(4-tert-butylphenyl)-[3-(2-methylpropylsulfonyl)azetidin-1-yl]methanone

C18H27NO3S — CID 90594279

IUPAC(4-tert-butylphenyl)-[3-(2-methylpropylsulfonyl)azetidin-1-yl]methanone
SMILESCC(C)CS(=O)(=O)C1CN(C(=O)c2ccc(C(C)(C)C)cc2)C1
InChIInChI=1S/C18H27NO3S/c1-13(2)12-23(21,22)16-10-19(11-16)17(20)14-6-8-15(9-7-14)18(3,4)5/h6-9,13,16H,10-12H2,1-5H3
InChIKeyNNMUIZBPLYIMHS-UHFFFAOYSA-N
MW337.49 g/mol
LogP2.88
Rot. Bonds4

About (4-tert-butylphenyl)-[3-(2-methylpropylsulfonyl)azetidin-1-yl]methanone

(4-tert-butylphenyl)-[3-(2-methylpropylsulfonyl)azetidin-1-yl]methanone (PubChem CID 90594279) has the molecular formula C18H27NO3S and a molecular weight of 337.49 g/mol. Its IUPAC name is (4-tert-butylphenyl)-[3-(2-methylpropylsulfonyl)azetidin-1-yl]methanone.

Molecular Properties

Compound Name(4-tert-butylphenyl)-[3-(2-methylpropylsulfonyl)azetidin-1-yl]methanone
PubChem CID90594279
Molecular FormulaC18H27NO3S
Molecular Weight337.49 g/mol
Exact Mass337.17
IUPAC Name(4-tert-butylphenyl)-[3-(2-methylpropylsulfonyl)azetidin-1-yl]methanone
SMILESCC(C)CS(=O)(=O)C1CN(C(=O)c2ccc(C(C)(C)C)cc2)C1
InChIInChI=1S/C18H27NO3S/c1-13(2)12-23(21,22)16-10-19(11-16)17(20)14-6-8-15(9-7-14)18(3,4)5/h6-9,13,16H,10-12H2,1-5H3
InChIKeyNNMUIZBPLYIMHS-UHFFFAOYSA-N
XLogP2.88
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.49
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N,N-diethyl-4-[3-(2-methylpropylsulfonyl)azetidine-1-carbonyl]benzenesulfonamide
CID 90594284
(3,4-dimethoxyphenyl)-[3-(2-methylpropylsulfonyl)azetidin-1-yl]methanone
CID 90594125
(3-methoxyphenyl)-[3-(2-methylpropylsulfonyl)azetidin-1-yl]methanone
CID 90594100
2,2-dimethyl-1-[3-(2-methylpropylsulfonyl)azetidin-1-yl]propan-1-one
CID 72718937
3-[3-(2-methylpropylsulfonyl)azetidine-1-carbonyl]benzonitrile
CID 90594095
(4-chlorophenyl)-[4-(2-methylpropylsulfonyl)piperidin-1-yl]methanone
CID 90589993
[3-(2-methylpropylsulfonyl)azetidin-1-yl]-(2-methylsulfanylphenyl)methanone
CID 90594114
1-[3-(2-methylpropylsulfonyl)azetidin-1-yl]ethanone
CID 90594084
(2-ethyl-1,3-benzothiazol-6-yl)-[3-(2-methylpropylsulfonyl)azetidin-1-yl]methanone
CID 90594199
(3-methoxy-2-methylindazol-6-yl)-[3-(2-methylpropylsulfonyl)azetidin-1-yl]methanone
CID 72719017
[4-(2-methylpropylsulfonyl)piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 90590063
[4-(4-fluorophenyl)phenyl]-[4-(2-methylpropylsulfonyl)piperidin-1-yl]methanone
CID 90590069

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl)-[3-(2-methylpropylsulfonyl)azetidin-1-yl]methanone?
The IUPAC name of (4-tert-butylphenyl)-[3-(2-methylpropylsulfonyl)azetidin-1-yl]methanone (CID 90594279) is (4-tert-butylphenyl)-[3-(2-methylpropylsulfonyl)azetidin-1-yl]methanone.
What is the SMILES notation for (4-tert-butylphenyl)-[3-(2-methylpropylsulfonyl)azetidin-1-yl]methanone?
The canonical SMILES for (4-tert-butylphenyl)-[3-(2-methylpropylsulfonyl)azetidin-1-yl]methanone is CC(C)CS(=O)(=O)C1CN(C(=O)c2ccc(C(C)(C)C)cc2)C1.
What is the InChIKey of (4-tert-butylphenyl)-[3-(2-methylpropylsulfonyl)azetidin-1-yl]methanone?
The InChIKey is NNMUIZBPLYIMHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO3S/c1-13(2)12-23(21,22)16-10-19(11-16)17(20)14-6-8-15(9-7-14)18(3,4)5/h6-9,13,16H,10-12H2,1-5H3.
What are the key properties of (4-tert-butylphenyl)-[3-(2-methylpropylsulfonyl)azetidin-1-yl]methanone?
(4-tert-butylphenyl)-[3-(2-methylpropylsulfonyl)azetidin-1-yl]methanone has a molecular weight of 337.49 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl)-[3-(2-methylpropylsulfonyl)azetidin-1-yl]methanone is sourced from PubChem (CID 90594279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).