3-[3-(2-methylpropylsulfonyl)azetidine-1-carbonyl]benzonitrile

C15H18N2O3S — CID 90594095

IUPAC3-[3-(2-methylpropylsulfonyl)azetidine-1-carbonyl]benzonitrile
SMILESCC(C)CS(=O)(=O)C1CN(C(=O)c2cccc(C#N)c2)C1
InChIInChI=1S/C15H18N2O3S/c1-11(2)10-21(19,20)14-8-17(9-14)15(18)13-5-3-4-12(6-13)7-16/h3-6,11,14H,8-10H2,1-2H3
InChIKeyLXNHBFVUIKPESF-UHFFFAOYSA-N
MW306.39 g/mol
LogP1.45
Rot. Bonds4

About 3-[3-(2-methylpropylsulfonyl)azetidine-1-carbonyl]benzonitrile

3-[3-(2-methylpropylsulfonyl)azetidine-1-carbonyl]benzonitrile (PubChem CID 90594095) has the molecular formula C15H18N2O3S and a molecular weight of 306.39 g/mol. Its IUPAC name is 3-[3-(2-methylpropylsulfonyl)azetidine-1-carbonyl]benzonitrile.

Molecular Properties

Compound Name3-[3-(2-methylpropylsulfonyl)azetidine-1-carbonyl]benzonitrile
PubChem CID90594095
Molecular FormulaC15H18N2O3S
Molecular Weight306.39 g/mol
Exact Mass306.10
IUPAC Name3-[3-(2-methylpropylsulfonyl)azetidine-1-carbonyl]benzonitrile
SMILESCC(C)CS(=O)(=O)C1CN(C(=O)c2cccc(C#N)c2)C1
InChIInChI=1S/C15H18N2O3S/c1-11(2)10-21(19,20)14-8-17(9-14)15(18)13-5-3-4-12(6-13)7-16/h3-6,11,14H,8-10H2,1-2H3
InChIKeyLXNHBFVUIKPESF-UHFFFAOYSA-N
XLogP1.45
TPSA78.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3-methoxyphenyl)-[3-(2-methylpropylsulfonyl)azetidin-1-yl]methanone
CID 90594100
3-[3-(4-methoxyphenyl)sulfonylazetidine-1-carbonyl]benzonitrile
CID 90593298
3-(8-propan-2-yl-3,8-diazabicyclo[3.2.1]octane-3-carbonyl)benzonitrile
CID 131657094
(3,4-dimethoxyphenyl)-[3-(2-methylpropylsulfonyl)azetidin-1-yl]methanone
CID 90594125
3-[4-(3-methylbutanoyl)piperazine-1-carbonyl]benzonitrile
CID 110817697
(4-tert-butylphenyl)-[3-(2-methylpropylsulfonyl)azetidin-1-yl]methanone
CID 90594279
3-[(3aS,7aR)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindole-2-carbonyl]benzonitrile
CID 133138224
3-(4-ethyl-3-methylpiperazine-1-carbonyl)benzonitrile
CID 63621797
3-(3-ethylpyrrolidine-1-carbonyl)benzonitrile
CID 112697926
3-[3-(triazol-2-yl)azetidine-1-carbonyl]benzonitrile
CID 131701888
[3-(dimethylamino)phenyl]-[4-(2-methylpropylsulfonyl)piperidin-1-yl]methanone
CID 90590000
3-[3-[(2-propan-2-ylimidazol-1-yl)methyl]azetidine-1-carbonyl]benzonitrile
CID 163353351

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-methylpropylsulfonyl)azetidine-1-carbonyl]benzonitrile?
The IUPAC name of 3-[3-(2-methylpropylsulfonyl)azetidine-1-carbonyl]benzonitrile (CID 90594095) is 3-[3-(2-methylpropylsulfonyl)azetidine-1-carbonyl]benzonitrile.
What is the SMILES notation for 3-[3-(2-methylpropylsulfonyl)azetidine-1-carbonyl]benzonitrile?
The canonical SMILES for 3-[3-(2-methylpropylsulfonyl)azetidine-1-carbonyl]benzonitrile is CC(C)CS(=O)(=O)C1CN(C(=O)c2cccc(C#N)c2)C1.
What is the InChIKey of 3-[3-(2-methylpropylsulfonyl)azetidine-1-carbonyl]benzonitrile?
The InChIKey is LXNHBFVUIKPESF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3S/c1-11(2)10-21(19,20)14-8-17(9-14)15(18)13-5-3-4-12(6-13)7-16/h3-6,11,14H,8-10H2,1-2H3.
What are the key properties of 3-[3-(2-methylpropylsulfonyl)azetidine-1-carbonyl]benzonitrile?
3-[3-(2-methylpropylsulfonyl)azetidine-1-carbonyl]benzonitrile has a molecular weight of 306.39 g/mol, XLogP of 1.45, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-methylpropylsulfonyl)azetidine-1-carbonyl]benzonitrile is sourced from PubChem (CID 90594095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).