3-[3-(4-methoxyphenyl)sulfonylazetidine-1-carbonyl]benzonitrile

C18H16N2O4S — CID 90593298

IUPAC3-[3-(4-methoxyphenyl)sulfonylazetidine-1-carbonyl]benzonitrile
SMILESCOc1ccc(S(=O)(=O)C2CN(C(=O)c3cccc(C#N)c3)C2)cc1
InChIInChI=1S/C18H16N2O4S/c1-24-15-5-7-16(8-6-15)25(22,23)17-11-20(12-17)18(21)14-4-2-3-13(9-14)10-19/h2-9,17H,11-12H2,1H3
InChIKeyOHDFIVGBEPSHPY-UHFFFAOYSA-N
MW356.40 g/mol
LogP1.87
Rot. Bonds4

About 3-[3-(4-methoxyphenyl)sulfonylazetidine-1-carbonyl]benzonitrile

3-[3-(4-methoxyphenyl)sulfonylazetidine-1-carbonyl]benzonitrile (PubChem CID 90593298) has the molecular formula C18H16N2O4S and a molecular weight of 356.40 g/mol. Its IUPAC name is 3-[3-(4-methoxyphenyl)sulfonylazetidine-1-carbonyl]benzonitrile.

Molecular Properties

Compound Name3-[3-(4-methoxyphenyl)sulfonylazetidine-1-carbonyl]benzonitrile
PubChem CID90593298
Molecular FormulaC18H16N2O4S
Molecular Weight356.40 g/mol
Exact Mass356.08
IUPAC Name3-[3-(4-methoxyphenyl)sulfonylazetidine-1-carbonyl]benzonitrile
SMILESCOc1ccc(S(=O)(=O)C2CN(C(=O)c3cccc(C#N)c3)C2)cc1
InChIInChI=1S/C18H16N2O4S/c1-24-15-5-7-16(8-6-15)25(22,23)17-11-20(12-17)18(21)14-4-2-3-13(9-14)10-19/h2-9,17H,11-12H2,1H3
InChIKeyOHDFIVGBEPSHPY-UHFFFAOYSA-N
XLogP1.87
TPSA87.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-(4-methoxyphenyl)sulfonylpiperidine-1-carbonyl]benzonitrile
CID 71809004
[4-(3-methoxyphenyl)phenyl]-[3-(4-methoxyphenyl)sulfonylazetidin-1-yl]methanone
CID 72718885
3-[3-(2-methylpropylsulfonyl)azetidine-1-carbonyl]benzonitrile
CID 90594095
3-[4-[2-(4-methoxyphenoxy)acetyl]piperazine-1-carbonyl]benzonitrile
CID 110365981
3-(6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzonitrile
CID 110726073
(3-methoxy-2-methylindazol-6-yl)-[3-(4-methoxyphenyl)sulfonylazetidin-1-yl]methanone
CID 90593436
(2-bromo-5-methoxyphenyl)-[3-(4-methoxyphenyl)sulfonylazetidin-1-yl]methanone
CID 90593364
(3-chlorophenyl)-[4-(4-methoxyphenyl)sulfonylpiperidin-1-yl]methanone
CID 90591909
1-[3-(4-methoxyphenyl)sulfonylazetidin-1-yl]-2,2-dimethylpropan-1-one
CID 90593284
acridin-9-yl-[3-(4-methoxyphenyl)sulfonylazetidin-1-yl]methanone
CID 90593374
3-[3-(methoxymethyl)piperidine-1-carbonyl]benzonitrile
CID 90504865
3-[4-[2-(3-methoxyphenyl)acetyl]piperazine-1-carbonyl]benzonitrile
CID 48868562

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-methoxyphenyl)sulfonylazetidine-1-carbonyl]benzonitrile?
The IUPAC name of 3-[3-(4-methoxyphenyl)sulfonylazetidine-1-carbonyl]benzonitrile (CID 90593298) is 3-[3-(4-methoxyphenyl)sulfonylazetidine-1-carbonyl]benzonitrile.
What is the SMILES notation for 3-[3-(4-methoxyphenyl)sulfonylazetidine-1-carbonyl]benzonitrile?
The canonical SMILES for 3-[3-(4-methoxyphenyl)sulfonylazetidine-1-carbonyl]benzonitrile is COc1ccc(S(=O)(=O)C2CN(C(=O)c3cccc(C#N)c3)C2)cc1.
What is the InChIKey of 3-[3-(4-methoxyphenyl)sulfonylazetidine-1-carbonyl]benzonitrile?
The InChIKey is OHDFIVGBEPSHPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O4S/c1-24-15-5-7-16(8-6-15)25(22,23)17-11-20(12-17)18(21)14-4-2-3-13(9-14)10-19/h2-9,17H,11-12H2,1H3.
What are the key properties of 3-[3-(4-methoxyphenyl)sulfonylazetidine-1-carbonyl]benzonitrile?
3-[3-(4-methoxyphenyl)sulfonylazetidine-1-carbonyl]benzonitrile has a molecular weight of 356.40 g/mol, XLogP of 1.87, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-methoxyphenyl)sulfonylazetidine-1-carbonyl]benzonitrile is sourced from PubChem (CID 90593298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).