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

C21H23NO3S — CID 124675682

IUPAC(1S,2S,3S)-2-(4-ethylphenyl)-1-(methoxymethyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile
SMILESCCc1ccc([C@@H]2[C@H](S(=O)(=O)c3ccc(C)cc3)[C@@]2(C#N)COC)cc1
InChIInChI=1S/C21H23NO3S/c1-4-16-7-9-17(10-8-16)19-20(21(19,13-22)14-25-3)26(23,24)18-11-5-15(2)6-12-18/h5-12,19-20H,4,14H2,1-3H3/t19-,20+,21+/m1/s1
InChIKeyZXLUHYLSZXMKSA-HKBOAZHASA-N
MW369.49 g/mol
LogP3.65
Rot. Bonds6

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

(1S,2S,3S)-2-(4-ethylphenyl)-1-(methoxymethyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile (PubChem CID 124675682) has the molecular formula C21H23NO3S and a molecular weight of 369.49 g/mol. Its IUPAC name is (1S,2S,3S)-2-(4-ethylphenyl)-1-(methoxymethyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile.

Molecular Properties

Compound Name(1S,2S,3S)-2-(4-ethylphenyl)-1-(methoxymethyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile
PubChem CID124675682
Molecular FormulaC21H23NO3S
Molecular Weight369.49 g/mol
Exact Mass369.14
IUPAC Name(1S,2S,3S)-2-(4-ethylphenyl)-1-(methoxymethyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile
SMILESCCc1ccc([C@@H]2[C@H](S(=O)(=O)c3ccc(C)cc3)[C@@]2(C#N)COC)cc1
InChIInChI=1S/C21H23NO3S/c1-4-16-7-9-17(10-8-16)19-20(21(19,13-22)14-25-3)26(23,24)18-11-5-15(2)6-12-18/h5-12,19-20H,4,14H2,1-3H3/t19-,20+,21+/m1/s1
InChIKeyZXLUHYLSZXMKSA-HKBOAZHASA-N
XLogP3.65
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(methoxymethyl)-2-(4-methylphenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile
CID 102570090
(1R,2S,3R)-1-(ethoxymethyl)-2-(4-ethylphenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile
CID 124857857
2-(4-chlorophenyl)-1-(methoxymethyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile
CID 102570186
(1S,2R,3R)-2-(4-ethylphenyl)-1-(methoxymethyl)-3-methylsulfonylcyclopropane-1-carbonitrile
CID 129412994
(1R,2R,3R)-2-(4-chlorophenyl)-1-(ethoxymethyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile
CID 124748506
2-(4-chlorophenyl)sulfonyl-1-(ethoxymethyl)-3-(4-methylphenyl)cyclopropane-1-carbonitrile
CID 102570369
(1R,2S,3S)-1-amino-2-(4-ethylphenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile
CID 124748209
(1R,2R,3R)-2-(4-chlorophenyl)sulfonyl-1-(methoxymethyl)-3-(4-methoxyphenyl)cyclopropane-1-carbonitrile
CID 124746706
1-(ethoxymethyl)-2-(4-methylphenyl)sulfonyl-3-phenylcyclopropane-1-carbonitrile
CID 102569165
1-(hydroxymethyl)-2-(4-methylphenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile
CID 102570046
(1R,2R,3S)-2-(benzenesulfonyl)-1-(methoxymethyl)-3-(4-methoxyphenyl)cyclopropane-1-carbonitrile
CID 124746400
1-(ethoxymethyl)-2-(3-fluorophenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile
CID 102570416

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S)-2-(4-ethylphenyl)-1-(methoxymethyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile?
The IUPAC name of (1S,2S,3S)-2-(4-ethylphenyl)-1-(methoxymethyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile (CID 124675682) is (1S,2S,3S)-2-(4-ethylphenyl)-1-(methoxymethyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile.
What is the SMILES notation for (1S,2S,3S)-2-(4-ethylphenyl)-1-(methoxymethyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile?
The canonical SMILES for (1S,2S,3S)-2-(4-ethylphenyl)-1-(methoxymethyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile is CCc1ccc([C@@H]2[C@H](S(=O)(=O)c3ccc(C)cc3)[C@@]2(C#N)COC)cc1.
What is the InChIKey of (1S,2S,3S)-2-(4-ethylphenyl)-1-(methoxymethyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile?
The InChIKey is ZXLUHYLSZXMKSA-HKBOAZHASA-N. The full InChI is InChI=1S/C21H23NO3S/c1-4-16-7-9-17(10-8-16)19-20(21(19,13-22)14-25-3)26(23,24)18-11-5-15(2)6-12-18/h5-12,19-20H,4,14H2,1-3H3/t19-,20+,21+/m1/s1.
What are the key properties of (1S,2S,3S)-2-(4-ethylphenyl)-1-(methoxymethyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile?
(1S,2S,3S)-2-(4-ethylphenyl)-1-(methoxymethyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile has a molecular weight of 369.49 g/mol, XLogP of 3.65, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S)-2-(4-ethylphenyl)-1-(methoxymethyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile is sourced from PubChem (CID 124675682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).