tert-butyl 4-[methyl-[3-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carboxylate

C18H25F3N2O4S — CID 23641733

IUPACtert-butyl 4-[methyl-[3-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carboxylate
SMILESCN(C1CCN(C(=O)OC(C)(C)C)CC1)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H25F3N2O4S/c1-17(2,3)27-16(24)23-10-8-14(9-11-23)22(4)28(25,26)15-7-5-6-13(12-15)18(19,20)21/h5-7,12,14H,8-11H2,1-4H3
InChIKeyVGXFICALIJLLPF-UHFFFAOYSA-N
MW422.47 g/mol
LogP3.73
Rot. Bonds3

About tert-butyl 4-[methyl-[3-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carboxylate

tert-butyl 4-[methyl-[3-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carboxylate (PubChem CID 23641733) has the molecular formula C18H25F3N2O4S and a molecular weight of 422.47 g/mol. Its IUPAC name is tert-butyl 4-[methyl-[3-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[methyl-[3-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carboxylate
PubChem CID23641733
Molecular FormulaC18H25F3N2O4S
Molecular Weight422.47 g/mol
Exact Mass422.15
IUPAC Nametert-butyl 4-[methyl-[3-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carboxylate
SMILESCN(C1CCN(C(=O)OC(C)(C)C)CC1)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H25F3N2O4S/c1-17(2,3)27-16(24)23-10-8-14(9-11-23)22(4)28(25,26)15-7-5-6-13(12-15)18(19,20)21/h5-7,12,14H,8-11H2,1-4H3
InChIKeyVGXFICALIJLLPF-UHFFFAOYSA-N
XLogP3.73
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.47
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[methyl-[3-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[methyl-[3-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carboxylate (CID 23641733) is tert-butyl 4-[methyl-[3-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[methyl-[3-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[methyl-[3-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carboxylate is CN(C1CCN(C(=O)OC(C)(C)C)CC1)S(=O)(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of tert-butyl 4-[methyl-[3-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carboxylate?
The InChIKey is VGXFICALIJLLPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F3N2O4S/c1-17(2,3)27-16(24)23-10-8-14(9-11-23)22(4)28(25,26)15-7-5-6-13(12-15)18(19,20)21/h5-7,12,14H,8-11H2,1-4H3.
What are the key properties of tert-butyl 4-[methyl-[3-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carboxylate?
tert-butyl 4-[methyl-[3-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carboxylate has a molecular weight of 422.47 g/mol, XLogP of 3.73, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[methyl-[3-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carboxylate is sourced from PubChem (CID 23641733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).