tert-butyl N-[2-[5-(3-fluorophenyl)sulfonyl-1-benzofuran-3-yl]ethyl]carbamate

C21H22FNO5S — CID 86673691

IUPACtert-butyl N-[2-[5-(3-fluorophenyl)sulfonyl-1-benzofuran-3-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCc1coc2ccc(S(=O)(=O)c3cccc(F)c3)cc12
InChIInChI=1S/C21H22FNO5S/c1-21(2,3)28-20(24)23-10-9-14-13-27-19-8-7-17(12-18(14)19)29(25,26)16-6-4-5-15(22)11-16/h4-8,11-13H,9-10H2,1-3H3,(H,23,24)
InChIKeyZJZVLLQXYFRKNQ-UHFFFAOYSA-N
MW419.47 g/mol
LogP4.47
Rot. Bonds5

About tert-butyl N-[2-[5-(3-fluorophenyl)sulfonyl-1-benzofuran-3-yl]ethyl]carbamate

tert-butyl N-[2-[5-(3-fluorophenyl)sulfonyl-1-benzofuran-3-yl]ethyl]carbamate (PubChem CID 86673691) has the molecular formula C21H22FNO5S and a molecular weight of 419.47 g/mol. Its IUPAC name is tert-butyl N-[2-[5-(3-fluorophenyl)sulfonyl-1-benzofuran-3-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[5-(3-fluorophenyl)sulfonyl-1-benzofuran-3-yl]ethyl]carbamate
PubChem CID86673691
Molecular FormulaC21H22FNO5S
Molecular Weight419.47 g/mol
Exact Mass419.12
IUPAC Nametert-butyl N-[2-[5-(3-fluorophenyl)sulfonyl-1-benzofuran-3-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCc1coc2ccc(S(=O)(=O)c3cccc(F)c3)cc12
InChIInChI=1S/C21H22FNO5S/c1-21(2,3)28-20(24)23-10-9-14-13-27-19-8-7-17(12-18(14)19)29(25,26)16-6-4-5-15(22)11-16/h4-8,11-13H,9-10H2,1-3H3,(H,23,24)
InChIKeyZJZVLLQXYFRKNQ-UHFFFAOYSA-N
XLogP4.47
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.47
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[2-[(3-fluorophenyl)sulfonylamino]ethyl]carbamate
CID 164548562
tert-butyl N-[2-[5-(benzenesulfonyl)-1H-indol-3-yl]ethyl]carbamate
CID 10135626
tert-butyl N-[[6-(benzenesulfonyl)naphthalen-1-yl]methyl]carbamate
CID 68507933
tert-butyl N-[2-[1-methyl-5-(4-methylphenyl)sulfonylindol-3-yl]ethyl]carbamate
CID 10137433
tert-butyl N-[2-[5-(benzenesulfonyl)-1,2-dimethylindol-3-yl]ethyl]carbamate
CID 10274190
tert-butyl N-[[4-(benzenesulfonyl)phenyl]methyl]carbamate
CID 146037486
tert-butyl N-[(4-fluoro-2-methylphenyl)methyl]carbamate
CID 59483479
tert-butyl N-[[3-[3-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-1-benzofuran-5-yl]phenyl]methyl]carbamate
CID 156725453
tert-butyl N-[4-(3-fluorophenyl)but-3-enyl]carbamate
CID 170489856
tert-butyl N-[(3S)-3-fluoro-3-(3-fluorophenyl)propyl]carbamate
CID 141111564
tert-butyl N-[2-amino-4-(3-fluorophenyl)-2-methylbutyl]carbamate
CID 84730991
tert-butyl N-(6-fluoro-1-benzofuran-3-yl)carbamate
CID 130116518

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[5-(3-fluorophenyl)sulfonyl-1-benzofuran-3-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[5-(3-fluorophenyl)sulfonyl-1-benzofuran-3-yl]ethyl]carbamate (CID 86673691) is tert-butyl N-[2-[5-(3-fluorophenyl)sulfonyl-1-benzofuran-3-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[5-(3-fluorophenyl)sulfonyl-1-benzofuran-3-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[5-(3-fluorophenyl)sulfonyl-1-benzofuran-3-yl]ethyl]carbamate is CC(C)(C)OC(=O)NCCc1coc2ccc(S(=O)(=O)c3cccc(F)c3)cc12.
What is the InChIKey of tert-butyl N-[2-[5-(3-fluorophenyl)sulfonyl-1-benzofuran-3-yl]ethyl]carbamate?
The InChIKey is ZJZVLLQXYFRKNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FNO5S/c1-21(2,3)28-20(24)23-10-9-14-13-27-19-8-7-17(12-18(14)19)29(25,26)16-6-4-5-15(22)11-16/h4-8,11-13H,9-10H2,1-3H3,(H,23,24).
What are the key properties of tert-butyl N-[2-[5-(3-fluorophenyl)sulfonyl-1-benzofuran-3-yl]ethyl]carbamate?
tert-butyl N-[2-[5-(3-fluorophenyl)sulfonyl-1-benzofuran-3-yl]ethyl]carbamate has a molecular weight of 419.47 g/mol, XLogP of 4.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[5-(3-fluorophenyl)sulfonyl-1-benzofuran-3-yl]ethyl]carbamate is sourced from PubChem (CID 86673691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).