tert-butyl 2-[2-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethoxy]ethoxy]ethoxy]acetate

About tert-butyl 2-[2-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethoxy]ethoxy]ethoxy]acetate

tert-butyl 2-[2-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethoxy]ethoxy]ethoxy]acetate (PubChem CID 122573330) has the molecular formula C32H41FN2O9S and a molecular weight of 648.75 g/mol. Its IUPAC name is tert-butyl 2-[2-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethoxy]ethoxy]ethoxy]acetate.

Molecular Properties

Compound Name	tert-butyl 2-[2-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethoxy]ethoxy]ethoxy]acetate
PubChem CID	122573330
Molecular Formula	C32H41FN2O9S
Molecular Weight	648.75 g/mol
Exact Mass	648.25
IUPAC Name	tert-butyl 2-[2-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethoxy]ethoxy]ethoxy]acetate
SMILES	CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CCOCCOCCOCC(=O)OC(C)(C)C)S(C)(=O)=O)c(C3CC3)cc12
InChI	InChI=1S/C32H41FN2O9S/c1-32(2,3)44-28(36)20-42-17-16-41-15-14-40-13-12-35(45(5,38)39)26-19-27-25(18-24(26)21-6-7-21)29(31(37)34-4)30(43-27)22-8-10-23(33)11-9-22/h8-11,18-19,21H,6-7,12-17,20H2,1-5H3,(H,34,37)
InChIKey	BAKKWPFABIQQNW-UHFFFAOYSA-N
XLogP	4.63
TPSA	133.61 Å²
H-Bond Donors	1
H-Bond Acceptors	9
Rotatable Bonds	16
Heavy Atoms	45
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	648.75
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethoxy]ethoxy]ethoxy]acetate?

The IUPAC name of tert-butyl 2-[2-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethoxy]ethoxy]ethoxy]acetate (CID 122573330) is tert-butyl 2-[2-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethoxy]ethoxy]ethoxy]acetate.

What is the SMILES notation for tert-butyl 2-[2-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethoxy]ethoxy]ethoxy]acetate?

The canonical SMILES for tert-butyl 2-[2-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethoxy]ethoxy]ethoxy]acetate is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CCOCCOCCOCC(=O)OC(C)(C)C)S(C)(=O)=O)c(C3CC3)cc12.

What is the InChIKey of tert-butyl 2-[2-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethoxy]ethoxy]ethoxy]acetate?

The InChIKey is BAKKWPFABIQQNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41FN2O9S/c1-32(2,3)44-28(36)20-42-17-16-41-15-14-40-13-12-35(45(5,38)39)26-19-27-25(18-24(26)21-6-7-21)29(31(37)34-4)30(43-27)22-8-10-23(33)11-9-22/h8-11,18-19,21H,6-7,12-17,20H2,1-5H3,(H,34,37).

What are the key properties of tert-butyl 2-[2-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethoxy]ethoxy]ethoxy]acetate?

tert-butyl 2-[2-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethoxy]ethoxy]ethoxy]acetate has a molecular weight of 648.75 g/mol, XLogP of 4.63, 16 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[2-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethoxy]ethoxy]ethoxy]acetate is sourced from PubChem (CID 122573330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).