(3,4-dimethoxyphenyl)-[3-(2-methylpropylsulfonyl)azetidin-1-yl]methanone

C16H23NO5S — CID 90594125

IUPAC(3,4-dimethoxyphenyl)-[3-(2-methylpropylsulfonyl)azetidin-1-yl]methanone
SMILESCOc1ccc(C(=O)N2CC(S(=O)(=O)CC(C)C)C2)cc1OC
InChIInChI=1S/C16H23NO5S/c1-11(2)10-23(19,20)13-8-17(9-13)16(18)12-5-6-14(21-3)15(7-12)22-4/h5-7,11,13H,8-10H2,1-4H3
InChIKeyXWWPILJHOSNKTM-UHFFFAOYSA-N
MW341.43 g/mol
LogP1.60
Rot. Bonds6

About (3,4-dimethoxyphenyl)-[3-(2-methylpropylsulfonyl)azetidin-1-yl]methanone

(3,4-dimethoxyphenyl)-[3-(2-methylpropylsulfonyl)azetidin-1-yl]methanone (PubChem CID 90594125) has the molecular formula C16H23NO5S and a molecular weight of 341.43 g/mol. Its IUPAC name is (3,4-dimethoxyphenyl)-[3-(2-methylpropylsulfonyl)azetidin-1-yl]methanone.

Molecular Properties

Compound Name(3,4-dimethoxyphenyl)-[3-(2-methylpropylsulfonyl)azetidin-1-yl]methanone
PubChem CID90594125
Molecular FormulaC16H23NO5S
Molecular Weight341.43 g/mol
Exact Mass341.13
IUPAC Name(3,4-dimethoxyphenyl)-[3-(2-methylpropylsulfonyl)azetidin-1-yl]methanone
SMILESCOc1ccc(C(=O)N2CC(S(=O)(=O)CC(C)C)C2)cc1OC
InChIInChI=1S/C16H23NO5S/c1-11(2)10-23(19,20)13-8-17(9-13)16(18)12-5-6-14(21-3)15(7-12)22-4/h5-7,11,13H,8-10H2,1-4H3
InChIKeyXWWPILJHOSNKTM-UHFFFAOYSA-N
XLogP1.60
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3-methoxyphenyl)-[3-(2-methylpropylsulfonyl)azetidin-1-yl]methanone
CID 90594100
(3,4-dimethoxyphenyl)-(3,4,5-trimethylpiperazin-1-yl)methanone
CID 110662312
(3-methoxy-2-methylindazol-6-yl)-[3-(2-methylpropylsulfonyl)azetidin-1-yl]methanone
CID 72719017
(4-tert-butylphenyl)-[3-(2-methylpropylsulfonyl)azetidin-1-yl]methanone
CID 90594279
3-[3-(2-methylpropylsulfonyl)azetidine-1-carbonyl]benzonitrile
CID 90594095
2-[1-(3,4-dimethoxybenzoyl)azetidin-3-yl]acetic acid
CID 64604545
N,N-diethyl-4-[3-(2-methylpropylsulfonyl)azetidine-1-carbonyl]benzenesulfonamide
CID 90594284
(3,4-dimethoxyphenyl)-[4-[2-(dimethylamino)ethyl]-3,5-dimethylpiperazin-1-yl]methanone
CID 110290343
(3,4-dimethoxyphenyl)-(3-methylpyrrolidin-1-yl)methanone
CID 110749717
[4-[(2R)-butan-2-yl]piperazin-4-ium-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 6963378
azocan-1-yl-[3-methoxy-4-(3-methylbutoxy)phenyl]methanone
CID 112793153
azocan-1-yl-[3-methoxy-4-(2-methylpropoxy)phenyl]methanone
CID 112793157

Frequently Asked Questions

What is the IUPAC name of (3,4-dimethoxyphenyl)-[3-(2-methylpropylsulfonyl)azetidin-1-yl]methanone?
The IUPAC name of (3,4-dimethoxyphenyl)-[3-(2-methylpropylsulfonyl)azetidin-1-yl]methanone (CID 90594125) is (3,4-dimethoxyphenyl)-[3-(2-methylpropylsulfonyl)azetidin-1-yl]methanone.
What is the SMILES notation for (3,4-dimethoxyphenyl)-[3-(2-methylpropylsulfonyl)azetidin-1-yl]methanone?
The canonical SMILES for (3,4-dimethoxyphenyl)-[3-(2-methylpropylsulfonyl)azetidin-1-yl]methanone is COc1ccc(C(=O)N2CC(S(=O)(=O)CC(C)C)C2)cc1OC.
What is the InChIKey of (3,4-dimethoxyphenyl)-[3-(2-methylpropylsulfonyl)azetidin-1-yl]methanone?
The InChIKey is XWWPILJHOSNKTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO5S/c1-11(2)10-23(19,20)13-8-17(9-13)16(18)12-5-6-14(21-3)15(7-12)22-4/h5-7,11,13H,8-10H2,1-4H3.
What are the key properties of (3,4-dimethoxyphenyl)-[3-(2-methylpropylsulfonyl)azetidin-1-yl]methanone?
(3,4-dimethoxyphenyl)-[3-(2-methylpropylsulfonyl)azetidin-1-yl]methanone has a molecular weight of 341.43 g/mol, XLogP of 1.60, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethoxyphenyl)-[3-(2-methylpropylsulfonyl)azetidin-1-yl]methanone is sourced from PubChem (CID 90594125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).