tert-butyl 4-[[4-bromo-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carboxylate

C17H22BrF3N2O4S — CID 24952801

IUPACtert-butyl 4-[[4-bromo-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NS(=O)(=O)c2ccc(Br)cc2C(F)(F)F)CC1
InChIInChI=1S/C17H22BrF3N2O4S/c1-16(2,3)27-15(24)23-8-6-12(7-9-23)22-28(25,26)14-5-4-11(18)10-13(14)17(19,20)21/h4-5,10,12,22H,6-9H2,1-3H3
InChIKeyNAZFREVVYWSVEO-UHFFFAOYSA-N
MW487.34 g/mol
LogP4.15
Rot. Bonds3

About tert-butyl 4-[[4-bromo-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carboxylate

tert-butyl 4-[[4-bromo-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carboxylate (PubChem CID 24952801) has the molecular formula C17H22BrF3N2O4S and a molecular weight of 487.34 g/mol. Its IUPAC name is tert-butyl 4-[[4-bromo-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-bromo-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carboxylate
PubChem CID24952801
Molecular FormulaC17H22BrF3N2O4S
Molecular Weight487.34 g/mol
Exact Mass486.04
IUPAC Nametert-butyl 4-[[4-bromo-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NS(=O)(=O)c2ccc(Br)cc2C(F)(F)F)CC1
InChIInChI=1S/C17H22BrF3N2O4S/c1-16(2,3)27-15(24)23-8-6-12(7-9-23)22-28(25,26)14-5-4-11(18)10-13(14)17(19,20)21/h4-5,10,12,22H,6-9H2,1-3H3
InChIKeyNAZFREVVYWSVEO-UHFFFAOYSA-N
XLogP4.15
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.34
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-bromo-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-bromo-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carboxylate (CID 24952801) is tert-butyl 4-[[4-bromo-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-bromo-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-bromo-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(NS(=O)(=O)c2ccc(Br)cc2C(F)(F)F)CC1.
What is the InChIKey of tert-butyl 4-[[4-bromo-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carboxylate?
The InChIKey is NAZFREVVYWSVEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrF3N2O4S/c1-16(2,3)27-15(24)23-8-6-12(7-9-23)22-28(25,26)14-5-4-11(18)10-13(14)17(19,20)21/h4-5,10,12,22H,6-9H2,1-3H3.
What are the key properties of tert-butyl 4-[[4-bromo-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carboxylate?
tert-butyl 4-[[4-bromo-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carboxylate has a molecular weight of 487.34 g/mol, XLogP of 4.15, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-bromo-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carboxylate is sourced from PubChem (CID 24952801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).