[(2S)-1-[(2-methoxydibenzofuran-3-yl)amino]-1-oxopropan-2-yl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate

C25H23ClN2O8S — CID 98383221

About [(2S)-1-[(2-methoxydibenzofuran-3-yl)amino]-1-oxopropan-2-yl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate

[(2S)-1-[(2-methoxydibenzofuran-3-yl)amino]-1-oxopropan-2-yl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate (PubChem CID 98383221) has the molecular formula C25H23ClN2O8S and a molecular weight of 546.99 g/mol. Its IUPAC name is [(2S)-1-[(2-methoxydibenzofuran-3-yl)amino]-1-oxopropan-2-yl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate.

Molecular Properties

• Compound Name: [(2S)-1-[(2-methoxydibenzofuran-3-yl)amino]-1-oxopropan-2-yl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate
• PubChem CID: 98383221
• Molecular Formula: C25H23ClN2O8S
• Molecular Weight: 546.99 g/mol
• Exact Mass: 546.09
• IUPAC Name: [(2S)-1-[(2-methoxydibenzofuran-3-yl)amino]-1-oxopropan-2-yl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate
• SMILES: COc1cc2c(cc1NC(=O)[C@H](C)OC(=O)c1ccc(Cl)c(S(=O)(=O)N(C)OC)c1)oc1ccccc12
• InChI: InChI=1S/C25H23ClN2O8S/c1-14(35-25(30)15-9-10-18(26)23(11-15)37(31,32)28(2)34-4)24(29)27-19-13-21-17(12-22(19)33-3)16-7-5-6-8-20(16)36-21/h5-14H,1-4H3,(H,27,29)/t14-/m0/s1
• InChIKey: NPMDKVYMZNPSPY-AWEZNQCLSA-N
• XLogP: 4.61
• TPSA: 124.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.99
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(2-methoxydibenzofuran-3-yl)amino]-1-oxopropan-2-yl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate?

The IUPAC name of [(2S)-1-[(2-methoxydibenzofuran-3-yl)amino]-1-oxopropan-2-yl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate (CID 98383221) is [(2S)-1-[(2-methoxydibenzofuran-3-yl)amino]-1-oxopropan-2-yl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate.

What is the SMILES notation for [(2S)-1-[(2-methoxydibenzofuran-3-yl)amino]-1-oxopropan-2-yl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate?

The canonical SMILES for [(2S)-1-[(2-methoxydibenzofuran-3-yl)amino]-1-oxopropan-2-yl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate is COc1cc2c(cc1NC(=O)[C@H](C)OC(=O)c1ccc(Cl)c(S(=O)(=O)N(C)OC)c1)oc1ccccc12.

What is the InChIKey of [(2S)-1-[(2-methoxydibenzofuran-3-yl)amino]-1-oxopropan-2-yl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate?

The InChIKey is NPMDKVYMZNPSPY-AWEZNQCLSA-N. The full InChI is InChI=1S/C25H23ClN2O8S/c1-14(35-25(30)15-9-10-18(26)23(11-15)37(31,32)28(2)34-4)24(29)27-19-13-21-17(12-22(19)33-3)16-7-5-6-8-20(16)36-21/h5-14H,1-4H3,(H,27,29)/t14-/m0/s1.

What are the key properties of [(2S)-1-[(2-methoxydibenzofuran-3-yl)amino]-1-oxopropan-2-yl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate?

[(2S)-1-[(2-methoxydibenzofuran-3-yl)amino]-1-oxopropan-2-yl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate has a molecular weight of 546.99 g/mol, XLogP of 4.61, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[(2-methoxydibenzofuran-3-yl)amino]-1-oxopropan-2-yl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate is sourced from PubChem (CID 98383221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).