2-(4-chlorophenyl)-1-(methoxymethyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile

C19H18ClNO3S — CID 102570186

IUPAC2-(4-chlorophenyl)-1-(methoxymethyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile
SMILESCOCC1(C#N)C(c2ccc(Cl)cc2)C1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H18ClNO3S/c1-13-3-9-16(10-4-13)25(22,23)18-17(19(18,11-21)12-24-2)14-5-7-15(20)8-6-14/h3-10,17-18H,12H2,1-2H3
InChIKeyLTJKCXNQXUJMGF-UHFFFAOYSA-N
MW375.88 g/mol
LogP3.74
Rot. Bonds5

About 2-(4-chlorophenyl)-1-(methoxymethyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile

2-(4-chlorophenyl)-1-(methoxymethyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile (PubChem CID 102570186) has the molecular formula C19H18ClNO3S and a molecular weight of 375.88 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-1-(methoxymethyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile.

Molecular Properties

Compound Name2-(4-chlorophenyl)-1-(methoxymethyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile
PubChem CID102570186
Molecular FormulaC19H18ClNO3S
Molecular Weight375.88 g/mol
Exact Mass375.07
IUPAC Name2-(4-chlorophenyl)-1-(methoxymethyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile
SMILESCOCC1(C#N)C(c2ccc(Cl)cc2)C1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H18ClNO3S/c1-13-3-9-16(10-4-13)25(22,23)18-17(19(18,11-21)12-24-2)14-5-7-15(20)8-6-14/h3-10,17-18H,12H2,1-2H3
InChIKeyLTJKCXNQXUJMGF-UHFFFAOYSA-N
XLogP3.74
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.88
LogP ≤ 53.74
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,2R,3R)-2-(4-chlorophenyl)sulfonyl-1-(methoxymethyl)-3-(4-methoxyphenyl)cyclopropane-1-carbonitrile
CID 124746706
(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
(1R,2R,3R)-2-(4-chlorophenyl)-1-(methoxymethyl)-3-methylsulfonylcyclopropane-1-carbonitrile
CID 124747287
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
(1R,2S,3R)-2-(4-bromophenyl)-3-(4-chlorophenyl)sulfonyl-1-(ethoxymethyl)cyclopropane-1-carbonitrile
CID 124748116
(1R,2S,3R)-1-(ethoxymethyl)-2-(4-ethylphenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile
CID 124857857
1-(ethoxymethyl)-2-(4-methylphenyl)sulfonyl-3-phenylcyclopropane-1-carbonitrile
CID 102569165
[(1R,2R,3R)-2-(4-chlorophenyl)sulfonyl-1-(methoxymethyl)-3-(4-methylphenyl)cyclopropyl]methanamine
CID 124859006

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-1-(methoxymethyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile?
The IUPAC name of 2-(4-chlorophenyl)-1-(methoxymethyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile (CID 102570186) is 2-(4-chlorophenyl)-1-(methoxymethyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile.
What is the SMILES notation for 2-(4-chlorophenyl)-1-(methoxymethyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile?
The canonical SMILES for 2-(4-chlorophenyl)-1-(methoxymethyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile is COCC1(C#N)C(c2ccc(Cl)cc2)C1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-1-(methoxymethyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile?
The InChIKey is LTJKCXNQXUJMGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClNO3S/c1-13-3-9-16(10-4-13)25(22,23)18-17(19(18,11-21)12-24-2)14-5-7-15(20)8-6-14/h3-10,17-18H,12H2,1-2H3.
What are the key properties of 2-(4-chlorophenyl)-1-(methoxymethyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile?
2-(4-chlorophenyl)-1-(methoxymethyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile has a molecular weight of 375.88 g/mol, XLogP of 3.74, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-1-(methoxymethyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile is sourced from PubChem (CID 102570186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).