N-tert-butyl-5-(3,3-difluoroazetidin-1-yl)hexane-2-sulfonamide

C13H26F2N2O2S — CID 170420215

IUPACN-tert-butyl-5-(3,3-difluoroazetidin-1-yl)hexane-2-sulfonamide
SMILESCC(CCC(C)S(=O)(=O)NC(C)(C)C)N1CC(F)(F)C1
InChIInChI=1S/C13H26F2N2O2S/c1-10(17-8-13(14,15)9-17)6-7-11(2)20(18,19)16-12(3,4)5/h10-11,16H,6-9H2,1-5H3
InChIKeyAVPHWIIWZMKGHD-UHFFFAOYSA-N
MW312.43 g/mol
LogP2.21
Rot. Bonds6

About N-tert-butyl-5-(3,3-difluoroazetidin-1-yl)hexane-2-sulfonamide

N-tert-butyl-5-(3,3-difluoroazetidin-1-yl)hexane-2-sulfonamide (PubChem CID 170420215) has the molecular formula C13H26F2N2O2S and a molecular weight of 312.43 g/mol. Its IUPAC name is N-tert-butyl-5-(3,3-difluoroazetidin-1-yl)hexane-2-sulfonamide.

Molecular Properties

Compound NameN-tert-butyl-5-(3,3-difluoroazetidin-1-yl)hexane-2-sulfonamide
PubChem CID170420215
Molecular FormulaC13H26F2N2O2S
Molecular Weight312.43 g/mol
Exact Mass312.17
IUPAC NameN-tert-butyl-5-(3,3-difluoroazetidin-1-yl)hexane-2-sulfonamide
SMILESCC(CCC(C)S(=O)(=O)NC(C)(C)C)N1CC(F)(F)C1
InChIInChI=1S/C13H26F2N2O2S/c1-10(17-8-13(14,15)9-17)6-7-11(2)20(18,19)16-12(3,4)5/h10-11,16H,6-9H2,1-5H3
InChIKeyAVPHWIIWZMKGHD-UHFFFAOYSA-N
XLogP2.21
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.43
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-5-(3,3-difluoroazetidin-1-yl)hexane-2-sulfonamide?
The IUPAC name of N-tert-butyl-5-(3,3-difluoroazetidin-1-yl)hexane-2-sulfonamide (CID 170420215) is N-tert-butyl-5-(3,3-difluoroazetidin-1-yl)hexane-2-sulfonamide.
What is the SMILES notation for N-tert-butyl-5-(3,3-difluoroazetidin-1-yl)hexane-2-sulfonamide?
The canonical SMILES for N-tert-butyl-5-(3,3-difluoroazetidin-1-yl)hexane-2-sulfonamide is CC(CCC(C)S(=O)(=O)NC(C)(C)C)N1CC(F)(F)C1.
What is the InChIKey of N-tert-butyl-5-(3,3-difluoroazetidin-1-yl)hexane-2-sulfonamide?
The InChIKey is AVPHWIIWZMKGHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26F2N2O2S/c1-10(17-8-13(14,15)9-17)6-7-11(2)20(18,19)16-12(3,4)5/h10-11,16H,6-9H2,1-5H3.
What are the key properties of N-tert-butyl-5-(3,3-difluoroazetidin-1-yl)hexane-2-sulfonamide?
N-tert-butyl-5-(3,3-difluoroazetidin-1-yl)hexane-2-sulfonamide has a molecular weight of 312.43 g/mol, XLogP of 2.21, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-5-(3,3-difluoroazetidin-1-yl)hexane-2-sulfonamide is sourced from PubChem (CID 170420215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).