tert-butyl N-[[1-(5-fluoro-2-methylphenyl)sulfonylpiperidin-2-yl]methyl]carbamate

C18H27FN2O4S — CID 60602540

IUPACtert-butyl N-[[1-(5-fluoro-2-methylphenyl)sulfonylpiperidin-2-yl]methyl]carbamate
SMILESCc1ccc(F)cc1S(=O)(=O)N1CCCCC1CNC(=O)OC(C)(C)C
InChIInChI=1S/C18H27FN2O4S/c1-13-8-9-14(19)11-16(13)26(23,24)21-10-6-5-7-15(21)12-20-17(22)25-18(2,3)4/h8-9,11,15H,5-7,10,12H2,1-4H3,(H,20,22)
InChIKeyBGEAAXHYTXUUDD-UHFFFAOYSA-N
MW386.49 g/mol
LogP3.20
Rot. Bonds4

About tert-butyl N-[[1-(5-fluoro-2-methylphenyl)sulfonylpiperidin-2-yl]methyl]carbamate

tert-butyl N-[[1-(5-fluoro-2-methylphenyl)sulfonylpiperidin-2-yl]methyl]carbamate (PubChem CID 60602540) has the molecular formula C18H27FN2O4S and a molecular weight of 386.49 g/mol. Its IUPAC name is tert-butyl N-[[1-(5-fluoro-2-methylphenyl)sulfonylpiperidin-2-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-(5-fluoro-2-methylphenyl)sulfonylpiperidin-2-yl]methyl]carbamate
PubChem CID60602540
Molecular FormulaC18H27FN2O4S
Molecular Weight386.49 g/mol
Exact Mass386.17
IUPAC Nametert-butyl N-[[1-(5-fluoro-2-methylphenyl)sulfonylpiperidin-2-yl]methyl]carbamate
SMILESCc1ccc(F)cc1S(=O)(=O)N1CCCCC1CNC(=O)OC(C)(C)C
InChIInChI=1S/C18H27FN2O4S/c1-13-8-9-14(19)11-16(13)26(23,24)21-10-6-5-7-15(21)12-20-17(22)25-18(2,3)4/h8-9,11,15H,5-7,10,12H2,1-4H3,(H,20,22)
InChIKeyBGEAAXHYTXUUDD-UHFFFAOYSA-N
XLogP3.20
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-(5-fluoro-2-methylphenyl)sulfonylpiperidin-2-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[1-(5-fluoro-2-methylphenyl)sulfonylpiperidin-2-yl]methyl]carbamate (CID 60602540) is tert-butyl N-[[1-(5-fluoro-2-methylphenyl)sulfonylpiperidin-2-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[1-(5-fluoro-2-methylphenyl)sulfonylpiperidin-2-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[1-(5-fluoro-2-methylphenyl)sulfonylpiperidin-2-yl]methyl]carbamate is Cc1ccc(F)cc1S(=O)(=O)N1CCCCC1CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[1-(5-fluoro-2-methylphenyl)sulfonylpiperidin-2-yl]methyl]carbamate?
The InChIKey is BGEAAXHYTXUUDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27FN2O4S/c1-13-8-9-14(19)11-16(13)26(23,24)21-10-6-5-7-15(21)12-20-17(22)25-18(2,3)4/h8-9,11,15H,5-7,10,12H2,1-4H3,(H,20,22).
What are the key properties of tert-butyl N-[[1-(5-fluoro-2-methylphenyl)sulfonylpiperidin-2-yl]methyl]carbamate?
tert-butyl N-[[1-(5-fluoro-2-methylphenyl)sulfonylpiperidin-2-yl]methyl]carbamate has a molecular weight of 386.49 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-(5-fluoro-2-methylphenyl)sulfonylpiperidin-2-yl]methyl]carbamate is sourced from PubChem (CID 60602540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).