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

C13H18ClNO3S — CID 124748839

IUPAC[(1S,2S,3R)-1-(aminomethyl)-2-(4-chlorophenyl)-3-ethylsulfonylcyclopropyl]methanol
SMILESCCS(=O)(=O)[C@@H]1[C@@H](c2ccc(Cl)cc2)[C@]1(CN)CO
InChIInChI=1S/C13H18ClNO3S/c1-2-19(17,18)12-11(13(12,7-15)8-16)9-3-5-10(14)6-4-9/h3-6,11-12,16H,2,7-8,15H2,1H3/t11-,12-,13+/m1/s1
InChIKeyZVOWQZRRRJGKPV-UPJWGTAASA-N
MW303.81 g/mol
LogP1.18
Rot. Bonds5

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

[(1S,2S,3R)-1-(aminomethyl)-2-(4-chlorophenyl)-3-ethylsulfonylcyclopropyl]methanol (PubChem CID 124748839) has the molecular formula C13H18ClNO3S and a molecular weight of 303.81 g/mol. Its IUPAC name is [(1S,2S,3R)-1-(aminomethyl)-2-(4-chlorophenyl)-3-ethylsulfonylcyclopropyl]methanol.

Molecular Properties

Compound Name[(1S,2S,3R)-1-(aminomethyl)-2-(4-chlorophenyl)-3-ethylsulfonylcyclopropyl]methanol
PubChem CID124748839
Molecular FormulaC13H18ClNO3S
Molecular Weight303.81 g/mol
Exact Mass303.07
IUPAC Name[(1S,2S,3R)-1-(aminomethyl)-2-(4-chlorophenyl)-3-ethylsulfonylcyclopropyl]methanol
SMILESCCS(=O)(=O)[C@@H]1[C@@H](c2ccc(Cl)cc2)[C@]1(CN)CO
InChIInChI=1S/C13H18ClNO3S/c1-2-19(17,18)12-11(13(12,7-15)8-16)9-3-5-10(14)6-4-9/h3-6,11-12,16H,2,7-8,15H2,1H3/t11-,12-,13+/m1/s1
InChIKeyZVOWQZRRRJGKPV-UPJWGTAASA-N
XLogP1.18
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.81
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(1S,2S,3R)-1-(aminomethyl)-2-(4-chlorophenyl)-3-methylsulfonylcyclopropyl]methanol
CID 124858562
[1-(aminomethyl)-2-ethylsulfonyl-3-phenylcyclopropyl]methanol
CID 102569104
[(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)-2-(4-bromophenyl)-3-ethylsulfonyl-1-(methoxymethyl)cyclopropyl]methanamine
CID 124858669
[(1R,2R,3S)-1-(aminomethyl)-2-(benzenesulfonyl)-3-(4-methoxyphenyl)cyclopropyl]methanol
CID 124746394
[2-(3-chlorophenyl)-3-ethylsulfonyl-1-(methoxymethyl)cyclopropyl]methanamine
CID 102570390
[(1R,2R,3S)-2-(benzenesulfonyl)-3-(4-chlorophenyl)-1-(methoxymethyl)cyclopropyl]methanamine
CID 124747710
(1S,2R,3R)-2-(4-chlorophenyl)-3-ethylsulfonyl-1-(methoxymethyl)cyclopropan-1-amine
CID 124857943
(1S,2R,3R)-1-(aminomethyl)-2-(4-chlorophenyl)-3-methylsulfonylcyclopropane-1-carboxylic acid
CID 124747283
[(1S,2R,3R)-1-(aminomethyl)-2-(benzenesulfonyl)-3-(4-fluorophenyl)cyclopropyl]methanol
CID 124745293
[2-(3-chlorophenyl)-1-(ethoxymethyl)-3-ethylsulfonylcyclopropyl]methanamine
CID 102570451

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3R)-1-(aminomethyl)-2-(4-chlorophenyl)-3-ethylsulfonylcyclopropyl]methanol?
The IUPAC name of [(1S,2S,3R)-1-(aminomethyl)-2-(4-chlorophenyl)-3-ethylsulfonylcyclopropyl]methanol (CID 124748839) is [(1S,2S,3R)-1-(aminomethyl)-2-(4-chlorophenyl)-3-ethylsulfonylcyclopropyl]methanol.
What is the SMILES notation for [(1S,2S,3R)-1-(aminomethyl)-2-(4-chlorophenyl)-3-ethylsulfonylcyclopropyl]methanol?
The canonical SMILES for [(1S,2S,3R)-1-(aminomethyl)-2-(4-chlorophenyl)-3-ethylsulfonylcyclopropyl]methanol is CCS(=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-ethylsulfonylcyclopropyl]methanol?
The InChIKey is ZVOWQZRRRJGKPV-UPJWGTAASA-N. The full InChI is InChI=1S/C13H18ClNO3S/c1-2-19(17,18)12-11(13(12,7-15)8-16)9-3-5-10(14)6-4-9/h3-6,11-12,16H,2,7-8,15H2,1H3/t11-,12-,13+/m1/s1.
What are the key properties of [(1S,2S,3R)-1-(aminomethyl)-2-(4-chlorophenyl)-3-ethylsulfonylcyclopropyl]methanol?
[(1S,2S,3R)-1-(aminomethyl)-2-(4-chlorophenyl)-3-ethylsulfonylcyclopropyl]methanol has a molecular weight of 303.81 g/mol, XLogP of 1.18, 5 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-ethylsulfonylcyclopropyl]methanol is sourced from PubChem (CID 124748839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).