(1R,2S,3S)-1-(aminomethyl)-2-(4-methylphenyl)-3-methylsulfonylcyclopropan-1-amine

C12H18N2O2S — CID 124858065

IUPAC(1R,2S,3S)-1-(aminomethyl)-2-(4-methylphenyl)-3-methylsulfonylcyclopropan-1-amine
SMILESCc1ccc([C@@H]2[C@H](S(C)(=O)=O)[C@]2(N)CN)cc1
InChIInChI=1S/C12H18N2O2S/c1-8-3-5-9(6-4-8)10-11(17(2,15)16)12(10,14)7-13/h3-6,10-11H,7,13-14H2,1-2H3/t10-,11+,12+/m1/s1
InChIKeyKHRKXHRBEPVVQH-WOPDTQHZSA-N
MW254.36 g/mol
LogP0.16
Rot. Bonds3

About (1R,2S,3S)-1-(aminomethyl)-2-(4-methylphenyl)-3-methylsulfonylcyclopropan-1-amine

(1R,2S,3S)-1-(aminomethyl)-2-(4-methylphenyl)-3-methylsulfonylcyclopropan-1-amine (PubChem CID 124858065) has the molecular formula C12H18N2O2S and a molecular weight of 254.36 g/mol. Its IUPAC name is (1R,2S,3S)-1-(aminomethyl)-2-(4-methylphenyl)-3-methylsulfonylcyclopropan-1-amine.

Molecular Properties

Compound Name(1R,2S,3S)-1-(aminomethyl)-2-(4-methylphenyl)-3-methylsulfonylcyclopropan-1-amine
PubChem CID124858065
Molecular FormulaC12H18N2O2S
Molecular Weight254.36 g/mol
Exact Mass254.11
IUPAC Name(1R,2S,3S)-1-(aminomethyl)-2-(4-methylphenyl)-3-methylsulfonylcyclopropan-1-amine
SMILESCc1ccc([C@@H]2[C@H](S(C)(=O)=O)[C@]2(N)CN)cc1
InChIInChI=1S/C12H18N2O2S/c1-8-3-5-9(6-4-8)10-11(17(2,15)16)12(10,14)7-13/h3-6,10-11H,7,13-14H2,1-2H3/t10-,11+,12+/m1/s1
InChIKeyKHRKXHRBEPVVQH-WOPDTQHZSA-N
XLogP0.16
TPSA86.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.36
LogP ≤ 50.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(1R,2S,3S)-1-(aminomethyl)-2-(4-ethylphenyl)-3-(4-methylphenyl)sulfonylcyclopropan-1-amine
CID 124858485
1-(aminomethyl)-2-(4-ethylphenyl)-3-ethylsulfonylcyclopropan-1-amine
CID 102570743
[(1R,2S,3S)-1-amino-2-(4-ethylphenyl)-3-methylsulfonylcyclopropyl]methanol
CID 124748170
(1R,2S,3R)-1-(hydroxymethyl)-2-(4-methylphenyl)-3-methylsulfonylcyclopropane-1-carboxylic acid
CID 124747749
2-(4-bromophenyl)-1-(ethoxymethyl)-3-methylsulfonylcyclopropan-1-amine
CID 102569606
[(1R,2R,3S)-1-amino-2-(4-chlorophenyl)sulfonyl-3-(4-methylphenyl)cyclopropyl]methanol
CID 124859398
(1R,2R,3S)-1-(aminomethyl)-2-(benzenesulfonyl)-3-(4-methoxyphenyl)cyclopropan-1-amine
CID 124748793
(1R,2R,3R)-1-(aminomethyl)-2-(benzenesulfonyl)-3-(4-fluorophenyl)cyclopropan-1-amine
CID 124745971
1-amino-2-ethylsulfonyl-3-(4-methylphenyl)cyclopropane-1-carboxylic acid
CID 102570565
[(1S,2S,3R)-1-(aminomethyl)-2-(4-chlorophenyl)-3-methylsulfonylcyclopropyl]methanol
CID 124858562
(1S,2R,3R)-1-amino-2-ethylsulfonyl-3-(4-methylphenyl)cyclopropane-1-carboxylic acid
CID 124747172
(1S,2R,3R)-1-amino-2-ethylsulfonyl-3-(4-methylphenyl)cyclopropane-1-carbonitrile
CID 124858260

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S)-1-(aminomethyl)-2-(4-methylphenyl)-3-methylsulfonylcyclopropan-1-amine?
The IUPAC name of (1R,2S,3S)-1-(aminomethyl)-2-(4-methylphenyl)-3-methylsulfonylcyclopropan-1-amine (CID 124858065) is (1R,2S,3S)-1-(aminomethyl)-2-(4-methylphenyl)-3-methylsulfonylcyclopropan-1-amine.
What is the SMILES notation for (1R,2S,3S)-1-(aminomethyl)-2-(4-methylphenyl)-3-methylsulfonylcyclopropan-1-amine?
The canonical SMILES for (1R,2S,3S)-1-(aminomethyl)-2-(4-methylphenyl)-3-methylsulfonylcyclopropan-1-amine is Cc1ccc([C@@H]2[C@H](S(C)(=O)=O)[C@]2(N)CN)cc1.
What is the InChIKey of (1R,2S,3S)-1-(aminomethyl)-2-(4-methylphenyl)-3-methylsulfonylcyclopropan-1-amine?
The InChIKey is KHRKXHRBEPVVQH-WOPDTQHZSA-N. The full InChI is InChI=1S/C12H18N2O2S/c1-8-3-5-9(6-4-8)10-11(17(2,15)16)12(10,14)7-13/h3-6,10-11H,7,13-14H2,1-2H3/t10-,11+,12+/m1/s1.
What are the key properties of (1R,2S,3S)-1-(aminomethyl)-2-(4-methylphenyl)-3-methylsulfonylcyclopropan-1-amine?
(1R,2S,3S)-1-(aminomethyl)-2-(4-methylphenyl)-3-methylsulfonylcyclopropan-1-amine has a molecular weight of 254.36 g/mol, XLogP of 0.16, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S)-1-(aminomethyl)-2-(4-methylphenyl)-3-methylsulfonylcyclopropan-1-amine is sourced from PubChem (CID 124858065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).