(1R,2R,3S)-2-(benzenesulfonyl)-1-(methoxymethyl)-3-(4-methoxyphenyl)cyclopropane-1-carbonitrile

C19H19NO4S — CID 124746400

IUPAC(1R,2R,3S)-2-(benzenesulfonyl)-1-(methoxymethyl)-3-(4-methoxyphenyl)cyclopropane-1-carbonitrile
SMILESCOC[C@]1(C#N)[C@H](c2ccc(OC)cc2)[C@H]1S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H19NO4S/c1-23-13-19(12-20)17(14-8-10-15(24-2)11-9-14)18(19)25(21,22)16-6-4-3-5-7-16/h3-11,17-18H,13H2,1-2H3/t17-,18-,19-/m1/s1
InChIKeyLHANWPREMRHUET-GUDVDZBRSA-N
MW357.43 g/mol
LogP2.79
Rot. Bonds6

About (1R,2R,3S)-2-(benzenesulfonyl)-1-(methoxymethyl)-3-(4-methoxyphenyl)cyclopropane-1-carbonitrile

(1R,2R,3S)-2-(benzenesulfonyl)-1-(methoxymethyl)-3-(4-methoxyphenyl)cyclopropane-1-carbonitrile (PubChem CID 124746400) has the molecular formula C19H19NO4S and a molecular weight of 357.43 g/mol. Its IUPAC name is (1R,2R,3S)-2-(benzenesulfonyl)-1-(methoxymethyl)-3-(4-methoxyphenyl)cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name(1R,2R,3S)-2-(benzenesulfonyl)-1-(methoxymethyl)-3-(4-methoxyphenyl)cyclopropane-1-carbonitrile
PubChem CID124746400
Molecular FormulaC19H19NO4S
Molecular Weight357.43 g/mol
Exact Mass357.10
IUPAC Name(1R,2R,3S)-2-(benzenesulfonyl)-1-(methoxymethyl)-3-(4-methoxyphenyl)cyclopropane-1-carbonitrile
SMILESCOC[C@]1(C#N)[C@H](c2ccc(OC)cc2)[C@H]1S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H19NO4S/c1-23-13-19(12-20)17(14-8-10-15(24-2)11-9-14)18(19)25(21,22)16-6-4-3-5-7-16/h3-11,17-18H,13H2,1-2H3/t17-,18-,19-/m1/s1
InChIKeyLHANWPREMRHUET-GUDVDZBRSA-N
XLogP2.79
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.43
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(1R,2R,3R)-2-(4-chlorophenyl)sulfonyl-1-(methoxymethyl)-3-(4-methoxyphenyl)cyclopropane-1-carbonitrile
CID 124746706
1-(methoxymethyl)-2-(4-methylphenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile
CID 102570090
2-(4-chlorophenyl)-1-(methoxymethyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile
CID 102570186
(1R,2R,3S)-1-(methoxymethyl)-2-methylsulfonyl-3-phenylcyclopropane-1-carbonitrile
CID 124857450
(1R,2S,3S)-2-ethylsulfonyl-1-(methoxymethyl)-3-phenylcyclopropane-1-carbonitrile
CID 129412859
(1S,2S,3S)-2-(4-ethylphenyl)-1-(methoxymethyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile
CID 124675682
(1R,2S,3R)-1-(ethoxymethyl)-2-(4-methoxyphenyl)-3-methylsulfonylcyclopropane-1-carbonitrile
CID 124859014
1-(ethoxymethyl)-2-(4-methylphenyl)sulfonyl-3-phenylcyclopropane-1-carbonitrile
CID 102569165
[1-amino-2-(benzenesulfonyl)-3-(4-methoxyphenyl)cyclopropyl]methanol
CID 102569320
[(1R,2R,3S)-1-amino-2-(benzenesulfonyl)-3-(4-methoxyphenyl)cyclopropyl]methanol
CID 124857146
(1R,2R,3S)-1-(aminomethyl)-2-(benzenesulfonyl)-3-(4-methoxyphenyl)cyclopropan-1-amine
CID 124748793
(1R,2R,3R)-2-(4-chlorophenyl)-1-(methoxymethyl)-3-methylsulfonylcyclopropane-1-carbonitrile
CID 124747287

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S)-2-(benzenesulfonyl)-1-(methoxymethyl)-3-(4-methoxyphenyl)cyclopropane-1-carbonitrile?
The IUPAC name of (1R,2R,3S)-2-(benzenesulfonyl)-1-(methoxymethyl)-3-(4-methoxyphenyl)cyclopropane-1-carbonitrile (CID 124746400) is (1R,2R,3S)-2-(benzenesulfonyl)-1-(methoxymethyl)-3-(4-methoxyphenyl)cyclopropane-1-carbonitrile.
What is the SMILES notation for (1R,2R,3S)-2-(benzenesulfonyl)-1-(methoxymethyl)-3-(4-methoxyphenyl)cyclopropane-1-carbonitrile?
The canonical SMILES for (1R,2R,3S)-2-(benzenesulfonyl)-1-(methoxymethyl)-3-(4-methoxyphenyl)cyclopropane-1-carbonitrile is COC[C@]1(C#N)[C@H](c2ccc(OC)cc2)[C@H]1S(=O)(=O)c1ccccc1.
What is the InChIKey of (1R,2R,3S)-2-(benzenesulfonyl)-1-(methoxymethyl)-3-(4-methoxyphenyl)cyclopropane-1-carbonitrile?
The InChIKey is LHANWPREMRHUET-GUDVDZBRSA-N. The full InChI is InChI=1S/C19H19NO4S/c1-23-13-19(12-20)17(14-8-10-15(24-2)11-9-14)18(19)25(21,22)16-6-4-3-5-7-16/h3-11,17-18H,13H2,1-2H3/t17-,18-,19-/m1/s1.
What are the key properties of (1R,2R,3S)-2-(benzenesulfonyl)-1-(methoxymethyl)-3-(4-methoxyphenyl)cyclopropane-1-carbonitrile?
(1R,2R,3S)-2-(benzenesulfonyl)-1-(methoxymethyl)-3-(4-methoxyphenyl)cyclopropane-1-carbonitrile has a molecular weight of 357.43 g/mol, XLogP of 2.79, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S)-2-(benzenesulfonyl)-1-(methoxymethyl)-3-(4-methoxyphenyl)cyclopropane-1-carbonitrile is sourced from PubChem (CID 124746400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).