[(1S,2R,3R)-1-(aminomethyl)-2-(benzenesulfonyl)-3-(4-fluorophenyl)cyclopropyl]methanol

C17H18FNO3S — CID 124745293

IUPAC[(1S,2R,3R)-1-(aminomethyl)-2-(benzenesulfonyl)-3-(4-fluorophenyl)cyclopropyl]methanol
SMILESNC[C@@]1(CO)[C@H](S(=O)(=O)c2ccccc2)[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C17H18FNO3S/c18-13-8-6-12(7-9-13)15-16(17(15,10-19)11-20)23(21,22)14-4-2-1-3-5-14/h1-9,15-16,20H,10-11,19H2/t15-,16+,17-/m0/s1
InChIKeyFFTOTBKRELNJLK-BBWFWOEESA-N
MW335.40 g/mol
LogP1.70
Rot. Bonds5

About [(1S,2R,3R)-1-(aminomethyl)-2-(benzenesulfonyl)-3-(4-fluorophenyl)cyclopropyl]methanol

[(1S,2R,3R)-1-(aminomethyl)-2-(benzenesulfonyl)-3-(4-fluorophenyl)cyclopropyl]methanol (PubChem CID 124745293) has the molecular formula C17H18FNO3S and a molecular weight of 335.40 g/mol. Its IUPAC name is [(1S,2R,3R)-1-(aminomethyl)-2-(benzenesulfonyl)-3-(4-fluorophenyl)cyclopropyl]methanol.

Molecular Properties

Compound Name[(1S,2R,3R)-1-(aminomethyl)-2-(benzenesulfonyl)-3-(4-fluorophenyl)cyclopropyl]methanol
PubChem CID124745293
Molecular FormulaC17H18FNO3S
Molecular Weight335.40 g/mol
Exact Mass335.10
IUPAC Name[(1S,2R,3R)-1-(aminomethyl)-2-(benzenesulfonyl)-3-(4-fluorophenyl)cyclopropyl]methanol
SMILESNC[C@@]1(CO)[C@H](S(=O)(=O)c2ccccc2)[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C17H18FNO3S/c18-13-8-6-12(7-9-13)15-16(17(15,10-19)11-20)23(21,22)14-4-2-1-3-5-14/h1-9,15-16,20H,10-11,19H2/t15-,16+,17-/m0/s1
InChIKeyFFTOTBKRELNJLK-BBWFWOEESA-N
XLogP1.70
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(1S,2R,3S)-1-(aminomethyl)-2-(4-chlorophenyl)sulfonyl-3-(4-fluorophenyl)cyclopropyl]methanol
CID 124745376
[(1R,2R,3S)-1-(aminomethyl)-2-(benzenesulfonyl)-3-(4-methoxyphenyl)cyclopropyl]methanol
CID 124746394
[(1R,2R,3R)-2-(benzenesulfonyl)-1-(ethoxymethyl)-3-(4-fluorophenyl)cyclopropyl]methanamine
CID 124858481
(1R,2R,3R)-1-(aminomethyl)-2-(benzenesulfonyl)-3-(4-fluorophenyl)cyclopropan-1-amine
CID 124745971
[(1R,2R,3S)-1-(aminomethyl)-2-(4-chlorophenyl)sulfonyl-3-(4-methylphenyl)cyclopropyl]methanol
CID 124745800
[1-(aminomethyl)-2-ethylsulfonyl-3-phenylcyclopropyl]methanol
CID 102569104
[(1R,2R,3S)-2-(benzenesulfonyl)-3-(4-chlorophenyl)-1-(methoxymethyl)cyclopropyl]methanamine
CID 124747710
[(1R,2R,3S)-2-(4-chlorophenyl)sulfonyl-1-(ethoxymethyl)-3-(4-fluorophenyl)cyclopropyl]methanamine
CID 124747844
[(1R,2R,3R)-1-(ethoxymethyl)-2-(4-fluorophenyl)-3-(4-methylphenyl)sulfonylcyclopropyl]methanamine
CID 124745789
[(1R,2R,3S)-2-(benzenesulfonyl)-3-(4-ethylphenyl)-1-(methoxymethyl)cyclopropyl]methanamine
CID 124746001
[2-(benzenesulfonyl)-1-(ethoxymethyl)-3-(4-methylphenyl)cyclopropyl]methanamine
CID 102570383
1-(aminomethyl)-2-(4-chlorophenyl)sulfonyl-3-(4-fluorophenyl)cyclopropane-1-carboxylic acid
CID 102570988

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3R)-1-(aminomethyl)-2-(benzenesulfonyl)-3-(4-fluorophenyl)cyclopropyl]methanol?
The IUPAC name of [(1S,2R,3R)-1-(aminomethyl)-2-(benzenesulfonyl)-3-(4-fluorophenyl)cyclopropyl]methanol (CID 124745293) is [(1S,2R,3R)-1-(aminomethyl)-2-(benzenesulfonyl)-3-(4-fluorophenyl)cyclopropyl]methanol.
What is the SMILES notation for [(1S,2R,3R)-1-(aminomethyl)-2-(benzenesulfonyl)-3-(4-fluorophenyl)cyclopropyl]methanol?
The canonical SMILES for [(1S,2R,3R)-1-(aminomethyl)-2-(benzenesulfonyl)-3-(4-fluorophenyl)cyclopropyl]methanol is NC[C@@]1(CO)[C@H](S(=O)(=O)c2ccccc2)[C@@H]1c1ccc(F)cc1.
What is the InChIKey of [(1S,2R,3R)-1-(aminomethyl)-2-(benzenesulfonyl)-3-(4-fluorophenyl)cyclopropyl]methanol?
The InChIKey is FFTOTBKRELNJLK-BBWFWOEESA-N. The full InChI is InChI=1S/C17H18FNO3S/c18-13-8-6-12(7-9-13)15-16(17(15,10-19)11-20)23(21,22)14-4-2-1-3-5-14/h1-9,15-16,20H,10-11,19H2/t15-,16+,17-/m0/s1.
What are the key properties of [(1S,2R,3R)-1-(aminomethyl)-2-(benzenesulfonyl)-3-(4-fluorophenyl)cyclopropyl]methanol?
[(1S,2R,3R)-1-(aminomethyl)-2-(benzenesulfonyl)-3-(4-fluorophenyl)cyclopropyl]methanol has a molecular weight of 335.40 g/mol, XLogP of 1.70, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3R)-1-(aminomethyl)-2-(benzenesulfonyl)-3-(4-fluorophenyl)cyclopropyl]methanol is sourced from PubChem (CID 124745293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).