tert-butyl N-[[5-(2,4-difluorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methyl]-N-methylcarbamate

C22H23F2N3O4S — CID 66925125

IUPACtert-butyl N-[[5-(2,4-difluorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methyl]-N-methylcarbamate
SMILESCN(Cc1cc(-c2ccc(F)cc2F)n(S(=O)(=O)c2cccnc2)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C22H23F2N3O4S/c1-22(2,3)31-21(28)26(4)13-15-10-20(18-8-7-16(23)11-19(18)24)27(14-15)32(29,30)17-6-5-9-25-12-17/h5-12,14H,13H2,1-4H3
InChIKeyCITCHLUEARSDGV-UHFFFAOYSA-N
MW463.51 g/mol
LogP4.43
Rot. Bonds5

About tert-butyl N-[[5-(2,4-difluorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methyl]-N-methylcarbamate

tert-butyl N-[[5-(2,4-difluorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methyl]-N-methylcarbamate (PubChem CID 66925125) has the molecular formula C22H23F2N3O4S and a molecular weight of 463.51 g/mol. Its IUPAC name is tert-butyl N-[[5-(2,4-difluorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[5-(2,4-difluorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methyl]-N-methylcarbamate
PubChem CID66925125
Molecular FormulaC22H23F2N3O4S
Molecular Weight463.51 g/mol
Exact Mass463.14
IUPAC Nametert-butyl N-[[5-(2,4-difluorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methyl]-N-methylcarbamate
SMILESCN(Cc1cc(-c2ccc(F)cc2F)n(S(=O)(=O)c2cccnc2)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C22H23F2N3O4S/c1-22(2,3)31-21(28)26(4)13-15-10-20(18-8-7-16(23)11-19(18)24)27(14-15)32(29,30)17-6-5-9-25-12-17/h5-12,14H,13H2,1-4H3
InChIKeyCITCHLUEARSDGV-UHFFFAOYSA-N
XLogP4.43
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.51
LogP ≤ 54.43
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-(2,4-difluorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[[5-(2,4-difluorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methyl]-N-methylcarbamate (CID 66925125) is tert-butyl N-[[5-(2,4-difluorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[[5-(2,4-difluorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[[5-(2,4-difluorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methyl]-N-methylcarbamate is CN(Cc1cc(-c2ccc(F)cc2F)n(S(=O)(=O)c2cccnc2)c1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[5-(2,4-difluorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methyl]-N-methylcarbamate?
The InChIKey is CITCHLUEARSDGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2N3O4S/c1-22(2,3)31-21(28)26(4)13-15-10-20(18-8-7-16(23)11-19(18)24)27(14-15)32(29,30)17-6-5-9-25-12-17/h5-12,14H,13H2,1-4H3.
What are the key properties of tert-butyl N-[[5-(2,4-difluorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methyl]-N-methylcarbamate?
tert-butyl N-[[5-(2,4-difluorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methyl]-N-methylcarbamate has a molecular weight of 463.51 g/mol, XLogP of 4.43, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[5-(2,4-difluorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methyl]-N-methylcarbamate is sourced from PubChem (CID 66925125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).