tert-butyl 4-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]piperidine-1-carboxylate

C18H27FN2O4S — CID 18374763

IUPACtert-butyl 4-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]piperidine-1-carboxylate
SMILESCN(CC1CCN(C(=O)OC(C)(C)C)CC1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C18H27FN2O4S/c1-18(2,3)25-17(22)21-11-9-14(10-12-21)13-20(4)26(23,24)16-7-5-15(19)6-8-16/h5-8,14H,9-13H2,1-4H3
InChIKeyCMJDCJHCFQPSOP-UHFFFAOYSA-N
MW386.49 g/mol
LogP3.09
Rot. Bonds4

About tert-butyl 4-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]piperidine-1-carboxylate

tert-butyl 4-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]piperidine-1-carboxylate (PubChem CID 18374763) has the molecular formula C18H27FN2O4S and a molecular weight of 386.49 g/mol. Its IUPAC name is tert-butyl 4-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]piperidine-1-carboxylate
PubChem CID18374763
Molecular FormulaC18H27FN2O4S
Molecular Weight386.49 g/mol
Exact Mass386.17
IUPAC Nametert-butyl 4-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]piperidine-1-carboxylate
SMILESCN(CC1CCN(C(=O)OC(C)(C)C)CC1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C18H27FN2O4S/c1-18(2,3)25-17(22)21-11-9-14(10-12-21)13-20(4)26(23,24)16-7-5-15(19)6-8-16/h5-8,14H,9-13H2,1-4H3
InChIKeyCMJDCJHCFQPSOP-UHFFFAOYSA-N
XLogP3.09
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]piperidine-1-carboxylate (CID 18374763) is tert-butyl 4-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]piperidine-1-carboxylate is CN(CC1CCN(C(=O)OC(C)(C)C)CC1)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of tert-butyl 4-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]piperidine-1-carboxylate?
The InChIKey is CMJDCJHCFQPSOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27FN2O4S/c1-18(2,3)25-17(22)21-11-9-14(10-12-21)13-20(4)26(23,24)16-7-5-15(19)6-8-16/h5-8,14H,9-13H2,1-4H3.
What are the key properties of tert-butyl 4-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]piperidine-1-carboxylate has a molecular weight of 386.49 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 18374763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).