(1R,2R,3R)-2-(3-fluorophenyl)-1-(hydroxymethyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile

C18H16FNO3S — CID 124675684

IUPAC(1R,2R,3R)-2-(3-fluorophenyl)-1-(hydroxymethyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile
SMILESCc1ccc(S(=O)(=O)[C@@H]2[C@H](c3cccc(F)c3)[C@@]2(C#N)CO)cc1
InChIInChI=1S/C18H16FNO3S/c1-12-5-7-15(8-6-12)24(22,23)17-16(18(17,10-20)11-21)13-3-2-4-14(19)9-13/h2-9,16-17,21H,11H2,1H3/t16-,17+,18+/m0/s1
InChIKeyHESFGOWNIWIOSN-RCCFBDPRSA-N
MW345.40 g/mol
LogP2.58
Rot. Bonds4

About (1R,2R,3R)-2-(3-fluorophenyl)-1-(hydroxymethyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile

(1R,2R,3R)-2-(3-fluorophenyl)-1-(hydroxymethyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile (PubChem CID 124675684) has the molecular formula C18H16FNO3S and a molecular weight of 345.40 g/mol. Its IUPAC name is (1R,2R,3R)-2-(3-fluorophenyl)-1-(hydroxymethyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile.

Molecular Properties

Compound Name(1R,2R,3R)-2-(3-fluorophenyl)-1-(hydroxymethyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile
PubChem CID124675684
Molecular FormulaC18H16FNO3S
Molecular Weight345.40 g/mol
Exact Mass345.08
IUPAC Name(1R,2R,3R)-2-(3-fluorophenyl)-1-(hydroxymethyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile
SMILESCc1ccc(S(=O)(=O)[C@@H]2[C@H](c3cccc(F)c3)[C@@]2(C#N)CO)cc1
InChIInChI=1S/C18H16FNO3S/c1-12-5-7-15(8-6-12)24(22,23)17-16(18(17,10-20)11-21)13-3-2-4-14(19)9-13/h2-9,16-17,21H,11H2,1H3/t16-,17+,18+/m0/s1
InChIKeyHESFGOWNIWIOSN-RCCFBDPRSA-N
XLogP2.58
TPSA78.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1R,2R,3R)-2-(3-fluorophenyl)-1-(hydroxymethyl)-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

(1S,2R,3R)-2-(benzenesulfonyl)-3-(3-fluorophenyl)-1-(hydroxymethyl)cyclopropane-1-carbonitrile
CID 124858850
1-(ethoxymethyl)-2-(3-fluorophenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile
CID 102570416
1-(hydroxymethyl)-2-(4-methylphenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile
CID 102570046
(1R,2R,3R)-2-(3-fluorophenyl)-1-(hydroxymethyl)-3-methylsulfonylcyclopropane-1-carbonitrile
CID 124675658
(1R,2S,3R)-2-(3-fluorophenyl)-1-formyl-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile
CID 124747386
2-(benzenesulfonyl)-1-(ethoxymethyl)-3-(3-fluorophenyl)cyclopropane-1-carbonitrile
CID 102570415
1-(ethoxymethyl)-2-(4-methylphenyl)sulfonyl-3-phenylcyclopropane-1-carbonitrile
CID 102569165
ethyl (1R,2R,3R)-1-(aminomethyl)-2-(3-fluorophenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate
CID 124746247
1-(methoxymethyl)-2-(4-methylphenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile
CID 102570090
(1R,2R,3S)-1-amino-2-(4-chlorophenyl)sulfonyl-3-(3-fluorophenyl)cyclopropane-1-carbonitrile
CID 124748637
(1R,2S,3R)-1-(hydroxymethyl)-2-methylsulfonyl-3-phenylcyclopropane-1-carbonitrile
CID 129412854
(1S,2S,3R)-2-(4-bromophenyl)-3-(4-chlorophenyl)sulfonyl-1-(hydroxymethyl)cyclopropane-1-carbonitrile
CID 124859095

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R)-2-(3-fluorophenyl)-1-(hydroxymethyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile?
The IUPAC name of (1R,2R,3R)-2-(3-fluorophenyl)-1-(hydroxymethyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile (CID 124675684) is (1R,2R,3R)-2-(3-fluorophenyl)-1-(hydroxymethyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile.
What is the SMILES notation for (1R,2R,3R)-2-(3-fluorophenyl)-1-(hydroxymethyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile?
The canonical SMILES for (1R,2R,3R)-2-(3-fluorophenyl)-1-(hydroxymethyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile is Cc1ccc(S(=O)(=O)[C@@H]2[C@H](c3cccc(F)c3)[C@@]2(C#N)CO)cc1.
What is the InChIKey of (1R,2R,3R)-2-(3-fluorophenyl)-1-(hydroxymethyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile?
The InChIKey is HESFGOWNIWIOSN-RCCFBDPRSA-N. The full InChI is InChI=1S/C18H16FNO3S/c1-12-5-7-15(8-6-12)24(22,23)17-16(18(17,10-20)11-21)13-3-2-4-14(19)9-13/h2-9,16-17,21H,11H2,1H3/t16-,17+,18+/m0/s1.
What are the key properties of (1R,2R,3R)-2-(3-fluorophenyl)-1-(hydroxymethyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile?
(1R,2R,3R)-2-(3-fluorophenyl)-1-(hydroxymethyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile has a molecular weight of 345.40 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R)-2-(3-fluorophenyl)-1-(hydroxymethyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile is sourced from PubChem (CID 124675684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).