tert-butyl N-(2-methoxyethyl)-N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylcarbamate

C25H28F3N3O5S — CID 58833271

IUPACtert-butyl N-(2-methoxyethyl)-N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylcarbamate
SMILESCOCCN(C(=O)OC(C)(C)C)S(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(C)cc2)cc1
InChIInChI=1S/C25H28F3N3O5S/c1-17-6-8-18(9-7-17)21-16-22(25(26,27)28)29-31(21)19-10-12-20(13-11-19)37(33,34)30(14-15-35-5)23(32)36-24(2,3)4/h6-13,16H,14-15H2,1-5H3
InChIKeyVDIDQBFSBXXDQC-UHFFFAOYSA-N
MW539.58 g/mol
LogP5.44
Rot. Bonds7

About tert-butyl N-(2-methoxyethyl)-N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylcarbamate

tert-butyl N-(2-methoxyethyl)-N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylcarbamate (PubChem CID 58833271) has the molecular formula C25H28F3N3O5S and a molecular weight of 539.58 g/mol. Its IUPAC name is tert-butyl N-(2-methoxyethyl)-N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylcarbamate.

Molecular Properties

Compound Nametert-butyl N-(2-methoxyethyl)-N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylcarbamate
PubChem CID58833271
Molecular FormulaC25H28F3N3O5S
Molecular Weight539.58 g/mol
Exact Mass539.17
IUPAC Nametert-butyl N-(2-methoxyethyl)-N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylcarbamate
SMILESCOCCN(C(=O)OC(C)(C)C)S(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(C)cc2)cc1
InChIInChI=1S/C25H28F3N3O5S/c1-17-6-8-18(9-7-17)21-16-22(25(26,27)28)29-31(21)19-10-12-20(13-11-19)37(33,34)30(14-15-35-5)23(32)36-24(2,3)4/h6-13,16H,14-15H2,1-5H3
InChIKeyVDIDQBFSBXXDQC-UHFFFAOYSA-N
XLogP5.44
TPSA90.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.58
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-(2-methoxyethyl)-N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylcarbamate 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-(2-methoxyethyl)-N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylcarbamate?
The IUPAC name of tert-butyl N-(2-methoxyethyl)-N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylcarbamate (CID 58833271) is tert-butyl N-(2-methoxyethyl)-N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylcarbamate.
What is the SMILES notation for tert-butyl N-(2-methoxyethyl)-N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylcarbamate?
The canonical SMILES for tert-butyl N-(2-methoxyethyl)-N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylcarbamate is COCCN(C(=O)OC(C)(C)C)S(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(C)cc2)cc1.
What is the InChIKey of tert-butyl N-(2-methoxyethyl)-N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylcarbamate?
The InChIKey is VDIDQBFSBXXDQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N3O5S/c1-17-6-8-18(9-7-17)21-16-22(25(26,27)28)29-31(21)19-10-12-20(13-11-19)37(33,34)30(14-15-35-5)23(32)36-24(2,3)4/h6-13,16H,14-15H2,1-5H3.
What are the key properties of tert-butyl N-(2-methoxyethyl)-N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylcarbamate?
tert-butyl N-(2-methoxyethyl)-N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylcarbamate has a molecular weight of 539.58 g/mol, XLogP of 5.44, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-methoxyethyl)-N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylcarbamate is sourced from PubChem (CID 58833271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).