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

C28H33FN2O5S — CID 144626972

IUPACtert-butyl N-[[5-(2-fluorophenyl)-1-[3-(oxan-2-yloxy)phenyl]sulfinylpyrrol-3-yl]methyl]-N-methylcarbamate
SMILESCN(Cc1cc(-c2ccccc2F)n(S(=O)c2cccc(OC3CCCCO3)c2)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C28H33FN2O5S/c1-28(2,3)36-27(32)30(4)18-20-16-25(23-12-5-6-13-24(23)29)31(19-20)37(33)22-11-9-10-21(17-22)35-26-14-7-8-15-34-26/h5-6,9-13,16-17,19,26H,7-8,14-15,18H2,1-4H3
InChIKeyMYXDXFFFDWTZEM-UHFFFAOYSA-N
MW528.65 g/mol
LogP6.14
Rot. Bonds7

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

tert-butyl N-[[5-(2-fluorophenyl)-1-[3-(oxan-2-yloxy)phenyl]sulfinylpyrrol-3-yl]methyl]-N-methylcarbamate (PubChem CID 144626972) has the molecular formula C28H33FN2O5S and a molecular weight of 528.65 g/mol. Its IUPAC name is tert-butyl N-[[5-(2-fluorophenyl)-1-[3-(oxan-2-yloxy)phenyl]sulfinylpyrrol-3-yl]methyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[5-(2-fluorophenyl)-1-[3-(oxan-2-yloxy)phenyl]sulfinylpyrrol-3-yl]methyl]-N-methylcarbamate
PubChem CID144626972
Molecular FormulaC28H33FN2O5S
Molecular Weight528.65 g/mol
Exact Mass528.21
IUPAC Nametert-butyl N-[[5-(2-fluorophenyl)-1-[3-(oxan-2-yloxy)phenyl]sulfinylpyrrol-3-yl]methyl]-N-methylcarbamate
SMILESCN(Cc1cc(-c2ccccc2F)n(S(=O)c2cccc(OC3CCCCO3)c2)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C28H33FN2O5S/c1-28(2,3)36-27(32)30(4)18-20-16-25(23-12-5-6-13-24(23)29)31(19-20)37(33)22-11-9-10-21(17-22)35-26-14-7-8-15-34-26/h5-6,9-13,16-17,19,26H,7-8,14-15,18H2,1-4H3
InChIKeyMYXDXFFFDWTZEM-UHFFFAOYSA-N
XLogP6.14
TPSA70.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.65
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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]sulfinylpyrrol-3-yl]methyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[[5-(2-fluorophenyl)-1-[3-(oxan-2-yloxy)phenyl]sulfinylpyrrol-3-yl]methyl]-N-methylcarbamate (CID 144626972) is tert-butyl N-[[5-(2-fluorophenyl)-1-[3-(oxan-2-yloxy)phenyl]sulfinylpyrrol-3-yl]methyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[[5-(2-fluorophenyl)-1-[3-(oxan-2-yloxy)phenyl]sulfinylpyrrol-3-yl]methyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[[5-(2-fluorophenyl)-1-[3-(oxan-2-yloxy)phenyl]sulfinylpyrrol-3-yl]methyl]-N-methylcarbamate is CN(Cc1cc(-c2ccccc2F)n(S(=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]sulfinylpyrrol-3-yl]methyl]-N-methylcarbamate?
The InChIKey is MYXDXFFFDWTZEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN2O5S/c1-28(2,3)36-27(32)30(4)18-20-16-25(23-12-5-6-13-24(23)29)31(19-20)37(33)22-11-9-10-21(17-22)35-26-14-7-8-15-34-26/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]sulfinylpyrrol-3-yl]methyl]-N-methylcarbamate?
tert-butyl N-[[5-(2-fluorophenyl)-1-[3-(oxan-2-yloxy)phenyl]sulfinylpyrrol-3-yl]methyl]-N-methylcarbamate has a molecular weight of 528.65 g/mol, XLogP of 6.14, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[5-(2-fluorophenyl)-1-[3-(oxan-2-yloxy)phenyl]sulfinylpyrrol-3-yl]methyl]-N-methylcarbamate is sourced from PubChem (CID 144626972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).