(1S,2R,3R)-2-(benzenesulfonyl)-3-(3-fluorophenyl)-1-(hydroxymethyl)cyclopropane-1-carbonitrile

C17H14FNO3S — CID 124858850

IUPAC(1S,2R,3R)-2-(benzenesulfonyl)-3-(3-fluorophenyl)-1-(hydroxymethyl)cyclopropane-1-carbonitrile
SMILESN#C[C@@]1(CO)[C@H](S(=O)(=O)c2ccccc2)[C@@H]1c1cccc(F)c1
InChIInChI=1S/C17H14FNO3S/c18-13-6-4-5-12(9-13)15-16(17(15,10-19)11-20)23(21,22)14-7-2-1-3-8-14/h1-9,15-16,20H,11H2/t15-,16+,17-/m0/s1
InChIKeySGISAVLCPCVIGQ-BBWFWOEESA-N
MW331.37 g/mol
LogP2.27
Rot. Bonds4

About (1S,2R,3R)-2-(benzenesulfonyl)-3-(3-fluorophenyl)-1-(hydroxymethyl)cyclopropane-1-carbonitrile

(1S,2R,3R)-2-(benzenesulfonyl)-3-(3-fluorophenyl)-1-(hydroxymethyl)cyclopropane-1-carbonitrile (PubChem CID 124858850) has the molecular formula C17H14FNO3S and a molecular weight of 331.37 g/mol. Its IUPAC name is (1S,2R,3R)-2-(benzenesulfonyl)-3-(3-fluorophenyl)-1-(hydroxymethyl)cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name(1S,2R,3R)-2-(benzenesulfonyl)-3-(3-fluorophenyl)-1-(hydroxymethyl)cyclopropane-1-carbonitrile
PubChem CID124858850
Molecular FormulaC17H14FNO3S
Molecular Weight331.37 g/mol
Exact Mass331.07
IUPAC Name(1S,2R,3R)-2-(benzenesulfonyl)-3-(3-fluorophenyl)-1-(hydroxymethyl)cyclopropane-1-carbonitrile
SMILESN#C[C@@]1(CO)[C@H](S(=O)(=O)c2ccccc2)[C@@H]1c1cccc(F)c1
InChIInChI=1S/C17H14FNO3S/c18-13-6-4-5-12(9-13)15-16(17(15,10-19)11-20)23(21,22)14-7-2-1-3-8-14/h1-9,15-16,20H,11H2/t15-,16+,17-/m0/s1
InChIKeySGISAVLCPCVIGQ-BBWFWOEESA-N
XLogP2.27
TPSA78.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1R,2R,3R)-2-(3-fluorophenyl)-1-(hydroxymethyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile
CID 124675684
(1R,2R,3R)-2-(3-fluorophenyl)-1-(hydroxymethyl)-3-methylsulfonylcyclopropane-1-carbonitrile
CID 124675658
2-(benzenesulfonyl)-1-(ethoxymethyl)-3-(3-fluorophenyl)cyclopropane-1-carbonitrile
CID 102570415
1-(ethoxymethyl)-2-(3-fluorophenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile
CID 102570416
1-(aminomethyl)-2-(benzenesulfonyl)-3-(3-fluorophenyl)cyclopropane-1-carboxylic acid
CID 102570888
1-(hydroxymethyl)-2-(4-methylphenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile
CID 102570046
(1R,2S,3R)-1-(hydroxymethyl)-2-methylsulfonyl-3-phenylcyclopropane-1-carbonitrile
CID 129412854
(1R,2S,3R)-2-(3-fluorophenyl)-1-formyl-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile
CID 124747386
(1R,2R,3S)-1-amino-2-(4-chlorophenyl)sulfonyl-3-(3-fluorophenyl)cyclopropane-1-carbonitrile
CID 124748637
(1S,2S,3R)-2-(4-bromophenyl)-3-(4-chlorophenyl)sulfonyl-1-(hydroxymethyl)cyclopropane-1-carbonitrile
CID 124859095
(1R,2R,3S)-2-(4-chlorophenyl)sulfonyl-3-(3-fluorophenyl)-1-(hydroxymethyl)cyclopropane-1-carboxylic acid
CID 124746559
2-(4-fluorophenyl)-1-(hydroxymethyl)-3-methylsulfonylcyclopropane-1-carbonitrile
CID 102570100

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R)-2-(benzenesulfonyl)-3-(3-fluorophenyl)-1-(hydroxymethyl)cyclopropane-1-carbonitrile?
The IUPAC name of (1S,2R,3R)-2-(benzenesulfonyl)-3-(3-fluorophenyl)-1-(hydroxymethyl)cyclopropane-1-carbonitrile (CID 124858850) is (1S,2R,3R)-2-(benzenesulfonyl)-3-(3-fluorophenyl)-1-(hydroxymethyl)cyclopropane-1-carbonitrile.
What is the SMILES notation for (1S,2R,3R)-2-(benzenesulfonyl)-3-(3-fluorophenyl)-1-(hydroxymethyl)cyclopropane-1-carbonitrile?
The canonical SMILES for (1S,2R,3R)-2-(benzenesulfonyl)-3-(3-fluorophenyl)-1-(hydroxymethyl)cyclopropane-1-carbonitrile is N#C[C@@]1(CO)[C@H](S(=O)(=O)c2ccccc2)[C@@H]1c1cccc(F)c1.
What is the InChIKey of (1S,2R,3R)-2-(benzenesulfonyl)-3-(3-fluorophenyl)-1-(hydroxymethyl)cyclopropane-1-carbonitrile?
The InChIKey is SGISAVLCPCVIGQ-BBWFWOEESA-N. The full InChI is InChI=1S/C17H14FNO3S/c18-13-6-4-5-12(9-13)15-16(17(15,10-19)11-20)23(21,22)14-7-2-1-3-8-14/h1-9,15-16,20H,11H2/t15-,16+,17-/m0/s1.
What are the key properties of (1S,2R,3R)-2-(benzenesulfonyl)-3-(3-fluorophenyl)-1-(hydroxymethyl)cyclopropane-1-carbonitrile?
(1S,2R,3R)-2-(benzenesulfonyl)-3-(3-fluorophenyl)-1-(hydroxymethyl)cyclopropane-1-carbonitrile has a molecular weight of 331.37 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R)-2-(benzenesulfonyl)-3-(3-fluorophenyl)-1-(hydroxymethyl)cyclopropane-1-carbonitrile is sourced from PubChem (CID 124858850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).