tert-butyl 2-[[8-fluoro-6-(2-methoxyethoxymethoxy)-2,2-dimethyl-3,4-dihydrochromen-7-yl]-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]amino]acetate

C26H41FN2O10S — CID 155618473

IUPACtert-butyl 2-[[8-fluoro-6-(2-methoxyethoxymethoxy)-2,2-dimethyl-3,4-dihydrochromen-7-yl]-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]amino]acetate
SMILESCOCCOCOc1cc2c(c(F)c1N(CC(=O)OC(C)(C)C)S(=O)(=O)NC(=O)OC(C)(C)C)OC(C)(C)CC2
InChIInChI=1S/C26H41FN2O10S/c1-24(2,3)37-19(30)15-29(40(32,33)28-23(31)39-25(4,5)6)21-18(36-16-35-13-12-34-9)14-17-10-11-26(7,8)38-22(17)20(21)27/h14H,10-13,15-16H2,1-9H3,(H,28,31)
InChIKeyUXVWGCZAHMCZKC-UHFFFAOYSA-N
MW592.68 g/mol
LogP3.85
Rot. Bonds11

About tert-butyl 2-[[8-fluoro-6-(2-methoxyethoxymethoxy)-2,2-dimethyl-3,4-dihydrochromen-7-yl]-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]amino]acetate

tert-butyl 2-[[8-fluoro-6-(2-methoxyethoxymethoxy)-2,2-dimethyl-3,4-dihydrochromen-7-yl]-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]amino]acetate (PubChem CID 155618473) has the molecular formula C26H41FN2O10S and a molecular weight of 592.68 g/mol. Its IUPAC name is tert-butyl 2-[[8-fluoro-6-(2-methoxyethoxymethoxy)-2,2-dimethyl-3,4-dihydrochromen-7-yl]-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[8-fluoro-6-(2-methoxyethoxymethoxy)-2,2-dimethyl-3,4-dihydrochromen-7-yl]-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]amino]acetate
PubChem CID155618473
Molecular FormulaC26H41FN2O10S
Molecular Weight592.68 g/mol
Exact Mass592.25
IUPAC Nametert-butyl 2-[[8-fluoro-6-(2-methoxyethoxymethoxy)-2,2-dimethyl-3,4-dihydrochromen-7-yl]-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]amino]acetate
SMILESCOCCOCOc1cc2c(c(F)c1N(CC(=O)OC(C)(C)C)S(=O)(=O)NC(=O)OC(C)(C)C)OC(C)(C)CC2
InChIInChI=1S/C26H41FN2O10S/c1-24(2,3)37-19(30)15-29(40(32,33)28-23(31)39-25(4,5)6)21-18(36-16-35-13-12-34-9)14-17-10-11-26(7,8)38-22(17)20(21)27/h14H,10-13,15-16H2,1-9H3,(H,28,31)
InChIKeyUXVWGCZAHMCZKC-UHFFFAOYSA-N
XLogP3.85
TPSA138.93 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.68
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[8-fluoro-6-(2-methoxyethoxymethoxy)-2,2-dimethyl-3,4-dihydrochromen-7-yl]-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]amino]acetate?
The IUPAC name of tert-butyl 2-[[8-fluoro-6-(2-methoxyethoxymethoxy)-2,2-dimethyl-3,4-dihydrochromen-7-yl]-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]amino]acetate (CID 155618473) is tert-butyl 2-[[8-fluoro-6-(2-methoxyethoxymethoxy)-2,2-dimethyl-3,4-dihydrochromen-7-yl]-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]amino]acetate.
What is the SMILES notation for tert-butyl 2-[[8-fluoro-6-(2-methoxyethoxymethoxy)-2,2-dimethyl-3,4-dihydrochromen-7-yl]-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]amino]acetate?
The canonical SMILES for tert-butyl 2-[[8-fluoro-6-(2-methoxyethoxymethoxy)-2,2-dimethyl-3,4-dihydrochromen-7-yl]-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]amino]acetate is COCCOCOc1cc2c(c(F)c1N(CC(=O)OC(C)(C)C)S(=O)(=O)NC(=O)OC(C)(C)C)OC(C)(C)CC2.
What is the InChIKey of tert-butyl 2-[[8-fluoro-6-(2-methoxyethoxymethoxy)-2,2-dimethyl-3,4-dihydrochromen-7-yl]-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]amino]acetate?
The InChIKey is UXVWGCZAHMCZKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H41FN2O10S/c1-24(2,3)37-19(30)15-29(40(32,33)28-23(31)39-25(4,5)6)21-18(36-16-35-13-12-34-9)14-17-10-11-26(7,8)38-22(17)20(21)27/h14H,10-13,15-16H2,1-9H3,(H,28,31).
What are the key properties of tert-butyl 2-[[8-fluoro-6-(2-methoxyethoxymethoxy)-2,2-dimethyl-3,4-dihydrochromen-7-yl]-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]amino]acetate?
tert-butyl 2-[[8-fluoro-6-(2-methoxyethoxymethoxy)-2,2-dimethyl-3,4-dihydrochromen-7-yl]-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]amino]acetate has a molecular weight of 592.68 g/mol, XLogP of 3.85, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[8-fluoro-6-(2-methoxyethoxymethoxy)-2,2-dimethyl-3,4-dihydrochromen-7-yl]-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]amino]acetate is sourced from PubChem (CID 155618473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).