(3R)-N-[(3-methoxyphenyl)methyl]-3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide

C20H22N2O4S — CID 7526842

About (3R)-N-[(3-methoxyphenyl)methyl]-3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide

(3R)-N-[(3-methoxyphenyl)methyl]-3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide (PubChem CID 7526842) has the molecular formula C20H22N2O4S and a molecular weight of 386.47 g/mol. Its IUPAC name is (3R)-N-[(3-methoxyphenyl)methyl]-3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide.

Molecular Properties

• Compound Name: (3R)-N-[(3-methoxyphenyl)methyl]-3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
• PubChem CID: 7526842
• Molecular Formula: C20H22N2O4S
• Molecular Weight: 386.47 g/mol
• Exact Mass: 386.13
• IUPAC Name: (3R)-N-[(3-methoxyphenyl)methyl]-3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
• SMILES: COc1cccc(CNS(=O)(=O)c2cc3c4c(c2)[C@@H](C)C(=O)N4CCC3)c1
• InChI: InChI=1S/C20H22N2O4S/c1-13-18-11-17(10-15-6-4-8-22(19(15)18)20(13)23)27(24,25)21-12-14-5-3-7-16(9-14)26-2/h3,5,7,9-11,13,21H,4,6,8,12H2,1-2H3/t13-/m1/s1
• InChIKey: PSEITUOVYHGGHR-CYBMUJFWSA-N
• XLogP: 2.57
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	386.47
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(3-methoxyphenyl)methyl]-3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide?

The IUPAC name of (3R)-N-[(3-methoxyphenyl)methyl]-3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide (CID 7526842) is (3R)-N-[(3-methoxyphenyl)methyl]-3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide.

What is the SMILES notation for (3R)-N-[(3-methoxyphenyl)methyl]-3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide?

The canonical SMILES for (3R)-N-[(3-methoxyphenyl)methyl]-3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide is COc1cccc(CNS(=O)(=O)c2cc3c4c(c2)[C@@H](C)C(=O)N4CCC3)c1.

What is the InChIKey of (3R)-N-[(3-methoxyphenyl)methyl]-3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide?

The InChIKey is PSEITUOVYHGGHR-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H22N2O4S/c1-13-18-11-17(10-15-6-4-8-22(19(15)18)20(13)23)27(24,25)21-12-14-5-3-7-16(9-14)26-2/h3,5,7,9-11,13,21H,4,6,8,12H2,1-2H3/t13-/m1/s1.

What are the key properties of (3R)-N-[(3-methoxyphenyl)methyl]-3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide?

(3R)-N-[(3-methoxyphenyl)methyl]-3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide has a molecular weight of 386.47 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-[(3-methoxyphenyl)methyl]-3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide is sourced from PubChem (CID 7526842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).