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

C18H18N2O2S — CID 124746294

IUPAC(1R,2S,3R)-1-amino-2-(4-methylphenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile
SMILESCc1ccc([C@@H]2[C@@H](S(=O)(=O)c3ccc(C)cc3)[C@]2(N)C#N)cc1
InChIInChI=1S/C18H18N2O2S/c1-12-3-7-14(8-4-12)16-17(18(16,20)11-19)23(21,22)15-9-5-13(2)6-10-15/h3-10,16-17H,20H2,1-2H3/t16-,17-,18+/m1/s1
InChIKeyKZDUVAMHEDGNLN-KURKYZTESA-N
MW326.42 g/mol
LogP2.46
Rot. Bonds3

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

(1R,2S,3R)-1-amino-2-(4-methylphenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile (PubChem CID 124746294) has the molecular formula C18H18N2O2S and a molecular weight of 326.42 g/mol. Its IUPAC name is (1R,2S,3R)-1-amino-2-(4-methylphenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile.

Molecular Properties

Compound Name(1R,2S,3R)-1-amino-2-(4-methylphenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile
PubChem CID124746294
Molecular FormulaC18H18N2O2S
Molecular Weight326.42 g/mol
Exact Mass326.11
IUPAC Name(1R,2S,3R)-1-amino-2-(4-methylphenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile
SMILESCc1ccc([C@@H]2[C@@H](S(=O)(=O)c3ccc(C)cc3)[C@]2(N)C#N)cc1
InChIInChI=1S/C18H18N2O2S/c1-12-3-7-14(8-4-12)16-17(18(16,20)11-19)23(21,22)15-9-5-13(2)6-10-15/h3-10,16-17H,20H2,1-2H3/t16-,17-,18+/m1/s1
InChIKeyKZDUVAMHEDGNLN-KURKYZTESA-N
XLogP2.46
TPSA83.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-amino-2-(4-chlorophenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile
CID 102570302
(1R,2S,3S)-1-amino-2-(4-ethylphenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile
CID 124748209
(1S,2R,3R)-1-amino-2-ethylsulfonyl-3-(4-methylphenyl)cyclopropane-1-carbonitrile
CID 124858260
1-amino-2-(4-chlorophenyl)sulfonyl-3-(4-ethylphenyl)cyclopropane-1-carbonitrile
CID 102570695
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
1-(hydroxymethyl)-2-(4-methylphenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile
CID 102570046
1-(methoxymethyl)-2-(4-methylphenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile
CID 102570090
(1R,2R,3S)-1-amino-2-(4-chlorophenyl)sulfonyl-3-(3-fluorophenyl)cyclopropane-1-carbonitrile
CID 124748637
ethyl (1R,2S,3R)-2-(4-chlorophenyl)-1-cyano-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate
CID 124748065
1-amino-2-methylsulfonyl-3-phenylcyclopropane-1-carbonitrile
CID 102569061
1-amino-2-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile
CID 102568995

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R)-1-amino-2-(4-methylphenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile?
The IUPAC name of (1R,2S,3R)-1-amino-2-(4-methylphenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile (CID 124746294) is (1R,2S,3R)-1-amino-2-(4-methylphenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile.
What is the SMILES notation for (1R,2S,3R)-1-amino-2-(4-methylphenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile?
The canonical SMILES for (1R,2S,3R)-1-amino-2-(4-methylphenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile is Cc1ccc([C@@H]2[C@@H](S(=O)(=O)c3ccc(C)cc3)[C@]2(N)C#N)cc1.
What is the InChIKey of (1R,2S,3R)-1-amino-2-(4-methylphenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile?
The InChIKey is KZDUVAMHEDGNLN-KURKYZTESA-N. The full InChI is InChI=1S/C18H18N2O2S/c1-12-3-7-14(8-4-12)16-17(18(16,20)11-19)23(21,22)15-9-5-13(2)6-10-15/h3-10,16-17H,20H2,1-2H3/t16-,17-,18+/m1/s1.
What are the key properties of (1R,2S,3R)-1-amino-2-(4-methylphenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile?
(1R,2S,3R)-1-amino-2-(4-methylphenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile has a molecular weight of 326.42 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R)-1-amino-2-(4-methylphenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile is sourced from PubChem (CID 124746294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).