tert-butyl 2-[3-[2-(2-fluorophenyl)-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrol-1-yl]sulfonylphenoxy]acetate

C29H35FN2O7S — CID 166463350

About tert-butyl 2-[3-[2-(2-fluorophenyl)-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrol-1-yl]sulfonylphenoxy]acetate

tert-butyl 2-[3-[2-(2-fluorophenyl)-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrol-1-yl]sulfonylphenoxy]acetate (PubChem CID 166463350) has the molecular formula C29H35FN2O7S and a molecular weight of 574.67 g/mol. Its IUPAC name is tert-butyl 2-[3-[2-(2-fluorophenyl)-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrol-1-yl]sulfonylphenoxy]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[3-[2-(2-fluorophenyl)-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrol-1-yl]sulfonylphenoxy]acetate
• PubChem CID: 166463350
• Molecular Formula: C29H35FN2O7S
• Molecular Weight: 574.67 g/mol
• Exact Mass: 574.21
• IUPAC Name: tert-butyl 2-[3-[2-(2-fluorophenyl)-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrol-1-yl]sulfonylphenoxy]acetate
• SMILES: CN(Cc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccc(OCC(=O)OC(C)(C)C)c2)c1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C29H35FN2O7S/c1-28(2,3)38-26(33)19-37-21-11-10-12-22(16-21)40(35,36)32-18-20(17-31(7)27(34)39-29(4,5)6)15-25(32)23-13-8-9-14-24(23)30/h8-16,18H,17,19H2,1-7H3
• InChIKey: UWPOENZJXUCXRS-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 104.14 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.67
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-[2-(2-fluorophenyl)-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrol-1-yl]sulfonylphenoxy]acetate?

The IUPAC name of tert-butyl 2-[3-[2-(2-fluorophenyl)-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrol-1-yl]sulfonylphenoxy]acetate (CID 166463350) is tert-butyl 2-[3-[2-(2-fluorophenyl)-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrol-1-yl]sulfonylphenoxy]acetate.

What is the SMILES notation for tert-butyl 2-[3-[2-(2-fluorophenyl)-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrol-1-yl]sulfonylphenoxy]acetate?

The canonical SMILES for tert-butyl 2-[3-[2-(2-fluorophenyl)-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrol-1-yl]sulfonylphenoxy]acetate is CN(Cc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccc(OCC(=O)OC(C)(C)C)c2)c1)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 2-[3-[2-(2-fluorophenyl)-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrol-1-yl]sulfonylphenoxy]acetate?

The InChIKey is UWPOENZJXUCXRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35FN2O7S/c1-28(2,3)38-26(33)19-37-21-11-10-12-22(16-21)40(35,36)32-18-20(17-31(7)27(34)39-29(4,5)6)15-25(32)23-13-8-9-14-24(23)30/h8-16,18H,17,19H2,1-7H3.

What are the key properties of tert-butyl 2-[3-[2-(2-fluorophenyl)-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrol-1-yl]sulfonylphenoxy]acetate?

tert-butyl 2-[3-[2-(2-fluorophenyl)-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrol-1-yl]sulfonylphenoxy]acetate has a molecular weight of 574.67 g/mol, XLogP of 5.62, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[3-[2-(2-fluorophenyl)-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrol-1-yl]sulfonylphenoxy]acetate is sourced from PubChem (CID 166463350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).