3-[3-[(2-chlorophenyl)methoxy]azetidin-1-yl]sulfonylbenzonitrile

C17H15ClN2O3S — CID 53089803

IUPAC3-[3-[(2-chlorophenyl)methoxy]azetidin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1cccc(S(=O)(=O)N2CC(OCc3ccccc3Cl)C2)c1
InChIInChI=1S/C17H15ClN2O3S/c18-17-7-2-1-5-14(17)12-23-15-10-20(11-15)24(21,22)16-6-3-4-13(8-16)9-19/h1-8,15H,10-12H2
InChIKeyLGTMRDKIMGNTHY-UHFFFAOYSA-N
MW362.84 g/mol
LogP2.80
Rot. Bonds5

About 3-[3-[(2-chlorophenyl)methoxy]azetidin-1-yl]sulfonylbenzonitrile

3-[3-[(2-chlorophenyl)methoxy]azetidin-1-yl]sulfonylbenzonitrile (PubChem CID 53089803) has the molecular formula C17H15ClN2O3S and a molecular weight of 362.84 g/mol. Its IUPAC name is 3-[3-[(2-chlorophenyl)methoxy]azetidin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name3-[3-[(2-chlorophenyl)methoxy]azetidin-1-yl]sulfonylbenzonitrile
PubChem CID53089803
Molecular FormulaC17H15ClN2O3S
Molecular Weight362.84 g/mol
Exact Mass362.05
IUPAC Name3-[3-[(2-chlorophenyl)methoxy]azetidin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1cccc(S(=O)(=O)N2CC(OCc3ccccc3Cl)C2)c1
InChIInChI=1S/C17H15ClN2O3S/c18-17-7-2-1-5-14(17)12-23-15-10-20(11-15)24(21,22)16-6-3-4-13(8-16)9-19/h1-8,15H,10-12H2
InChIKeyLGTMRDKIMGNTHY-UHFFFAOYSA-N
XLogP2.80
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.84
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-chloro-2-methylphenyl)sulfonyl-3-[(2-chlorophenyl)methoxy]azetidine
CID 46354306
3-(4-benzylpiperidin-1-yl)sulfonylbenzonitrile
CID 3258260
3-(3,5-dimethylpiperazin-1-yl)sulfonylbenzonitrile
CID 63873096
3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzonitrile
CID 7510224
3-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]sulfonylbenzonitrile
CID 35904196
3-[3-[methoxy(methyl)amino]azetidin-1-yl]sulfonylbenzonitrile
CID 136571217
3-(4-ethylpiperazin-1-yl)sulfonylbenzonitrile
CID 7975716
3-(3-hydroxypyrrolidin-1-yl)sulfonylbenzonitrile
CID 55132313
3-(3-methylpyrrolidin-1-yl)sulfonylbenzonitrile
CID 61227022
3-[3-(aminomethyl)pyrrolidin-1-yl]sulfonylbenzonitrile;hydrochloride
CID 119972184
3-[4-(2-phenoxyethyl)piperazin-1-yl]sulfonylbenzonitrile
CID 9301114
3-[(3S)-3-aminopyrrolidin-1-yl]sulfonylbenzonitrile;hydrochloride
CID 119993572

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(2-chlorophenyl)methoxy]azetidin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 3-[3-[(2-chlorophenyl)methoxy]azetidin-1-yl]sulfonylbenzonitrile (CID 53089803) is 3-[3-[(2-chlorophenyl)methoxy]azetidin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 3-[3-[(2-chlorophenyl)methoxy]azetidin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 3-[3-[(2-chlorophenyl)methoxy]azetidin-1-yl]sulfonylbenzonitrile is N#Cc1cccc(S(=O)(=O)N2CC(OCc3ccccc3Cl)C2)c1.
What is the InChIKey of 3-[3-[(2-chlorophenyl)methoxy]azetidin-1-yl]sulfonylbenzonitrile?
The InChIKey is LGTMRDKIMGNTHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O3S/c18-17-7-2-1-5-14(17)12-23-15-10-20(11-15)24(21,22)16-6-3-4-13(8-16)9-19/h1-8,15H,10-12H2.
What are the key properties of 3-[3-[(2-chlorophenyl)methoxy]azetidin-1-yl]sulfonylbenzonitrile?
3-[3-[(2-chlorophenyl)methoxy]azetidin-1-yl]sulfonylbenzonitrile has a molecular weight of 362.84 g/mol, XLogP of 2.80, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(2-chlorophenyl)methoxy]azetidin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 53089803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).