tert-butyl N-[[5-(benzenesulfonyl)-1-(2,5-difluorophenyl)pyrazol-3-yl]methyl]-N-methylcarbamate

C22H23F2N3O4S — CID 68749103

IUPACtert-butyl N-[[5-(benzenesulfonyl)-1-(2,5-difluorophenyl)pyrazol-3-yl]methyl]-N-methylcarbamate
SMILESCN(Cc1cc(S(=O)(=O)c2ccccc2)n(-c2cc(F)ccc2F)n1)C(=O)OC(C)(C)C
InChIInChI=1S/C22H23F2N3O4S/c1-22(2,3)31-21(28)26(4)14-16-13-20(32(29,30)17-8-6-5-7-9-17)27(25-16)19-12-15(23)10-11-18(19)24/h5-13H,14H2,1-4H3
InChIKeyOMPPFMRWBJDSLS-UHFFFAOYSA-N
MW463.51 g/mol
LogP4.35
Rot. Bonds5

About tert-butyl N-[[5-(benzenesulfonyl)-1-(2,5-difluorophenyl)pyrazol-3-yl]methyl]-N-methylcarbamate

tert-butyl N-[[5-(benzenesulfonyl)-1-(2,5-difluorophenyl)pyrazol-3-yl]methyl]-N-methylcarbamate (PubChem CID 68749103) has the molecular formula C22H23F2N3O4S and a molecular weight of 463.51 g/mol. Its IUPAC name is tert-butyl N-[[5-(benzenesulfonyl)-1-(2,5-difluorophenyl)pyrazol-3-yl]methyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[5-(benzenesulfonyl)-1-(2,5-difluorophenyl)pyrazol-3-yl]methyl]-N-methylcarbamate
PubChem CID68749103
Molecular FormulaC22H23F2N3O4S
Molecular Weight463.51 g/mol
Exact Mass463.14
IUPAC Nametert-butyl N-[[5-(benzenesulfonyl)-1-(2,5-difluorophenyl)pyrazol-3-yl]methyl]-N-methylcarbamate
SMILESCN(Cc1cc(S(=O)(=O)c2ccccc2)n(-c2cc(F)ccc2F)n1)C(=O)OC(C)(C)C
InChIInChI=1S/C22H23F2N3O4S/c1-22(2,3)31-21(28)26(4)14-16-13-20(32(29,30)17-8-6-5-7-9-17)27(25-16)19-12-15(23)10-11-18(19)24/h5-13H,14H2,1-4H3
InChIKeyOMPPFMRWBJDSLS-UHFFFAOYSA-N
XLogP4.35
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 ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[[5-(benzenesulfonyl)-1-(2,5-difluorophenyl)pyrazol-3-yl]methyl]-N-methylcarbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[5-(benzenesulfonyl)-1-(2,5-difluorophenyl)pyrazol-3-yl]methyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[[5-(benzenesulfonyl)-1-(2,5-difluorophenyl)pyrazol-3-yl]methyl]-N-methylcarbamate (CID 68749103) is tert-butyl N-[[5-(benzenesulfonyl)-1-(2,5-difluorophenyl)pyrazol-3-yl]methyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[[5-(benzenesulfonyl)-1-(2,5-difluorophenyl)pyrazol-3-yl]methyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[[5-(benzenesulfonyl)-1-(2,5-difluorophenyl)pyrazol-3-yl]methyl]-N-methylcarbamate is CN(Cc1cc(S(=O)(=O)c2ccccc2)n(-c2cc(F)ccc2F)n1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[5-(benzenesulfonyl)-1-(2,5-difluorophenyl)pyrazol-3-yl]methyl]-N-methylcarbamate?
The InChIKey is OMPPFMRWBJDSLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2N3O4S/c1-22(2,3)31-21(28)26(4)14-16-13-20(32(29,30)17-8-6-5-7-9-17)27(25-16)19-12-15(23)10-11-18(19)24/h5-13H,14H2,1-4H3.
What are the key properties of tert-butyl N-[[5-(benzenesulfonyl)-1-(2,5-difluorophenyl)pyrazol-3-yl]methyl]-N-methylcarbamate?
tert-butyl N-[[5-(benzenesulfonyl)-1-(2,5-difluorophenyl)pyrazol-3-yl]methyl]-N-methylcarbamate has a molecular weight of 463.51 g/mol, XLogP of 4.35, 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-(benzenesulfonyl)-1-(2,5-difluorophenyl)pyrazol-3-yl]methyl]-N-methylcarbamate is sourced from PubChem (CID 68749103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).