(2-methylphenyl)-[3-(2-methylpropylsulfonyl)azetidin-1-yl]methanone

C15H21NO3S — CID 72718948

IUPAC(2-methylphenyl)-[3-(2-methylpropylsulfonyl)azetidin-1-yl]methanone
SMILESCc1ccccc1C(=O)N1CC(S(=O)(=O)CC(C)C)C1
InChIInChI=1S/C15H21NO3S/c1-11(2)10-20(18,19)13-8-16(9-13)15(17)14-7-5-4-6-12(14)3/h4-7,11,13H,8-10H2,1-3H3
InChIKeyRNERWSJYWLDCNG-UHFFFAOYSA-N
MW295.40 g/mol
LogP1.89
Rot. Bonds4

About (2-methylphenyl)-[3-(2-methylpropylsulfonyl)azetidin-1-yl]methanone

(2-methylphenyl)-[3-(2-methylpropylsulfonyl)azetidin-1-yl]methanone (PubChem CID 72718948) has the molecular formula C15H21NO3S and a molecular weight of 295.40 g/mol. Its IUPAC name is (2-methylphenyl)-[3-(2-methylpropylsulfonyl)azetidin-1-yl]methanone.

Molecular Properties

Compound Name(2-methylphenyl)-[3-(2-methylpropylsulfonyl)azetidin-1-yl]methanone
PubChem CID72718948
Molecular FormulaC15H21NO3S
Molecular Weight295.40 g/mol
Exact Mass295.12
IUPAC Name(2-methylphenyl)-[3-(2-methylpropylsulfonyl)azetidin-1-yl]methanone
SMILESCc1ccccc1C(=O)N1CC(S(=O)(=O)CC(C)C)C1
InChIInChI=1S/C15H21NO3S/c1-11(2)10-20(18,19)13-8-16(9-13)15(17)14-7-5-4-6-12(14)3/h4-7,11,13H,8-10H2,1-3H3
InChIKeyRNERWSJYWLDCNG-UHFFFAOYSA-N
XLogP1.89
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[3-(2-methylpropylsulfonyl)azetidin-1-yl]-(2-methylsulfanylphenyl)methanone
CID 90594114
(4-tert-butylphenyl)-[3-(2-methylpropylsulfonyl)azetidin-1-yl]methanone
CID 90594279
(2-fluorophenyl)-[4-(2-methylpropylsulfonyl)piperidin-1-yl]methanone
CID 90589973
2-[1-(2-methylbenzoyl)azetidin-3-yl]propanoic acid
CID 116681215
(2-chlorophenyl)-(3-ethylsulfonylazetidin-1-yl)methanone
CID 121164417
1-[3-(2-methylpropylsulfonyl)azetidin-1-yl]ethanone
CID 90594084
(3-methoxyphenyl)-[3-(2-methylpropylsulfonyl)azetidin-1-yl]methanone
CID 90594100
(1-methyl-3-phenylpyrazol-5-yl)-[3-(2-methylpropylsulfonyl)azetidin-1-yl]methanone
CID 90594212
(3,4-dimethoxyphenyl)-[3-(2-methylpropylsulfonyl)azetidin-1-yl]methanone
CID 90594125
N,N-diethyl-4-[3-(2-methylpropylsulfonyl)azetidine-1-carbonyl]benzenesulfonamide
CID 90594284
[3,5-dimethyl-4-(2-phenylethyl)piperazin-1-yl]-(2-methylphenyl)methanone
CID 110658291
2,2-dimethyl-1-[3-(2-methylpropylsulfonyl)azetidin-1-yl]propan-1-one
CID 72718937

Frequently Asked Questions

What is the IUPAC name of (2-methylphenyl)-[3-(2-methylpropylsulfonyl)azetidin-1-yl]methanone?
The IUPAC name of (2-methylphenyl)-[3-(2-methylpropylsulfonyl)azetidin-1-yl]methanone (CID 72718948) is (2-methylphenyl)-[3-(2-methylpropylsulfonyl)azetidin-1-yl]methanone.
What is the SMILES notation for (2-methylphenyl)-[3-(2-methylpropylsulfonyl)azetidin-1-yl]methanone?
The canonical SMILES for (2-methylphenyl)-[3-(2-methylpropylsulfonyl)azetidin-1-yl]methanone is Cc1ccccc1C(=O)N1CC(S(=O)(=O)CC(C)C)C1.
What is the InChIKey of (2-methylphenyl)-[3-(2-methylpropylsulfonyl)azetidin-1-yl]methanone?
The InChIKey is RNERWSJYWLDCNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3S/c1-11(2)10-20(18,19)13-8-16(9-13)15(17)14-7-5-4-6-12(14)3/h4-7,11,13H,8-10H2,1-3H3.
What are the key properties of (2-methylphenyl)-[3-(2-methylpropylsulfonyl)azetidin-1-yl]methanone?
(2-methylphenyl)-[3-(2-methylpropylsulfonyl)azetidin-1-yl]methanone has a molecular weight of 295.40 g/mol, XLogP of 1.89, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylphenyl)-[3-(2-methylpropylsulfonyl)azetidin-1-yl]methanone is sourced from PubChem (CID 72718948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).