[(1S,2S,3R)-1-(aminomethyl)-2-(4-chlorophenyl)-3-methylsulfonylcyclopropyl]methanol

C12H16ClNO3S — CID 124858562

IUPAC[(1S,2S,3R)-1-(aminomethyl)-2-(4-chlorophenyl)-3-methylsulfonylcyclopropyl]methanol
SMILESCS(=O)(=O)[C@@H]1[C@@H](c2ccc(Cl)cc2)[C@]1(CN)CO
InChIInChI=1S/C12H16ClNO3S/c1-18(16,17)11-10(12(11,6-14)7-15)8-2-4-9(13)5-3-8/h2-5,10-11,15H,6-7,14H2,1H3/t10-,11-,12+/m1/s1
InChIKeyPQYUHIBDQDXRFX-UTUOFQBUSA-N
MW289.78 g/mol
LogP0.79
Rot. Bonds4

About [(1S,2S,3R)-1-(aminomethyl)-2-(4-chlorophenyl)-3-methylsulfonylcyclopropyl]methanol

[(1S,2S,3R)-1-(aminomethyl)-2-(4-chlorophenyl)-3-methylsulfonylcyclopropyl]methanol (PubChem CID 124858562) has the molecular formula C12H16ClNO3S and a molecular weight of 289.78 g/mol. Its IUPAC name is [(1S,2S,3R)-1-(aminomethyl)-2-(4-chlorophenyl)-3-methylsulfonylcyclopropyl]methanol.

Molecular Properties

Compound Name[(1S,2S,3R)-1-(aminomethyl)-2-(4-chlorophenyl)-3-methylsulfonylcyclopropyl]methanol
PubChem CID124858562
Molecular FormulaC12H16ClNO3S
Molecular Weight289.78 g/mol
Exact Mass289.05
IUPAC Name[(1S,2S,3R)-1-(aminomethyl)-2-(4-chlorophenyl)-3-methylsulfonylcyclopropyl]methanol
SMILESCS(=O)(=O)[C@@H]1[C@@H](c2ccc(Cl)cc2)[C@]1(CN)CO
InChIInChI=1S/C12H16ClNO3S/c1-18(16,17)11-10(12(11,6-14)7-15)8-2-4-9(13)5-3-8/h2-5,10-11,15H,6-7,14H2,1H3/t10-,11-,12+/m1/s1
InChIKeyPQYUHIBDQDXRFX-UTUOFQBUSA-N
XLogP0.79
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.78
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(1S,2S,3R)-1-(aminomethyl)-2-(4-chlorophenyl)-3-ethylsulfonylcyclopropyl]methanol
CID 124748839
[(1R,2R,3S)-1-(aminomethyl)-2-(4-chlorophenyl)sulfonyl-3-(4-methylphenyl)cyclopropyl]methanol
CID 124745800
[(1S,2R,3S)-1-(aminomethyl)-2-(4-chlorophenyl)sulfonyl-3-(4-fluorophenyl)cyclopropyl]methanol
CID 124745376
(1S,2R,3R)-1-(aminomethyl)-2-(4-chlorophenyl)-3-methylsulfonylcyclopropane-1-carboxylic acid
CID 124747283
[1-(aminomethyl)-2-ethylsulfonyl-3-phenylcyclopropyl]methanol
CID 102569104
2-(4-chlorophenyl)-1-(hydroxymethyl)-3-methylsulfonylcyclopropane-1-carboxylic acid
CID 102570160
(1S,2S,3R)-1-amino-2-(4-chlorophenyl)-3-methylsulfonylcyclopropane-1-carboxylic acid
CID 124858206
[(1R,2R,3S)-1-(aminomethyl)-2-(benzenesulfonyl)-3-(4-methoxyphenyl)cyclopropyl]methanol
CID 124746394
[(1R,2R,3S)-2-(benzenesulfonyl)-3-(4-chlorophenyl)-1-(methoxymethyl)cyclopropyl]methanamine
CID 124747710
[(1S,2R,3R)-1-(aminomethyl)-2-(benzenesulfonyl)-3-(4-fluorophenyl)cyclopropyl]methanol
CID 124745293
(1S,2R,3R)-1-(aminomethyl)-2-(4-bromophenyl)-3-methylsulfonylcyclopropane-1-carboxylic acid
CID 124859197
[(1R,2R,3R)-2-(4-chlorophenyl)sulfonyl-1-(methoxymethyl)-3-(4-methylphenyl)cyclopropyl]methanamine
CID 124859006

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3R)-1-(aminomethyl)-2-(4-chlorophenyl)-3-methylsulfonylcyclopropyl]methanol?
The IUPAC name of [(1S,2S,3R)-1-(aminomethyl)-2-(4-chlorophenyl)-3-methylsulfonylcyclopropyl]methanol (CID 124858562) is [(1S,2S,3R)-1-(aminomethyl)-2-(4-chlorophenyl)-3-methylsulfonylcyclopropyl]methanol.
What is the SMILES notation for [(1S,2S,3R)-1-(aminomethyl)-2-(4-chlorophenyl)-3-methylsulfonylcyclopropyl]methanol?
The canonical SMILES for [(1S,2S,3R)-1-(aminomethyl)-2-(4-chlorophenyl)-3-methylsulfonylcyclopropyl]methanol is CS(=O)(=O)[C@@H]1[C@@H](c2ccc(Cl)cc2)[C@]1(CN)CO.
What is the InChIKey of [(1S,2S,3R)-1-(aminomethyl)-2-(4-chlorophenyl)-3-methylsulfonylcyclopropyl]methanol?
The InChIKey is PQYUHIBDQDXRFX-UTUOFQBUSA-N. The full InChI is InChI=1S/C12H16ClNO3S/c1-18(16,17)11-10(12(11,6-14)7-15)8-2-4-9(13)5-3-8/h2-5,10-11,15H,6-7,14H2,1H3/t10-,11-,12+/m1/s1.
What are the key properties of [(1S,2S,3R)-1-(aminomethyl)-2-(4-chlorophenyl)-3-methylsulfonylcyclopropyl]methanol?
[(1S,2S,3R)-1-(aminomethyl)-2-(4-chlorophenyl)-3-methylsulfonylcyclopropyl]methanol has a molecular weight of 289.78 g/mol, XLogP of 0.79, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3R)-1-(aminomethyl)-2-(4-chlorophenyl)-3-methylsulfonylcyclopropyl]methanol is sourced from PubChem (CID 124858562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).