(1R,2R,3R)-2-(4-chlorophenyl)sulfonyl-1-(methoxymethyl)-3-(4-methoxyphenyl)cyclopropane-1-carbonitrile

C19H18ClNO4S — CID 124746706

IUPAC(1R,2R,3R)-2-(4-chlorophenyl)sulfonyl-1-(methoxymethyl)-3-(4-methoxyphenyl)cyclopropane-1-carbonitrile
SMILESCOC[C@@]1(C#N)[C@H](S(=O)(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(OC)cc1
InChIInChI=1S/C19H18ClNO4S/c1-24-12-19(11-21)17(13-3-7-15(25-2)8-4-13)18(19)26(22,23)16-9-5-14(20)6-10-16/h3-10,17-18H,12H2,1-2H3/t17-,18+,19+/m0/s1
InChIKeyNJQGPLXKYRZMEI-IPMKNSEASA-N
MW391.88 g/mol
LogP3.44
Rot. Bonds6

About (1R,2R,3R)-2-(4-chlorophenyl)sulfonyl-1-(methoxymethyl)-3-(4-methoxyphenyl)cyclopropane-1-carbonitrile

(1R,2R,3R)-2-(4-chlorophenyl)sulfonyl-1-(methoxymethyl)-3-(4-methoxyphenyl)cyclopropane-1-carbonitrile (PubChem CID 124746706) has the molecular formula C19H18ClNO4S and a molecular weight of 391.88 g/mol. Its IUPAC name is (1R,2R,3R)-2-(4-chlorophenyl)sulfonyl-1-(methoxymethyl)-3-(4-methoxyphenyl)cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name(1R,2R,3R)-2-(4-chlorophenyl)sulfonyl-1-(methoxymethyl)-3-(4-methoxyphenyl)cyclopropane-1-carbonitrile
PubChem CID124746706
Molecular FormulaC19H18ClNO4S
Molecular Weight391.88 g/mol
Exact Mass391.06
IUPAC Name(1R,2R,3R)-2-(4-chlorophenyl)sulfonyl-1-(methoxymethyl)-3-(4-methoxyphenyl)cyclopropane-1-carbonitrile
SMILESCOC[C@@]1(C#N)[C@H](S(=O)(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(OC)cc1
InChIInChI=1S/C19H18ClNO4S/c1-24-12-19(11-21)17(13-3-7-15(25-2)8-4-13)18(19)26(22,23)16-9-5-14(20)6-10-16/h3-10,17-18H,12H2,1-2H3/t17-,18+,19+/m0/s1
InChIKeyNJQGPLXKYRZMEI-IPMKNSEASA-N
XLogP3.44
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.88
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(1R,2R,3S)-2-(benzenesulfonyl)-1-(methoxymethyl)-3-(4-methoxyphenyl)cyclopropane-1-carbonitrile
CID 124746400
2-(4-chlorophenyl)-1-(methoxymethyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile
CID 102570186
1-(methoxymethyl)-2-(4-methylphenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile
CID 102570090
(1R,2R,3R)-2-(4-chlorophenyl)-1-(methoxymethyl)-3-methylsulfonylcyclopropane-1-carbonitrile
CID 124747287
(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
(1S,2S,3S)-2-(4-ethylphenyl)-1-(methoxymethyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile
CID 124675682
2-(4-chlorophenyl)sulfonyl-1-formyl-3-(4-methoxyphenyl)cyclopropane-1-carbonitrile
CID 102569369
(1R,2S,3R)-2-(4-bromophenyl)-3-(4-chlorophenyl)sulfonyl-1-(ethoxymethyl)cyclopropane-1-carbonitrile
CID 124748116
(1S,2S,3R)-2-(4-bromophenyl)-3-(4-chlorophenyl)sulfonyl-1-(hydroxymethyl)cyclopropane-1-carbonitrile
CID 124859095
(1R,2S,3R)-1-(ethoxymethyl)-2-(4-methoxyphenyl)-3-methylsulfonylcyclopropane-1-carbonitrile
CID 124859014
[(1R,2R,3S)-1-amino-2-(4-chlorophenyl)sulfonyl-3-(4-methoxyphenyl)cyclopropyl]methanol
CID 124748757

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R)-2-(4-chlorophenyl)sulfonyl-1-(methoxymethyl)-3-(4-methoxyphenyl)cyclopropane-1-carbonitrile?
The IUPAC name of (1R,2R,3R)-2-(4-chlorophenyl)sulfonyl-1-(methoxymethyl)-3-(4-methoxyphenyl)cyclopropane-1-carbonitrile (CID 124746706) is (1R,2R,3R)-2-(4-chlorophenyl)sulfonyl-1-(methoxymethyl)-3-(4-methoxyphenyl)cyclopropane-1-carbonitrile.
What is the SMILES notation for (1R,2R,3R)-2-(4-chlorophenyl)sulfonyl-1-(methoxymethyl)-3-(4-methoxyphenyl)cyclopropane-1-carbonitrile?
The canonical SMILES for (1R,2R,3R)-2-(4-chlorophenyl)sulfonyl-1-(methoxymethyl)-3-(4-methoxyphenyl)cyclopropane-1-carbonitrile is COC[C@@]1(C#N)[C@H](S(=O)(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(OC)cc1.
What is the InChIKey of (1R,2R,3R)-2-(4-chlorophenyl)sulfonyl-1-(methoxymethyl)-3-(4-methoxyphenyl)cyclopropane-1-carbonitrile?
The InChIKey is NJQGPLXKYRZMEI-IPMKNSEASA-N. The full InChI is InChI=1S/C19H18ClNO4S/c1-24-12-19(11-21)17(13-3-7-15(25-2)8-4-13)18(19)26(22,23)16-9-5-14(20)6-10-16/h3-10,17-18H,12H2,1-2H3/t17-,18+,19+/m0/s1.
What are the key properties of (1R,2R,3R)-2-(4-chlorophenyl)sulfonyl-1-(methoxymethyl)-3-(4-methoxyphenyl)cyclopropane-1-carbonitrile?
(1R,2R,3R)-2-(4-chlorophenyl)sulfonyl-1-(methoxymethyl)-3-(4-methoxyphenyl)cyclopropane-1-carbonitrile has a molecular weight of 391.88 g/mol, XLogP of 3.44, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R)-2-(4-chlorophenyl)sulfonyl-1-(methoxymethyl)-3-(4-methoxyphenyl)cyclopropane-1-carbonitrile is sourced from PubChem (CID 124746706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).