(1R,2S,3S)-1-amino-2-(4-ethylphenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile

C19H20N2O2S — CID 124748209

IUPAC(1R,2S,3S)-1-amino-2-(4-ethylphenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile
SMILESCCc1ccc([C@@H]2[C@H](S(=O)(=O)c3ccc(C)cc3)[C@]2(N)C#N)cc1
InChIInChI=1S/C19H20N2O2S/c1-3-14-6-8-15(9-7-14)17-18(19(17,21)12-20)24(22,23)16-10-4-13(2)5-11-16/h4-11,17-18H,3,21H2,1-2H3/t17-,18+,19+/m1/s1
InChIKeyWJAUWXCKIULOMZ-QYZOEREBSA-N
MW340.45 g/mol
LogP2.72
Rot. Bonds4

About (1R,2S,3S)-1-amino-2-(4-ethylphenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile

(1R,2S,3S)-1-amino-2-(4-ethylphenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile (PubChem CID 124748209) has the molecular formula C19H20N2O2S and a molecular weight of 340.45 g/mol. Its IUPAC name is (1R,2S,3S)-1-amino-2-(4-ethylphenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile.

Molecular Properties

Compound Name(1R,2S,3S)-1-amino-2-(4-ethylphenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile
PubChem CID124748209
Molecular FormulaC19H20N2O2S
Molecular Weight340.45 g/mol
Exact Mass340.12
IUPAC Name(1R,2S,3S)-1-amino-2-(4-ethylphenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile
SMILESCCc1ccc([C@@H]2[C@H](S(=O)(=O)c3ccc(C)cc3)[C@]2(N)C#N)cc1
InChIInChI=1S/C19H20N2O2S/c1-3-14-6-8-15(9-7-14)17-18(19(17,21)12-20)24(22,23)16-10-4-13(2)5-11-16/h4-11,17-18H,3,21H2,1-2H3/t17-,18+,19+/m1/s1
InChIKeyWJAUWXCKIULOMZ-QYZOEREBSA-N
XLogP2.72
TPSA83.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1R,2S,3R)-1-amino-2-(4-methylphenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile
CID 124746294
1-amino-2-(4-chlorophenyl)sulfonyl-3-(4-ethylphenyl)cyclopropane-1-carbonitrile
CID 102570695
1-amino-2-(4-chlorophenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile
CID 102570302
(1S,2R,3R)-1-amino-2-ethylsulfonyl-3-(4-methylphenyl)cyclopropane-1-carbonitrile
CID 124858260
(1R,2S,3S)-1-(aminomethyl)-2-(4-ethylphenyl)-3-(4-methylphenyl)sulfonylcyclopropan-1-amine
CID 124858485
(1S,2S,3S)-2-(4-ethylphenyl)-1-(methoxymethyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile
CID 124675682
(1R,2S,3R)-1-(ethoxymethyl)-2-(4-ethylphenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile
CID 124857857
[2-(4-ethylphenyl)-1-(hydroxymethyl)-3-(4-methylphenyl)sulfonylcyclopropyl]methanol
CID 102570239
(1R,2S,3S)-1-(aminomethyl)-2-(4-ethylphenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylic acid
CID 124747053
(1S,2R,3S)-2-(4-chlorophenyl)sulfonyl-3-(4-ethylphenyl)-1-formylcyclopropane-1-carbonitrile
CID 124857263
2-(4-bromophenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1,1-dicarbonitrile
CID 102569683
(1R,2R,3R)-1-amino-2-(benzenesulfonyl)-3-(4-bromophenyl)cyclopropane-1-carbonitrile
CID 124746081

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S)-1-amino-2-(4-ethylphenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile?
The IUPAC name of (1R,2S,3S)-1-amino-2-(4-ethylphenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile (CID 124748209) is (1R,2S,3S)-1-amino-2-(4-ethylphenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile.
What is the SMILES notation for (1R,2S,3S)-1-amino-2-(4-ethylphenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile?
The canonical SMILES for (1R,2S,3S)-1-amino-2-(4-ethylphenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile is CCc1ccc([C@@H]2[C@H](S(=O)(=O)c3ccc(C)cc3)[C@]2(N)C#N)cc1.
What is the InChIKey of (1R,2S,3S)-1-amino-2-(4-ethylphenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile?
The InChIKey is WJAUWXCKIULOMZ-QYZOEREBSA-N. The full InChI is InChI=1S/C19H20N2O2S/c1-3-14-6-8-15(9-7-14)17-18(19(17,21)12-20)24(22,23)16-10-4-13(2)5-11-16/h4-11,17-18H,3,21H2,1-2H3/t17-,18+,19+/m1/s1.
What are the key properties of (1R,2S,3S)-1-amino-2-(4-ethylphenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile?
(1R,2S,3S)-1-amino-2-(4-ethylphenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile has a molecular weight of 340.45 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S)-1-amino-2-(4-ethylphenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile is sourced from PubChem (CID 124748209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).