.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.47
LogP ≤ 5	1.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-ethyl-10-hydroxy-2-(4-methylsulfonylphenyl)-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxamide?

The IUPAC name of N-ethyl-10-hydroxy-2-(4-methylsulfonylphenyl)-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxamide (CID 145049496) is N-ethyl-10-hydroxy-2-(4-methylsulfonylphenyl)-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxamide.

What is the SMILES notation for N-ethyl-10-hydroxy-2-(4-methylsulfonylphenyl)-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxamide?

The canonical SMILES for N-ethyl-10-hydroxy-2-(4-methylsulfonylphenyl)-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxamide is CCNC(=O)c1c(O)c2cccc3c2n(c1=O)C(c1ccc(S(C)(=O)=O)cc1)CO3.

What is the InChIKey of N-ethyl-10-hydroxy-2-(4-methylsulfonylphenyl)-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxamide?

The InChIKey is LRAGJUPKWWGHDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O6S/c1-3-22-20(25)17-19(24)14-5-4-6-16-18(14)23(21(17)26)15(11-29-16)12-7-9-13(10-8-12)30(2,27)28/h4-10,15,24H,3,11H2,1-2H3,(H,22,25).

What are the key properties of N-ethyl-10-hydroxy-2-(4-methylsulfonylphenyl)-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxamide?

N-ethyl-10-hydroxy-2-(4-methylsulfonylphenyl)-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxamide has a molecular weight of 428.47 g/mol, XLogP of 1.84, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-10-hydroxy-2-(4-methylsulfonylphenyl)-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxamide is sourced from PubChem (CID 145049496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).