tert-butyl (2S)-2-methyl-4-[2-methyl-5-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxylate

C18H25F3N2O4S — CID 66649663

IUPACtert-butyl (2S)-2-methyl-4-[2-methyl-5-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxylate
SMILESCc1ccc(C(F)(F)F)cc1S(=O)(=O)N1CCN(C(=O)OC(C)(C)C)[C@@H](C)C1
InChIInChI=1S/C18H25F3N2O4S/c1-12-6-7-14(18(19,20)21)10-15(12)28(25,26)22-8-9-23(13(2)11-22)16(24)27-17(3,4)5/h6-7,10,13H,8-9,11H2,1-5H3/t13-/m0/s1
InChIKeyDPPMGGCKBOCIDG-ZDUSSCGKSA-N
MW422.47 g/mol
LogP3.64
Rot. Bonds2

About tert-butyl (2S)-2-methyl-4-[2-methyl-5-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxylate

tert-butyl (2S)-2-methyl-4-[2-methyl-5-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxylate (PubChem CID 66649663) has the molecular formula C18H25F3N2O4S and a molecular weight of 422.47 g/mol. Its IUPAC name is tert-butyl (2S)-2-methyl-4-[2-methyl-5-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-methyl-4-[2-methyl-5-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxylate
PubChem CID66649663
Molecular FormulaC18H25F3N2O4S
Molecular Weight422.47 g/mol
Exact Mass422.15
IUPAC Nametert-butyl (2S)-2-methyl-4-[2-methyl-5-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxylate
SMILESCc1ccc(C(F)(F)F)cc1S(=O)(=O)N1CCN(C(=O)OC(C)(C)C)[C@@H](C)C1
InChIInChI=1S/C18H25F3N2O4S/c1-12-6-7-14(18(19,20)21)10-15(12)28(25,26)22-8-9-23(13(2)11-22)16(24)27-17(3,4)5/h6-7,10,13H,8-9,11H2,1-5H3/t13-/m0/s1
InChIKeyDPPMGGCKBOCIDG-ZDUSSCGKSA-N
XLogP3.64
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.47
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl (2S)-2-methyl-4-[2-methyl-5-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxylate 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 (2S)-2-methyl-4-[2-methyl-5-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-methyl-4-[2-methyl-5-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxylate (CID 66649663) is tert-butyl (2S)-2-methyl-4-[2-methyl-5-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-methyl-4-[2-methyl-5-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-methyl-4-[2-methyl-5-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxylate is Cc1ccc(C(F)(F)F)cc1S(=O)(=O)N1CCN(C(=O)OC(C)(C)C)[C@@H](C)C1.
What is the InChIKey of tert-butyl (2S)-2-methyl-4-[2-methyl-5-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxylate?
The InChIKey is DPPMGGCKBOCIDG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H25F3N2O4S/c1-12-6-7-14(18(19,20)21)10-15(12)28(25,26)22-8-9-23(13(2)11-22)16(24)27-17(3,4)5/h6-7,10,13H,8-9,11H2,1-5H3/t13-/m0/s1.
What are the key properties of tert-butyl (2S)-2-methyl-4-[2-methyl-5-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxylate?
tert-butyl (2S)-2-methyl-4-[2-methyl-5-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxylate has a molecular weight of 422.47 g/mol, XLogP of 3.64, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-methyl-4-[2-methyl-5-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxylate is sourced from PubChem (CID 66649663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).