(1R,2R,3R)-2-(4-chlorophenyl)-1-(ethoxymethyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile

C20H20ClNO3S — CID 124748506

IUPAC(1R,2R,3R)-2-(4-chlorophenyl)-1-(ethoxymethyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile
SMILESCCOC[C@@]1(C#N)[C@H](S(=O)(=O)c2ccc(C)cc2)[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C20H20ClNO3S/c1-3-25-13-20(12-22)18(15-6-8-16(21)9-7-15)19(20)26(23,24)17-10-4-14(2)5-11-17/h4-11,18-19H,3,13H2,1-2H3/t18-,19+,20+/m0/s1
InChIKeyXYYYKHYBICHIBT-XUVXKRRUSA-N
MW389.90 g/mol
LogP4.13
Rot. Bonds6

About (1R,2R,3R)-2-(4-chlorophenyl)-1-(ethoxymethyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile

(1R,2R,3R)-2-(4-chlorophenyl)-1-(ethoxymethyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile (PubChem CID 124748506) has the molecular formula C20H20ClNO3S and a molecular weight of 389.90 g/mol. Its IUPAC name is (1R,2R,3R)-2-(4-chlorophenyl)-1-(ethoxymethyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile.

Molecular Properties

Compound Name(1R,2R,3R)-2-(4-chlorophenyl)-1-(ethoxymethyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile
PubChem CID124748506
Molecular FormulaC20H20ClNO3S
Molecular Weight389.90 g/mol
Exact Mass389.09
IUPAC Name(1R,2R,3R)-2-(4-chlorophenyl)-1-(ethoxymethyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile
SMILESCCOC[C@@]1(C#N)[C@H](S(=O)(=O)c2ccc(C)cc2)[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C20H20ClNO3S/c1-3-25-13-20(12-22)18(15-6-8-16(21)9-7-15)19(20)26(23,24)17-10-4-14(2)5-11-17/h4-11,18-19H,3,13H2,1-2H3/t18-,19+,20+/m0/s1
InChIKeyXYYYKHYBICHIBT-XUVXKRRUSA-N
XLogP4.13
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.90
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1R,2R,3R)-2-(4-chlorophenyl)-1-(ethoxymethyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-chlorophenyl)sulfonyl-1-(ethoxymethyl)-3-(4-methylphenyl)cyclopropane-1-carbonitrile
CID 102570369
(1R,2S,3R)-1-(ethoxymethyl)-2-(4-ethylphenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile
CID 124857857
(1R,2S,3R)-2-(4-bromophenyl)-3-(4-chlorophenyl)sulfonyl-1-(ethoxymethyl)cyclopropane-1-carbonitrile
CID 124748116
1-(ethoxymethyl)-2-(4-methylphenyl)sulfonyl-3-phenylcyclopropane-1-carbonitrile
CID 102569165
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
2-(4-chlorophenyl)-1-(ethoxymethyl)-3-ethylsulfonylcyclopropane-1-carbonitrile
CID 102570181
1-(ethoxymethyl)-2-(3-fluorophenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile
CID 102570416
2-(4-chlorophenyl)sulfonyl-1-(ethoxymethyl)-3-(4-methylphenyl)cyclopropan-1-amine
CID 102570831
(1R,2R,3R)-2-(4-chlorophenyl)sulfonyl-1-(ethoxymethyl)-3-(4-methylphenyl)cyclopropan-1-amine
CID 124857341
(1S,2S,3S)-2-(4-ethylphenyl)-1-(methoxymethyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile
CID 124675682
(1R,2R,3R)-2-(4-chlorophenyl)sulfonyl-1-(methoxymethyl)-3-(4-methoxyphenyl)cyclopropane-1-carbonitrile
CID 124746706

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R)-2-(4-chlorophenyl)-1-(ethoxymethyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile?
The IUPAC name of (1R,2R,3R)-2-(4-chlorophenyl)-1-(ethoxymethyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile (CID 124748506) is (1R,2R,3R)-2-(4-chlorophenyl)-1-(ethoxymethyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile.
What is the SMILES notation for (1R,2R,3R)-2-(4-chlorophenyl)-1-(ethoxymethyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile?
The canonical SMILES for (1R,2R,3R)-2-(4-chlorophenyl)-1-(ethoxymethyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile is CCOC[C@@]1(C#N)[C@H](S(=O)(=O)c2ccc(C)cc2)[C@@H]1c1ccc(Cl)cc1.
What is the InChIKey of (1R,2R,3R)-2-(4-chlorophenyl)-1-(ethoxymethyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile?
The InChIKey is XYYYKHYBICHIBT-XUVXKRRUSA-N. The full InChI is InChI=1S/C20H20ClNO3S/c1-3-25-13-20(12-22)18(15-6-8-16(21)9-7-15)19(20)26(23,24)17-10-4-14(2)5-11-17/h4-11,18-19H,3,13H2,1-2H3/t18-,19+,20+/m0/s1.
What are the key properties of (1R,2R,3R)-2-(4-chlorophenyl)-1-(ethoxymethyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile?
(1R,2R,3R)-2-(4-chlorophenyl)-1-(ethoxymethyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile has a molecular weight of 389.90 g/mol, XLogP of 4.13, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R)-2-(4-chlorophenyl)-1-(ethoxymethyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile is sourced from PubChem (CID 124748506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).