tert-butyl 4-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylpiperazine-1-carboxylate

C16H20BrF3N2O5S — CID 58901894

IUPACtert-butyl 4-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylpiperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2ccc(Br)cc2OC(F)(F)F)CC1
InChIInChI=1S/C16H20BrF3N2O5S/c1-15(2,3)27-14(23)21-6-8-22(9-7-21)28(24,25)13-5-4-11(17)10-12(13)26-16(18,19)20/h4-5,10H,6-9H2,1-3H3
InChIKeyQWBUWEZHAZBFQN-UHFFFAOYSA-N
MW489.31 g/mol
LogP3.59
Rot. Bonds3

About tert-butyl 4-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylpiperazine-1-carboxylate

tert-butyl 4-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylpiperazine-1-carboxylate (PubChem CID 58901894) has the molecular formula C16H20BrF3N2O5S and a molecular weight of 489.31 g/mol. Its IUPAC name is tert-butyl 4-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylpiperazine-1-carboxylate
PubChem CID58901894
Molecular FormulaC16H20BrF3N2O5S
Molecular Weight489.31 g/mol
Exact Mass488.02
IUPAC Nametert-butyl 4-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylpiperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2ccc(Br)cc2OC(F)(F)F)CC1
InChIInChI=1S/C16H20BrF3N2O5S/c1-15(2,3)27-14(23)21-6-8-22(9-7-21)28(24,25)13-5-4-11(17)10-12(13)26-16(18,19)20/h4-5,10H,6-9H2,1-3H3
InChIKeyQWBUWEZHAZBFQN-UHFFFAOYSA-N
XLogP3.59
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.31
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-bromo-N-(2-morpholin-4-yl-ethyl)-2-trifluoromethoxy-benzene sulfonamide
CID 6736444
1-[4-Bromo-2-(trifluoromethoxy)phenyl]sulfonylpiperidine
CID 3447935
1-{[4-Bromo-2-(trifluoromethoxy)phenyl]sulfonyl}-4-methylpiperazine
CID 3579390
Tert-butyl 4-[[5-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-carboxylate
CID 24952798
Tert-butyl 4-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-carboxylate
CID 24952802
4-(4-Trifluoromethoxy-benzenesulfonyl)-piperazine-1-carboxylic acid tert-butyl ester
CID 45862930
1,1-Dimethylethyl(3r)-3-methyl-4-({4-[(trifluoromethyl)oxy]phenyl}sulfonyl)-1-piperazinecarboxylate
CID 66649293
1,1-Dimethylethyl(3s)-3-methyl-4-({4-[(trifluoromethyl)oxy]phenyl}sulfonyl)-1-piperazinecarboxylate
CID 66649565
4-bromo-N,N-diethyl-2-(trifluoromethoxy)benzenesulfonamide
CID 68479618
trans-[4-(4-Bromo-2-trifluoromethoxy-benzenesulfonylamino)-cyclohexyl]-carbamic acid tert-butyl ester
CID 68850033
4-[[4-Bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-carboxylic acid
CID 69166765
1-[1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]-8-methyl-8aH-3,1-benzoxazin-2-one
CID 69535115

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylpiperazine-1-carboxylate (CID 58901894) is tert-butyl 4-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylpiperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2ccc(Br)cc2OC(F)(F)F)CC1.
What is the InChIKey of tert-butyl 4-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylpiperazine-1-carboxylate?
The InChIKey is QWBUWEZHAZBFQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrF3N2O5S/c1-15(2,3)27-14(23)21-6-8-22(9-7-21)28(24,25)13-5-4-11(17)10-12(13)26-16(18,19)20/h4-5,10H,6-9H2,1-3H3.
What are the key properties of tert-butyl 4-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylpiperazine-1-carboxylate?
tert-butyl 4-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylpiperazine-1-carboxylate has a molecular weight of 489.31 g/mol, XLogP of 3.59, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylpiperazine-1-carboxylate is sourced from PubChem (CID 58901894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).