tert-butyl (2R)-4-[4-amino-3-(trifluoromethyl)phenyl]sulfonyl-2-methylpiperazine-1-carboxylate

C17H24F3N3O4S — CID 170459178

IUPACtert-butyl (2R)-4-[4-amino-3-(trifluoromethyl)phenyl]sulfonyl-2-methylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(S(=O)(=O)c2ccc(N)c(C(F)(F)F)c2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H24F3N3O4S/c1-11-10-22(7-8-23(11)15(24)27-16(2,3)4)28(25,26)12-5-6-14(21)13(9-12)17(18,19)20/h5-6,9,11H,7-8,10,21H2,1-4H3/t11-/m1/s1
InChIKeyHFPNLJVPPXIALN-LLVKDONJSA-N
MW423.46 g/mol
LogP2.92
Rot. Bonds2

About tert-butyl (2R)-4-[4-amino-3-(trifluoromethyl)phenyl]sulfonyl-2-methylpiperazine-1-carboxylate

tert-butyl (2R)-4-[4-amino-3-(trifluoromethyl)phenyl]sulfonyl-2-methylpiperazine-1-carboxylate (PubChem CID 170459178) has the molecular formula C17H24F3N3O4S and a molecular weight of 423.46 g/mol. Its IUPAC name is tert-butyl (2R)-4-[4-amino-3-(trifluoromethyl)phenyl]sulfonyl-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-4-[4-amino-3-(trifluoromethyl)phenyl]sulfonyl-2-methylpiperazine-1-carboxylate
PubChem CID170459178
Molecular FormulaC17H24F3N3O4S
Molecular Weight423.46 g/mol
Exact Mass423.14
IUPAC Nametert-butyl (2R)-4-[4-amino-3-(trifluoromethyl)phenyl]sulfonyl-2-methylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(S(=O)(=O)c2ccc(N)c(C(F)(F)F)c2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H24F3N3O4S/c1-11-10-22(7-8-23(11)15(24)27-16(2,3)4)28(25,26)12-5-6-14(21)13(9-12)17(18,19)20/h5-6,9,11H,7-8,10,21H2,1-4H3/t11-/m1/s1
InChIKeyHFPNLJVPPXIALN-LLVKDONJSA-N
XLogP2.92
TPSA92.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.46
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-(3-bromophenyl)sulfonyl-2-methylpiperazine-1-carboxylate
CID 66570173
4-(3-methylpiperidin-1-yl)sulfonyl-2-(trifluoromethyl)aniline
CID 170459184
tert-butyl (2R)-2-methyl-4-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylpiperazine-1-carboxylate
CID 165180604
tert-butyl (2S)-2-methyl-4-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylpiperazine-1-carboxylate
CID 165180601
2-(trifluoromethyl)-4-[3-(trifluoromethyl)piperidin-1-yl]sulfonylaniline
CID 170459185
4-morpholin-4-ylsulfonyl-2-(trifluoromethyl)aniline
CID 3619797
tert-butyl (2S)-4-[(3-chlorophenyl)methylsulfonyl]-2-methylpiperazine-1-carboxylate
CID 97177065
(6-amino-4,5-dimethyl-3-pyridinyl)-[(2S)-2-methyl-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 91446876
tert-butyl 4-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-2-methylpiperazine-1-carboxylate
CID 73016609
tert-butyl 4-[3-bromo-4-(trifluoromethyl)benzoyl]-2-methylpiperazine-1-carboxylate
CID 176508171
tert-butyl 4-(5-amino-6-methyl-2-pyridinyl)-2-methylpiperazine-1-carboxylate
CID 67371513
tert-butyl 2-methyl-4-[(2-methylphenyl)methylsulfonyl]piperazine-1-carboxylate
CID 71634951

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-4-[4-amino-3-(trifluoromethyl)phenyl]sulfonyl-2-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-4-[4-amino-3-(trifluoromethyl)phenyl]sulfonyl-2-methylpiperazine-1-carboxylate (CID 170459178) is tert-butyl (2R)-4-[4-amino-3-(trifluoromethyl)phenyl]sulfonyl-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-4-[4-amino-3-(trifluoromethyl)phenyl]sulfonyl-2-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-4-[4-amino-3-(trifluoromethyl)phenyl]sulfonyl-2-methylpiperazine-1-carboxylate is C[C@@H]1CN(S(=O)(=O)c2ccc(N)c(C(F)(F)F)c2)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R)-4-[4-amino-3-(trifluoromethyl)phenyl]sulfonyl-2-methylpiperazine-1-carboxylate?
The InChIKey is HFPNLJVPPXIALN-LLVKDONJSA-N. The full InChI is InChI=1S/C17H24F3N3O4S/c1-11-10-22(7-8-23(11)15(24)27-16(2,3)4)28(25,26)12-5-6-14(21)13(9-12)17(18,19)20/h5-6,9,11H,7-8,10,21H2,1-4H3/t11-/m1/s1.
What are the key properties of tert-butyl (2R)-4-[4-amino-3-(trifluoromethyl)phenyl]sulfonyl-2-methylpiperazine-1-carboxylate?
tert-butyl (2R)-4-[4-amino-3-(trifluoromethyl)phenyl]sulfonyl-2-methylpiperazine-1-carboxylate has a molecular weight of 423.46 g/mol, XLogP of 2.92, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-4-[4-amino-3-(trifluoromethyl)phenyl]sulfonyl-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 170459178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).