2-[[(2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,4'-cyclohexene]-1'-yl]amino]ethanesulfonamide

C18H21ClN2O7S — CID 127253356

About 2-[[(2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,4'-cyclohexene]-1'-yl]amino]ethanesulfonamide

2-[[(2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,4'-cyclohexene]-1'-yl]amino]ethanesulfonamide (PubChem CID 127253356) has the molecular formula C18H21ClN2O7S and a molecular weight of 444.89 g/mol. Its IUPAC name is 2-[[(2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,4'-cyclohexene]-1'-yl]amino]ethanesulfonamide.

Molecular Properties

• Compound Name: 2-[[(2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,4'-cyclohexene]-1'-yl]amino]ethanesulfonamide
• PubChem CID: 127253356
• Molecular Formula: C18H21ClN2O7S
• Molecular Weight: 444.89 g/mol
• Exact Mass: 444.08
• IUPAC Name: 2-[[(2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,4'-cyclohexene]-1'-yl]amino]ethanesulfonamide
• SMILES: COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(NCCS(N)(=O)=O)C[C@H]1C)C2=O
• InChI: InChI=1S/C18H21ClN2O7S/c1-9-6-10(21-4-5-29(20,24)25)7-13(22)18(9)17(23)14-11(26-2)8-12(27-3)15(19)16(14)28-18/h7-9,21H,4-6H2,1-3H3,(H2,20,24,25)/t9-,18+/m1/s1
• InChIKey: GUPIXKIELZCNGO-LZVRBXCZSA-N
• XLogP: 1.04
• TPSA: 134.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.89
LogP ≤ 5	1.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,4'-cyclohexene]-1'-yl]amino]ethanesulfonamide?

The IUPAC name of 2-[[(2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,4'-cyclohexene]-1'-yl]amino]ethanesulfonamide (CID 127253356) is 2-[[(2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,4'-cyclohexene]-1'-yl]amino]ethanesulfonamide.

What is the SMILES notation for 2-[[(2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,4'-cyclohexene]-1'-yl]amino]ethanesulfonamide?

The canonical SMILES for 2-[[(2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,4'-cyclohexene]-1'-yl]amino]ethanesulfonamide is COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(NCCS(N)(=O)=O)C[C@H]1C)C2=O.

What is the InChIKey of 2-[[(2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,4'-cyclohexene]-1'-yl]amino]ethanesulfonamide?

The InChIKey is GUPIXKIELZCNGO-LZVRBXCZSA-N. The full InChI is InChI=1S/C18H21ClN2O7S/c1-9-6-10(21-4-5-29(20,24)25)7-13(22)18(9)17(23)14-11(26-2)8-12(27-3)15(19)16(14)28-18/h7-9,21H,4-6H2,1-3H3,(H2,20,24,25)/t9-,18+/m1/s1.

What are the key properties of 2-[[(2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,4'-cyclohexene]-1'-yl]amino]ethanesulfonamide?

2-[[(2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,4'-cyclohexene]-1'-yl]amino]ethanesulfonamide has a molecular weight of 444.89 g/mol, XLogP of 1.04, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,4'-cyclohexene]-1'-yl]amino]ethanesulfonamide is sourced from PubChem (CID 127253356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).