tert-butyl N-[[1-(4-fluorophenyl)sulfonyl-5-thiophen-3-ylpyrrol-3-yl]methyl]-N-methylcarbamate

C21H23FN2O4S2 — CID 66925212

IUPACtert-butyl N-[[1-(4-fluorophenyl)sulfonyl-5-thiophen-3-ylpyrrol-3-yl]methyl]-N-methylcarbamate
SMILESCN(Cc1cc(-c2ccsc2)n(S(=O)(=O)c2ccc(F)cc2)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C21H23FN2O4S2/c1-21(2,3)28-20(25)23(4)12-15-11-19(16-9-10-29-14-16)24(13-15)30(26,27)18-7-5-17(22)6-8-18/h5-11,13-14H,12H2,1-4H3
InChIKeyCNPBMBLGJMUBAD-UHFFFAOYSA-N
MW450.56 g/mol
LogP4.96
Rot. Bonds5

About tert-butyl N-[[1-(4-fluorophenyl)sulfonyl-5-thiophen-3-ylpyrrol-3-yl]methyl]-N-methylcarbamate

tert-butyl N-[[1-(4-fluorophenyl)sulfonyl-5-thiophen-3-ylpyrrol-3-yl]methyl]-N-methylcarbamate (PubChem CID 66925212) has the molecular formula C21H23FN2O4S2 and a molecular weight of 450.56 g/mol. Its IUPAC name is tert-butyl N-[[1-(4-fluorophenyl)sulfonyl-5-thiophen-3-ylpyrrol-3-yl]methyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-(4-fluorophenyl)sulfonyl-5-thiophen-3-ylpyrrol-3-yl]methyl]-N-methylcarbamate
PubChem CID66925212
Molecular FormulaC21H23FN2O4S2
Molecular Weight450.56 g/mol
Exact Mass450.11
IUPAC Nametert-butyl N-[[1-(4-fluorophenyl)sulfonyl-5-thiophen-3-ylpyrrol-3-yl]methyl]-N-methylcarbamate
SMILESCN(Cc1cc(-c2ccsc2)n(S(=O)(=O)c2ccc(F)cc2)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C21H23FN2O4S2/c1-21(2,3)28-20(25)23(4)12-15-11-19(16-9-10-29-14-16)24(13-15)30(26,27)18-7-5-17(22)6-8-18/h5-11,13-14H,12H2,1-4H3
InChIKeyCNPBMBLGJMUBAD-UHFFFAOYSA-N
XLogP4.96
TPSA68.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.56
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-(4-fluorophenyl)sulfonyl-5-thiophen-3-ylpyrrol-3-yl]methyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[[1-(4-fluorophenyl)sulfonyl-5-thiophen-3-ylpyrrol-3-yl]methyl]-N-methylcarbamate (CID 66925212) is tert-butyl N-[[1-(4-fluorophenyl)sulfonyl-5-thiophen-3-ylpyrrol-3-yl]methyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[[1-(4-fluorophenyl)sulfonyl-5-thiophen-3-ylpyrrol-3-yl]methyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[[1-(4-fluorophenyl)sulfonyl-5-thiophen-3-ylpyrrol-3-yl]methyl]-N-methylcarbamate is CN(Cc1cc(-c2ccsc2)n(S(=O)(=O)c2ccc(F)cc2)c1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[1-(4-fluorophenyl)sulfonyl-5-thiophen-3-ylpyrrol-3-yl]methyl]-N-methylcarbamate?
The InChIKey is CNPBMBLGJMUBAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2O4S2/c1-21(2,3)28-20(25)23(4)12-15-11-19(16-9-10-29-14-16)24(13-15)30(26,27)18-7-5-17(22)6-8-18/h5-11,13-14H,12H2,1-4H3.
What are the key properties of tert-butyl N-[[1-(4-fluorophenyl)sulfonyl-5-thiophen-3-ylpyrrol-3-yl]methyl]-N-methylcarbamate?
tert-butyl N-[[1-(4-fluorophenyl)sulfonyl-5-thiophen-3-ylpyrrol-3-yl]methyl]-N-methylcarbamate has a molecular weight of 450.56 g/mol, XLogP of 4.96, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-(4-fluorophenyl)sulfonyl-5-thiophen-3-ylpyrrol-3-yl]methyl]-N-methylcarbamate is sourced from PubChem (CID 66925212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).