3-[[1-(2-chlorophenyl)sulfonyl-3-(hydroxymethyl)azetidin-3-yl]methoxy]-2-fluorobenzonitrile

C18H16ClFN2O4S — CID 175822366

IUPAC3-[[1-(2-chlorophenyl)sulfonyl-3-(hydroxymethyl)azetidin-3-yl]methoxy]-2-fluorobenzonitrile
SMILESN#Cc1cccc(OCC2(CO)CN(S(=O)(=O)c3ccccc3Cl)C2)c1F
InChIInChI=1S/C18H16ClFN2O4S/c19-14-5-1-2-7-16(14)27(24,25)22-9-18(10-22,11-23)12-26-15-6-3-4-13(8-21)17(15)20/h1-7,23H,9-12H2
InChIKeyNGJXRBZLUHXECU-UHFFFAOYSA-N
MW410.85 g/mol
LogP2.41
Rot. Bonds6

About 3-[[1-(2-chlorophenyl)sulfonyl-3-(hydroxymethyl)azetidin-3-yl]methoxy]-2-fluorobenzonitrile

3-[[1-(2-chlorophenyl)sulfonyl-3-(hydroxymethyl)azetidin-3-yl]methoxy]-2-fluorobenzonitrile (PubChem CID 175822366) has the molecular formula C18H16ClFN2O4S and a molecular weight of 410.85 g/mol. Its IUPAC name is 3-[[1-(2-chlorophenyl)sulfonyl-3-(hydroxymethyl)azetidin-3-yl]methoxy]-2-fluorobenzonitrile.

Molecular Properties

Compound Name3-[[1-(2-chlorophenyl)sulfonyl-3-(hydroxymethyl)azetidin-3-yl]methoxy]-2-fluorobenzonitrile
PubChem CID175822366
Molecular FormulaC18H16ClFN2O4S
Molecular Weight410.85 g/mol
Exact Mass410.05
IUPAC Name3-[[1-(2-chlorophenyl)sulfonyl-3-(hydroxymethyl)azetidin-3-yl]methoxy]-2-fluorobenzonitrile
SMILESN#Cc1cccc(OCC2(CO)CN(S(=O)(=O)c3ccccc3Cl)C2)c1F
InChIInChI=1S/C18H16ClFN2O4S/c19-14-5-1-2-7-16(14)27(24,25)22-9-18(10-22,11-23)12-26-15-6-3-4-13(8-21)17(15)20/h1-7,23H,9-12H2
InChIKeyNGJXRBZLUHXECU-UHFFFAOYSA-N
XLogP2.41
TPSA90.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.85
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[3-[(4-cyano-3-fluorophenoxy)methyl]-3-(hydroxymethyl)azetidin-1-yl]sulfonyl-3-methylbenzoate
CID 156743305
[(3S)-1-(2-chlorophenyl)sulfonyl-3-ethylpiperidin-3-yl]methanol
CID 97133385
2-[4-[2-(2-fluorophenoxy)acetyl]piperazin-1-yl]sulfonylbenzonitrile
CID 2467591
2-[4-[(dimethylamino)methyl]-4-(hydroxymethyl)piperidin-1-yl]sulfonylbenzonitrile
CID 137340198
methyl 3-chloro-4-[3-[(3-fluoro-4-isocyanophenoxy)methyl]-3-(hydroxymethyl)azetidin-1-yl]sulfonylbenzoate
CID 167328186
2-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethoxy]benzonitrile
CID 2634554
2-[4-[(4-fluorophenoxy)methyl]piperidin-1-yl]sulfonylbenzonitrile
CID 110639107
2-[4-[2-(2-methoxyphenoxy)acetyl]piperazin-1-yl]sulfonylbenzonitrile
CID 7942120
[1-[(2-cyanophenoxy)methyl]cyclopentyl]methanesulfonamide
CID 65002803
4-[3-[(3-fluoro-4-isocyanophenoxy)methyl]-3-(hydroxymethyl)azetidin-1-yl]sulfonyl-3-methylbenzonitrile
CID 167328182
2-[4-[2-(2-chlorophenoxy)propanoyl]piperazin-1-yl]sulfonylbenzonitrile
CID 46587183
2-[[4-(2,4-difluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]benzonitrile
CID 8771546

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(2-chlorophenyl)sulfonyl-3-(hydroxymethyl)azetidin-3-yl]methoxy]-2-fluorobenzonitrile?
The IUPAC name of 3-[[1-(2-chlorophenyl)sulfonyl-3-(hydroxymethyl)azetidin-3-yl]methoxy]-2-fluorobenzonitrile (CID 175822366) is 3-[[1-(2-chlorophenyl)sulfonyl-3-(hydroxymethyl)azetidin-3-yl]methoxy]-2-fluorobenzonitrile.
What is the SMILES notation for 3-[[1-(2-chlorophenyl)sulfonyl-3-(hydroxymethyl)azetidin-3-yl]methoxy]-2-fluorobenzonitrile?
The canonical SMILES for 3-[[1-(2-chlorophenyl)sulfonyl-3-(hydroxymethyl)azetidin-3-yl]methoxy]-2-fluorobenzonitrile is N#Cc1cccc(OCC2(CO)CN(S(=O)(=O)c3ccccc3Cl)C2)c1F.
What is the InChIKey of 3-[[1-(2-chlorophenyl)sulfonyl-3-(hydroxymethyl)azetidin-3-yl]methoxy]-2-fluorobenzonitrile?
The InChIKey is NGJXRBZLUHXECU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClFN2O4S/c19-14-5-1-2-7-16(14)27(24,25)22-9-18(10-22,11-23)12-26-15-6-3-4-13(8-21)17(15)20/h1-7,23H,9-12H2.
What are the key properties of 3-[[1-(2-chlorophenyl)sulfonyl-3-(hydroxymethyl)azetidin-3-yl]methoxy]-2-fluorobenzonitrile?
3-[[1-(2-chlorophenyl)sulfonyl-3-(hydroxymethyl)azetidin-3-yl]methoxy]-2-fluorobenzonitrile has a molecular weight of 410.85 g/mol, XLogP of 2.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(2-chlorophenyl)sulfonyl-3-(hydroxymethyl)azetidin-3-yl]methoxy]-2-fluorobenzonitrile is sourced from PubChem (CID 175822366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).