N-[(1R,2S)-1-(4-cyclopentylsulfonylphenyl)-3-fluoro-1-methoxypropan-2-yl]methanimine

C16H22FNO3S — CID 146926680

IUPACN-[(1R,2S)-1-(4-cyclopentylsulfonylphenyl)-3-fluoro-1-methoxypropan-2-yl]methanimine
SMILESC=N[C@H](CF)[C@H](OC)c1ccc(S(=O)(=O)C2CCCC2)cc1
InChIInChI=1S/C16H22FNO3S/c1-18-15(11-17)16(21-2)12-7-9-14(10-8-12)22(19,20)13-5-3-4-6-13/h7-10,13,15-16H,1,3-6,11H2,2H3/t15-,16-/m1/s1
InChIKeyAEFCESAYBDOUJJ-HZPDHXFCSA-N
MW327.42 g/mol
LogP3.13
Rot. Bonds7

About N-[(1R,2S)-1-(4-cyclopentylsulfonylphenyl)-3-fluoro-1-methoxypropan-2-yl]methanimine

N-[(1R,2S)-1-(4-cyclopentylsulfonylphenyl)-3-fluoro-1-methoxypropan-2-yl]methanimine (PubChem CID 146926680) has the molecular formula C16H22FNO3S and a molecular weight of 327.42 g/mol. Its IUPAC name is N-[(1R,2S)-1-(4-cyclopentylsulfonylphenyl)-3-fluoro-1-methoxypropan-2-yl]methanimine.

Molecular Properties

Compound NameN-[(1R,2S)-1-(4-cyclopentylsulfonylphenyl)-3-fluoro-1-methoxypropan-2-yl]methanimine
PubChem CID146926680
Molecular FormulaC16H22FNO3S
Molecular Weight327.42 g/mol
Exact Mass327.13
IUPAC NameN-[(1R,2S)-1-(4-cyclopentylsulfonylphenyl)-3-fluoro-1-methoxypropan-2-yl]methanimine
SMILESC=N[C@H](CF)[C@H](OC)c1ccc(S(=O)(=O)C2CCCC2)cc1
InChIInChI=1S/C16H22FNO3S/c1-18-15(11-17)16(21-2)12-7-9-14(10-8-12)22(19,20)13-5-3-4-6-13/h7-10,13,15-16H,1,3-6,11H2,2H3/t15-,16-/m1/s1
InChIKeyAEFCESAYBDOUJJ-HZPDHXFCSA-N
XLogP3.13
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(4R,5R)-5-phenyl-4-(p-tolylsulfonyl)-4,5-dihydrooxazole
CID 15635064
(4R,5S)-2-(dichloromethyl)-4-(fluoromethyl)-5-(4-methylsulfonylphenyl)-4,5-dihydro-1,3-oxazole
CID 134881091
2-(2,6-Difluorophenyl)-4-(4-methylsulfonylphenyl)-4,5-dihydro-1,3-oxazole
CID 76334203
(4S,5R)-4-(Fluoromethyl)-4,5-dihydro-5-[4-(methylsulfonyl)phenyl]-2-phenyl-oxazole-d3
CID 9862454
(4S,5R)-2-(dichloromethyl)-4-(fluoromethyl)-4,5-dihydro-5-[4-(methylsulfonyl)phenyl]-oxazole
CID 10854607
(4S,5R)-4-(Fluoromethyl)-5-[4-(methylthio)phenyl]-2-phenyl-4,5-dihydro-1,3-oxazole
CID 11001103
(4S,5R)-4-(Fluoromethyl)-4,5-dihydro-5-[4-(methylsulfonyl)phenyl]-2-phenyloxazole
CID 11088910
4-(Fluoromethyl)-5-(4-methylsulfanylphenyl)-2-phenyl-4,5-dihydro-1,3-oxazole
CID 14597701
4-(Fluoromethyl)-2-methyl-5-(4-methylsulfanylphenyl)-4,5-dihydro-1,3-oxazole
CID 14597703
4-(Fluoromethyl)-5-(4-methylsulfanylphenyl)-2-(trifluoromethyl)-4,5-dihydro-1,3-oxazole
CID 19012999
[5-(4-Methylsulfonylphenyl)-2-(trifluoromethyl)-4,5-dihydro-1,3-oxazol-4-yl]methyl methanesulfonate
CID 23374801
2-Benzyl-4-(fluoromethyl)-5-(4-methylsulfanylphenyl)-4,5-dihydro-1,3-oxazole
CID 23374804

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-1-(4-cyclopentylsulfonylphenyl)-3-fluoro-1-methoxypropan-2-yl]methanimine?
The IUPAC name of N-[(1R,2S)-1-(4-cyclopentylsulfonylphenyl)-3-fluoro-1-methoxypropan-2-yl]methanimine (CID 146926680) is N-[(1R,2S)-1-(4-cyclopentylsulfonylphenyl)-3-fluoro-1-methoxypropan-2-yl]methanimine.
What is the SMILES notation for N-[(1R,2S)-1-(4-cyclopentylsulfonylphenyl)-3-fluoro-1-methoxypropan-2-yl]methanimine?
The canonical SMILES for N-[(1R,2S)-1-(4-cyclopentylsulfonylphenyl)-3-fluoro-1-methoxypropan-2-yl]methanimine is C=N[C@H](CF)[C@H](OC)c1ccc(S(=O)(=O)C2CCCC2)cc1.
What is the InChIKey of N-[(1R,2S)-1-(4-cyclopentylsulfonylphenyl)-3-fluoro-1-methoxypropan-2-yl]methanimine?
The InChIKey is AEFCESAYBDOUJJ-HZPDHXFCSA-N. The full InChI is InChI=1S/C16H22FNO3S/c1-18-15(11-17)16(21-2)12-7-9-14(10-8-12)22(19,20)13-5-3-4-6-13/h7-10,13,15-16H,1,3-6,11H2,2H3/t15-,16-/m1/s1.
What are the key properties of N-[(1R,2S)-1-(4-cyclopentylsulfonylphenyl)-3-fluoro-1-methoxypropan-2-yl]methanimine?
N-[(1R,2S)-1-(4-cyclopentylsulfonylphenyl)-3-fluoro-1-methoxypropan-2-yl]methanimine has a molecular weight of 327.42 g/mol, XLogP of 3.13, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S)-1-(4-cyclopentylsulfonylphenyl)-3-fluoro-1-methoxypropan-2-yl]methanimine is sourced from PubChem (CID 146926680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).