tert-butyl N-(3,3-difluoro-3-pyridin-2-ylsulfonylpropyl)-N-methylcarbamate

C14H20F2N2O4S — CID 169034275

IUPACtert-butyl N-(3,3-difluoro-3-pyridin-2-ylsulfonylpropyl)-N-methylcarbamate
SMILESCN(CCC(F)(F)S(=O)(=O)c1ccccn1)C(=O)OC(C)(C)C
InChIInChI=1S/C14H20F2N2O4S/c1-13(2,3)22-12(19)18(4)10-8-14(15,16)23(20,21)11-7-5-6-9-17-11/h5-7,9H,8,10H2,1-4H3
InChIKeyXULICRYNIXZBEQ-UHFFFAOYSA-N
MW350.39 g/mol
LogP2.71
Rot. Bonds5

About tert-butyl N-(3,3-difluoro-3-pyridin-2-ylsulfonylpropyl)-N-methylcarbamate

tert-butyl N-(3,3-difluoro-3-pyridin-2-ylsulfonylpropyl)-N-methylcarbamate (PubChem CID 169034275) has the molecular formula C14H20F2N2O4S and a molecular weight of 350.39 g/mol. Its IUPAC name is tert-butyl N-(3,3-difluoro-3-pyridin-2-ylsulfonylpropyl)-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-(3,3-difluoro-3-pyridin-2-ylsulfonylpropyl)-N-methylcarbamate
PubChem CID169034275
Molecular FormulaC14H20F2N2O4S
Molecular Weight350.39 g/mol
Exact Mass350.11
IUPAC Nametert-butyl N-(3,3-difluoro-3-pyridin-2-ylsulfonylpropyl)-N-methylcarbamate
SMILESCN(CCC(F)(F)S(=O)(=O)c1ccccn1)C(=O)OC(C)(C)C
InChIInChI=1S/C14H20F2N2O4S/c1-13(2,3)22-12(19)18(4)10-8-14(15,16)23(20,21)11-7-5-6-9-17-11/h5-7,9H,8,10H2,1-4H3
InChIKeyXULICRYNIXZBEQ-UHFFFAOYSA-N
XLogP2.71
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.39
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3,3-difluoro-3-pyridin-2-ylsulfonylpropyl)-N-methylcarbamate?
The IUPAC name of tert-butyl N-(3,3-difluoro-3-pyridin-2-ylsulfonylpropyl)-N-methylcarbamate (CID 169034275) is tert-butyl N-(3,3-difluoro-3-pyridin-2-ylsulfonylpropyl)-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-(3,3-difluoro-3-pyridin-2-ylsulfonylpropyl)-N-methylcarbamate?
The canonical SMILES for tert-butyl N-(3,3-difluoro-3-pyridin-2-ylsulfonylpropyl)-N-methylcarbamate is CN(CCC(F)(F)S(=O)(=O)c1ccccn1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(3,3-difluoro-3-pyridin-2-ylsulfonylpropyl)-N-methylcarbamate?
The InChIKey is XULICRYNIXZBEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F2N2O4S/c1-13(2,3)22-12(19)18(4)10-8-14(15,16)23(20,21)11-7-5-6-9-17-11/h5-7,9H,8,10H2,1-4H3.
What are the key properties of tert-butyl N-(3,3-difluoro-3-pyridin-2-ylsulfonylpropyl)-N-methylcarbamate?
tert-butyl N-(3,3-difluoro-3-pyridin-2-ylsulfonylpropyl)-N-methylcarbamate has a molecular weight of 350.39 g/mol, XLogP of 2.71, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3,3-difluoro-3-pyridin-2-ylsulfonylpropyl)-N-methylcarbamate is sourced from PubChem (CID 169034275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).