tert-butyl 4-[[(2-chloro-6-fluorophenyl)methylsulfonylamino]methyl]piperidine-1-carboxylate

C18H26ClFN2O4S — CID 71630253

IUPACtert-butyl 4-[[(2-chloro-6-fluorophenyl)methylsulfonylamino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CNS(=O)(=O)Cc2c(F)cccc2Cl)CC1
InChIInChI=1S/C18H26ClFN2O4S/c1-18(2,3)26-17(23)22-9-7-13(8-10-22)11-21-27(24,25)12-14-15(19)5-4-6-16(14)20/h4-6,13,21H,7-12H2,1-3H3
InChIKeyVJDXCNHSADYLFS-UHFFFAOYSA-N
MW420.93 g/mol
LogP3.55
Rot. Bonds5

About tert-butyl 4-[[(2-chloro-6-fluorophenyl)methylsulfonylamino]methyl]piperidine-1-carboxylate

tert-butyl 4-[[(2-chloro-6-fluorophenyl)methylsulfonylamino]methyl]piperidine-1-carboxylate (PubChem CID 71630253) has the molecular formula C18H26ClFN2O4S and a molecular weight of 420.93 g/mol. Its IUPAC name is tert-butyl 4-[[(2-chloro-6-fluorophenyl)methylsulfonylamino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[(2-chloro-6-fluorophenyl)methylsulfonylamino]methyl]piperidine-1-carboxylate
PubChem CID71630253
Molecular FormulaC18H26ClFN2O4S
Molecular Weight420.93 g/mol
Exact Mass420.13
IUPAC Nametert-butyl 4-[[(2-chloro-6-fluorophenyl)methylsulfonylamino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CNS(=O)(=O)Cc2c(F)cccc2Cl)CC1
InChIInChI=1S/C18H26ClFN2O4S/c1-18(2,3)26-17(23)22-9-7-13(8-10-22)11-21-27(24,25)12-14-15(19)5-4-6-16(14)20/h4-6,13,21H,7-12H2,1-3H3
InChIKeyVJDXCNHSADYLFS-UHFFFAOYSA-N
XLogP3.55
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.93
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[(2-chloro-6-fluorophenyl)methylsulfonylamino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[(2-chloro-6-fluorophenyl)methylsulfonylamino]methyl]piperidine-1-carboxylate (CID 71630253) is tert-butyl 4-[[(2-chloro-6-fluorophenyl)methylsulfonylamino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[(2-chloro-6-fluorophenyl)methylsulfonylamino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[(2-chloro-6-fluorophenyl)methylsulfonylamino]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CNS(=O)(=O)Cc2c(F)cccc2Cl)CC1.
What is the InChIKey of tert-butyl 4-[[(2-chloro-6-fluorophenyl)methylsulfonylamino]methyl]piperidine-1-carboxylate?
The InChIKey is VJDXCNHSADYLFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26ClFN2O4S/c1-18(2,3)26-17(23)22-9-7-13(8-10-22)11-21-27(24,25)12-14-15(19)5-4-6-16(14)20/h4-6,13,21H,7-12H2,1-3H3.
What are the key properties of tert-butyl 4-[[(2-chloro-6-fluorophenyl)methylsulfonylamino]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[(2-chloro-6-fluorophenyl)methylsulfonylamino]methyl]piperidine-1-carboxylate has a molecular weight of 420.93 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[(2-chloro-6-fluorophenyl)methylsulfonylamino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 71630253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).