[(2R)-1-[(2-methoxydibenzofuran-3-yl)amino]-1-oxopropan-2-yl] 4-(thiophen-2-ylsulfonylamino)benzoate

C27H22N2O7S2 — CID 2450054

About [(2R)-1-[(2-methoxydibenzofuran-3-yl)amino]-1-oxopropan-2-yl] 4-(thiophen-2-ylsulfonylamino)benzoate

[(2R)-1-[(2-methoxydibenzofuran-3-yl)amino]-1-oxopropan-2-yl] 4-(thiophen-2-ylsulfonylamino)benzoate (PubChem CID 2450054) has the molecular formula C27H22N2O7S2 and a molecular weight of 550.61 g/mol. Its IUPAC name is [(2R)-1-[(2-methoxydibenzofuran-3-yl)amino]-1-oxopropan-2-yl] 4-(thiophen-2-ylsulfonylamino)benzoate.

Molecular Properties

• Compound Name: [(2R)-1-[(2-methoxydibenzofuran-3-yl)amino]-1-oxopropan-2-yl] 4-(thiophen-2-ylsulfonylamino)benzoate
• PubChem CID: 2450054
• Molecular Formula: C27H22N2O7S2
• Molecular Weight: 550.61 g/mol
• Exact Mass: 550.09
• IUPAC Name: [(2R)-1-[(2-methoxydibenzofuran-3-yl)amino]-1-oxopropan-2-yl] 4-(thiophen-2-ylsulfonylamino)benzoate
• SMILES: COc1cc2c(cc1NC(=O)[C@@H](C)OC(=O)c1ccc(NS(=O)(=O)c3cccs3)cc1)oc1ccccc12
• InChI: InChI=1S/C27H22N2O7S2/c1-16(35-27(31)17-9-11-18(12-10-17)29-38(32,33)25-8-5-13-37-25)26(30)28-21-15-23-20(14-24(21)34-2)19-6-3-4-7-22(19)36-23/h3-16,29H,1-2H3,(H,28,30)/t16-/m1/s1
• InChIKey: JKXFWQZGMXXVKA-MRXNPFEDSA-N
• XLogP: 5.64
• TPSA: 123.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.61
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(2-methoxydibenzofuran-3-yl)amino]-1-oxopropan-2-yl] 4-(thiophen-2-ylsulfonylamino)benzoate?

The IUPAC name of [(2R)-1-[(2-methoxydibenzofuran-3-yl)amino]-1-oxopropan-2-yl] 4-(thiophen-2-ylsulfonylamino)benzoate (CID 2450054) is [(2R)-1-[(2-methoxydibenzofuran-3-yl)amino]-1-oxopropan-2-yl] 4-(thiophen-2-ylsulfonylamino)benzoate.

What is the SMILES notation for [(2R)-1-[(2-methoxydibenzofuran-3-yl)amino]-1-oxopropan-2-yl] 4-(thiophen-2-ylsulfonylamino)benzoate?

The canonical SMILES for [(2R)-1-[(2-methoxydibenzofuran-3-yl)amino]-1-oxopropan-2-yl] 4-(thiophen-2-ylsulfonylamino)benzoate is COc1cc2c(cc1NC(=O)[C@@H](C)OC(=O)c1ccc(NS(=O)(=O)c3cccs3)cc1)oc1ccccc12.

What is the InChIKey of [(2R)-1-[(2-methoxydibenzofuran-3-yl)amino]-1-oxopropan-2-yl] 4-(thiophen-2-ylsulfonylamino)benzoate?

The InChIKey is JKXFWQZGMXXVKA-MRXNPFEDSA-N. The full InChI is InChI=1S/C27H22N2O7S2/c1-16(35-27(31)17-9-11-18(12-10-17)29-38(32,33)25-8-5-13-37-25)26(30)28-21-15-23-20(14-24(21)34-2)19-6-3-4-7-22(19)36-23/h3-16,29H,1-2H3,(H,28,30)/t16-/m1/s1.

What are the key properties of [(2R)-1-[(2-methoxydibenzofuran-3-yl)amino]-1-oxopropan-2-yl] 4-(thiophen-2-ylsulfonylamino)benzoate?

[(2R)-1-[(2-methoxydibenzofuran-3-yl)amino]-1-oxopropan-2-yl] 4-(thiophen-2-ylsulfonylamino)benzoate has a molecular weight of 550.61 g/mol, XLogP of 5.64, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[(2-methoxydibenzofuran-3-yl)amino]-1-oxopropan-2-yl] 4-(thiophen-2-ylsulfonylamino)benzoate is sourced from PubChem (CID 2450054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).