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

C20H21F3N2O3S — CID 142796806

IUPAC2-phenyl-1-[[1-[4-(trifluoromethoxy)phenyl]sulfonylazetidin-3-yl]methyl]cyclopropan-1-amine
SMILESNC1(CC2CN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)C2)CC1c1ccccc1
InChIInChI=1S/C20H21F3N2O3S/c21-20(22,23)28-16-6-8-17(9-7-16)29(26,27)25-12-14(13-25)10-19(24)11-18(19)15-4-2-1-3-5-15/h1-9,14,18H,10-13,24H2
InChIKeyCLJSDPGNSOXNDV-UHFFFAOYSA-N
MW426.46 g/mol
LogP3.48
Rot. Bonds6

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

2-phenyl-1-[[1-[4-(trifluoromethoxy)phenyl]sulfonylazetidin-3-yl]methyl]cyclopropan-1-amine (PubChem CID 142796806) has the molecular formula C20H21F3N2O3S and a molecular weight of 426.46 g/mol. Its IUPAC name is 2-phenyl-1-[[1-[4-(trifluoromethoxy)phenyl]sulfonylazetidin-3-yl]methyl]cyclopropan-1-amine.

Molecular Properties

Compound Name2-phenyl-1-[[1-[4-(trifluoromethoxy)phenyl]sulfonylazetidin-3-yl]methyl]cyclopropan-1-amine
PubChem CID142796806
Molecular FormulaC20H21F3N2O3S
Molecular Weight426.46 g/mol
Exact Mass426.12
IUPAC Name2-phenyl-1-[[1-[4-(trifluoromethoxy)phenyl]sulfonylazetidin-3-yl]methyl]cyclopropan-1-amine
SMILESNC1(CC2CN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)C2)CC1c1ccccc1
InChIInChI=1S/C20H21F3N2O3S/c21-20(22,23)28-16-6-8-17(9-7-16)29(26,27)25-12-14(13-25)10-19(24)11-18(19)15-4-2-1-3-5-15/h1-9,14,18H,10-13,24H2
InChIKeyCLJSDPGNSOXNDV-UHFFFAOYSA-N
XLogP3.48
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.46
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]methanol
CID 62373102
trans-(1R,2R)-1-ethyl-2-[4-(trifluoromethoxy)phenyl]cyclopropan-1-amine;hydrochloride
CID 118483897
1-ethyl-2-[4-(trifluoromethoxy)phenyl]cyclopropan-1-amine;hydrochloride
CID 118483898
N-[[1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]methyl]ethenesulfonamide
CID 146210433
1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-4-ium
CID 2079401
[4-(2-chlorophenyl)piperazin-1-yl]-[(3S,4R)-4-phenyl-1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]methanone
CID 59666066
(3S,4R)-4-hydroxy-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidine-3-carboxylic acid
CID 135089574
N-pyrrolidin-1-yl-2-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-3-yl]acetamide
CID 24958593
N-[2-oxo-2-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]ethyl]benzamide
CID 24544072
2,2-difluoro-6-[4-(trifluoromethoxy)phenyl]sulfonyl-6-azaspiro[2.5]octane
CID 131703378
4-phenyl-1-[(3R)-1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]triazole
CID 99987096
(3S,3aS,6aS)-3-(cyclopropylmethoxy)-1-methyl-5-[4-(trifluoromethoxy)phenyl]sulfonyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one
CID 146119918

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-1-[[1-[4-(trifluoromethoxy)phenyl]sulfonylazetidin-3-yl]methyl]cyclopropan-1-amine?
The IUPAC name of 2-phenyl-1-[[1-[4-(trifluoromethoxy)phenyl]sulfonylazetidin-3-yl]methyl]cyclopropan-1-amine (CID 142796806) is 2-phenyl-1-[[1-[4-(trifluoromethoxy)phenyl]sulfonylazetidin-3-yl]methyl]cyclopropan-1-amine.
What is the SMILES notation for 2-phenyl-1-[[1-[4-(trifluoromethoxy)phenyl]sulfonylazetidin-3-yl]methyl]cyclopropan-1-amine?
The canonical SMILES for 2-phenyl-1-[[1-[4-(trifluoromethoxy)phenyl]sulfonylazetidin-3-yl]methyl]cyclopropan-1-amine is NC1(CC2CN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)C2)CC1c1ccccc1.
What is the InChIKey of 2-phenyl-1-[[1-[4-(trifluoromethoxy)phenyl]sulfonylazetidin-3-yl]methyl]cyclopropan-1-amine?
The InChIKey is CLJSDPGNSOXNDV-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)10-19(24)11-18(19)15-4-2-1-3-5-15/h1-9,14,18H,10-13,24H2.
What are the key properties of 2-phenyl-1-[[1-[4-(trifluoromethoxy)phenyl]sulfonylazetidin-3-yl]methyl]cyclopropan-1-amine?
2-phenyl-1-[[1-[4-(trifluoromethoxy)phenyl]sulfonylazetidin-3-yl]methyl]cyclopropan-1-amine has a molecular weight of 426.46 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-1-[[1-[4-(trifluoromethoxy)phenyl]sulfonylazetidin-3-yl]methyl]cyclopropan-1-amine is sourced from PubChem (CID 142796806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).