N-(1-benzylazetidin-2-yl)-4-(trifluoromethyl)benzenesulfonamide

C17H17F3N2O2S — CID 102013429

IUPACN-(1-benzylazetidin-2-yl)-4-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(NC1CCN1Cc1ccccc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H17F3N2O2S/c18-17(19,20)14-6-8-15(9-7-14)25(23,24)21-16-10-11-22(16)12-13-4-2-1-3-5-13/h1-9,16,21H,10-12H2
InChIKeyHZPYSNXWIYDTHX-UHFFFAOYSA-N
MW370.40 g/mol
LogP3.22
Rot. Bonds5

About N-(1-benzylazetidin-2-yl)-4-(trifluoromethyl)benzenesulfonamide

N-(1-benzylazetidin-2-yl)-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 102013429) has the molecular formula C17H17F3N2O2S and a molecular weight of 370.40 g/mol. Its IUPAC name is N-(1-benzylazetidin-2-yl)-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-(1-benzylazetidin-2-yl)-4-(trifluoromethyl)benzenesulfonamide
PubChem CID102013429
Molecular FormulaC17H17F3N2O2S
Molecular Weight370.40 g/mol
Exact Mass370.10
IUPAC NameN-(1-benzylazetidin-2-yl)-4-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(NC1CCN1Cc1ccccc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H17F3N2O2S/c18-17(19,20)14-6-8-15(9-7-14)25(23,24)21-16-10-11-22(16)12-13-4-2-1-3-5-13/h1-9,16,21H,10-12H2
InChIKeyHZPYSNXWIYDTHX-UHFFFAOYSA-N
XLogP3.22
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.40
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(1-benzylazetidin-2-yl)-4-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-(1-benzylazetidin-2-yl)-4-(trifluoromethyl)benzenesulfonamide (CID 102013429) is N-(1-benzylazetidin-2-yl)-4-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-(1-benzylazetidin-2-yl)-4-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-(1-benzylazetidin-2-yl)-4-(trifluoromethyl)benzenesulfonamide is O=S(=O)(NC1CCN1Cc1ccccc1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-(1-benzylazetidin-2-yl)-4-(trifluoromethyl)benzenesulfonamide?
The InChIKey is HZPYSNXWIYDTHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N2O2S/c18-17(19,20)14-6-8-15(9-7-14)25(23,24)21-16-10-11-22(16)12-13-4-2-1-3-5-13/h1-9,16,21H,10-12H2.
What are the key properties of N-(1-benzylazetidin-2-yl)-4-(trifluoromethyl)benzenesulfonamide?
N-(1-benzylazetidin-2-yl)-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 370.40 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylazetidin-2-yl)-4-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 102013429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).