tert-butyl N-[[5-(2-fluorophenyl)-1-[3-(oxan-2-yloxy)phenyl]sulfonylpyrrol-3-yl]methyl]-N-methylcarbamate

C28H33FN2O6S — CID 90168696

IUPACtert-butyl N-[[5-(2-fluorophenyl)-1-[3-(oxan-2-yloxy)phenyl]sulfonylpyrrol-3-yl]methyl]-N-methylcarbamate
SMILESCN(Cc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccc(OC3CCCCO3)c2)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C28H33FN2O6S/c1-28(2,3)37-27(32)30(4)18-20-16-25(23-12-5-6-13-24(23)29)31(19-20)38(33,34)22-11-9-10-21(17-22)36-26-14-7-8-15-35-26/h5-6,9-13,16-17,19,26H,7-8,14-15,18H2,1-4H3
InChIKeyYJUUMDCUFDPVIG-UHFFFAOYSA-N
MW544.65 g/mol
LogP5.80
Rot. Bonds7

About tert-butyl N-[[5-(2-fluorophenyl)-1-[3-(oxan-2-yloxy)phenyl]sulfonylpyrrol-3-yl]methyl]-N-methylcarbamate

tert-butyl N-[[5-(2-fluorophenyl)-1-[3-(oxan-2-yloxy)phenyl]sulfonylpyrrol-3-yl]methyl]-N-methylcarbamate (PubChem CID 90168696) has the molecular formula C28H33FN2O6S and a molecular weight of 544.65 g/mol. Its IUPAC name is tert-butyl N-[[5-(2-fluorophenyl)-1-[3-(oxan-2-yloxy)phenyl]sulfonylpyrrol-3-yl]methyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[5-(2-fluorophenyl)-1-[3-(oxan-2-yloxy)phenyl]sulfonylpyrrol-3-yl]methyl]-N-methylcarbamate
PubChem CID90168696
Molecular FormulaC28H33FN2O6S
Molecular Weight544.65 g/mol
Exact Mass544.20
IUPAC Nametert-butyl N-[[5-(2-fluorophenyl)-1-[3-(oxan-2-yloxy)phenyl]sulfonylpyrrol-3-yl]methyl]-N-methylcarbamate
SMILESCN(Cc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccc(OC3CCCCO3)c2)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C28H33FN2O6S/c1-28(2,3)37-27(32)30(4)18-20-16-25(23-12-5-6-13-24(23)29)31(19-20)38(33,34)22-11-9-10-21(17-22)36-26-14-7-8-15-35-26/h5-6,9-13,16-17,19,26H,7-8,14-15,18H2,1-4H3
InChIKeyYJUUMDCUFDPVIG-UHFFFAOYSA-N
XLogP5.80
TPSA87.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.65
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[5-(2-fluorophenyl)-1-[3-(oxan-2-yloxy)phenyl]sulfonylpyrrol-3-yl]methyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[[5-(2-fluorophenyl)-1-[3-(oxan-2-yloxy)phenyl]sulfonylpyrrol-3-yl]methyl]-N-methylcarbamate (CID 90168696) is tert-butyl N-[[5-(2-fluorophenyl)-1-[3-(oxan-2-yloxy)phenyl]sulfonylpyrrol-3-yl]methyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[[5-(2-fluorophenyl)-1-[3-(oxan-2-yloxy)phenyl]sulfonylpyrrol-3-yl]methyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[[5-(2-fluorophenyl)-1-[3-(oxan-2-yloxy)phenyl]sulfonylpyrrol-3-yl]methyl]-N-methylcarbamate is CN(Cc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccc(OC3CCCCO3)c2)c1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[5-(2-fluorophenyl)-1-[3-(oxan-2-yloxy)phenyl]sulfonylpyrrol-3-yl]methyl]-N-methylcarbamate?
The InChIKey is YJUUMDCUFDPVIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN2O6S/c1-28(2,3)37-27(32)30(4)18-20-16-25(23-12-5-6-13-24(23)29)31(19-20)38(33,34)22-11-9-10-21(17-22)36-26-14-7-8-15-35-26/h5-6,9-13,16-17,19,26H,7-8,14-15,18H2,1-4H3.
What are the key properties of tert-butyl N-[[5-(2-fluorophenyl)-1-[3-(oxan-2-yloxy)phenyl]sulfonylpyrrol-3-yl]methyl]-N-methylcarbamate?
tert-butyl N-[[5-(2-fluorophenyl)-1-[3-(oxan-2-yloxy)phenyl]sulfonylpyrrol-3-yl]methyl]-N-methylcarbamate has a molecular weight of 544.65 g/mol, XLogP of 5.80, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[5-(2-fluorophenyl)-1-[3-(oxan-2-yloxy)phenyl]sulfonylpyrrol-3-yl]methyl]-N-methylcarbamate is sourced from PubChem (CID 90168696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).