2-phenyl-N-[[1-[4-(trifluoromethoxy)phenyl]sulfonylazetidin-3-yl]methyl]cyclopropan-1-amine

C20H21F3N2O3S — CID 118290811

IUPAC2-phenyl-N-[[1-[4-(trifluoromethoxy)phenyl]sulfonylazetidin-3-yl]methyl]cyclopropan-1-amine
SMILESO=S(=O)(c1ccc(OC(F)(F)F)cc1)N1CC(CNC2CC2c2ccccc2)C1
InChIInChI=1S/C20H21F3N2O3S/c21-20(22,23)28-16-6-8-17(9-7-16)29(26,27)25-12-14(13-25)11-24-19-10-18(19)15-4-2-1-3-5-15/h1-9,14,18-19,24H,10-13H2
InChIKeySOZGLNVVHGAPPR-UHFFFAOYSA-N
MW426.46 g/mol
LogP3.35
Rot. Bonds7

About 2-phenyl-N-[[1-[4-(trifluoromethoxy)phenyl]sulfonylazetidin-3-yl]methyl]cyclopropan-1-amine

2-phenyl-N-[[1-[4-(trifluoromethoxy)phenyl]sulfonylazetidin-3-yl]methyl]cyclopropan-1-amine (PubChem CID 118290811) has the molecular formula C20H21F3N2O3S and a molecular weight of 426.46 g/mol. Its IUPAC name is 2-phenyl-N-[[1-[4-(trifluoromethoxy)phenyl]sulfonylazetidin-3-yl]methyl]cyclopropan-1-amine.

Molecular Properties

Compound Name2-phenyl-N-[[1-[4-(trifluoromethoxy)phenyl]sulfonylazetidin-3-yl]methyl]cyclopropan-1-amine
PubChem CID118290811
Molecular FormulaC20H21F3N2O3S
Molecular Weight426.46 g/mol
Exact Mass426.12
IUPAC Name2-phenyl-N-[[1-[4-(trifluoromethoxy)phenyl]sulfonylazetidin-3-yl]methyl]cyclopropan-1-amine
SMILESO=S(=O)(c1ccc(OC(F)(F)F)cc1)N1CC(CNC2CC2c2ccccc2)C1
InChIInChI=1S/C20H21F3N2O3S/c21-20(22,23)28-16-6-8-17(9-7-16)29(26,27)25-12-14(13-25)11-24-19-10-18(19)15-4-2-1-3-5-15/h1-9,14,18-19,24H,10-13H2
InChIKeySOZGLNVVHGAPPR-UHFFFAOYSA-N
XLogP3.35
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.46
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-N-[[1-[4-(trifluoromethoxy)phenyl]sulfonylazetidin-3-yl]methyl]cyclopropan-1-amine?
The IUPAC name of 2-phenyl-N-[[1-[4-(trifluoromethoxy)phenyl]sulfonylazetidin-3-yl]methyl]cyclopropan-1-amine (CID 118290811) is 2-phenyl-N-[[1-[4-(trifluoromethoxy)phenyl]sulfonylazetidin-3-yl]methyl]cyclopropan-1-amine.
What is the SMILES notation for 2-phenyl-N-[[1-[4-(trifluoromethoxy)phenyl]sulfonylazetidin-3-yl]methyl]cyclopropan-1-amine?
The canonical SMILES for 2-phenyl-N-[[1-[4-(trifluoromethoxy)phenyl]sulfonylazetidin-3-yl]methyl]cyclopropan-1-amine is O=S(=O)(c1ccc(OC(F)(F)F)cc1)N1CC(CNC2CC2c2ccccc2)C1.
What is the InChIKey of 2-phenyl-N-[[1-[4-(trifluoromethoxy)phenyl]sulfonylazetidin-3-yl]methyl]cyclopropan-1-amine?
The InChIKey is SOZGLNVVHGAPPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N2O3S/c21-20(22,23)28-16-6-8-17(9-7-16)29(26,27)25-12-14(13-25)11-24-19-10-18(19)15-4-2-1-3-5-15/h1-9,14,18-19,24H,10-13H2.
What are the key properties of 2-phenyl-N-[[1-[4-(trifluoromethoxy)phenyl]sulfonylazetidin-3-yl]methyl]cyclopropan-1-amine?
2-phenyl-N-[[1-[4-(trifluoromethoxy)phenyl]sulfonylazetidin-3-yl]methyl]cyclopropan-1-amine has a molecular weight of 426.46 g/mol, XLogP of 3.35, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-N-[[1-[4-(trifluoromethoxy)phenyl]sulfonylazetidin-3-yl]methyl]cyclopropan-1-amine is sourced from PubChem (CID 118290811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).