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

C15H21NO4S — CID 90594100

IUPAC(3-methoxyphenyl)-[3-(2-methylpropylsulfonyl)azetidin-1-yl]methanone
SMILESCOc1cccc(C(=O)N2CC(S(=O)(=O)CC(C)C)C2)c1
InChIInChI=1S/C15H21NO4S/c1-11(2)10-21(18,19)14-8-16(9-14)15(17)12-5-4-6-13(7-12)20-3/h4-7,11,14H,8-10H2,1-3H3
InChIKeyNILQPRNUFDATSC-UHFFFAOYSA-N
MW311.40 g/mol
LogP1.59
Rot. Bonds5

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

(3-methoxyphenyl)-[3-(2-methylpropylsulfonyl)azetidin-1-yl]methanone (PubChem CID 90594100) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is (3-methoxyphenyl)-[3-(2-methylpropylsulfonyl)azetidin-1-yl]methanone.

Molecular Properties

Compound Name(3-methoxyphenyl)-[3-(2-methylpropylsulfonyl)azetidin-1-yl]methanone
PubChem CID90594100
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Name(3-methoxyphenyl)-[3-(2-methylpropylsulfonyl)azetidin-1-yl]methanone
SMILESCOc1cccc(C(=O)N2CC(S(=O)(=O)CC(C)C)C2)c1
InChIInChI=1S/C15H21NO4S/c1-11(2)10-21(18,19)14-8-16(9-14)15(17)12-5-4-6-13(7-12)20-3/h4-7,11,14H,8-10H2,1-3H3
InChIKeyNILQPRNUFDATSC-UHFFFAOYSA-N
XLogP1.59
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-(2-methylpropylsulfonyl)azetidine-1-carbonyl]benzonitrile
CID 90594095
(3,4-dimethoxyphenyl)-[3-(2-methylpropylsulfonyl)azetidin-1-yl]methanone
CID 90594125
(3-hydroxyazetidin-1-yl)-(3-methoxyphenyl)methanone
CID 63107497
[(3aR,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(3-methoxyphenyl)methanone
CID 95043086
(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
(3,5-dimethylpiperazin-1-yl)-(3-methoxyphenyl)methanone
CID 63874051
[3-(dimethylamino)phenyl]-[4-(2-methylpropylsulfonyl)piperidin-1-yl]methanone
CID 90590000
(3-methoxyphenyl)-[7-(3-methylphenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]methanone
CID 53164897
azepan-1-yl-(3-methoxyphenyl)methanone
CID 669437
(3S,4S)-1-(3-methoxybenzoyl)-4-methylpyrrolidine-3-carboxamide
CID 122132864
[4-(1-chloroethyl)piperidin-1-yl]-(3-methoxyphenyl)methanone
CID 106838977

Frequently Asked Questions

What is the IUPAC name of (3-methoxyphenyl)-[3-(2-methylpropylsulfonyl)azetidin-1-yl]methanone?
The IUPAC name of (3-methoxyphenyl)-[3-(2-methylpropylsulfonyl)azetidin-1-yl]methanone (CID 90594100) is (3-methoxyphenyl)-[3-(2-methylpropylsulfonyl)azetidin-1-yl]methanone.
What is the SMILES notation for (3-methoxyphenyl)-[3-(2-methylpropylsulfonyl)azetidin-1-yl]methanone?
The canonical SMILES for (3-methoxyphenyl)-[3-(2-methylpropylsulfonyl)azetidin-1-yl]methanone is COc1cccc(C(=O)N2CC(S(=O)(=O)CC(C)C)C2)c1.
What is the InChIKey of (3-methoxyphenyl)-[3-(2-methylpropylsulfonyl)azetidin-1-yl]methanone?
The InChIKey is NILQPRNUFDATSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-11(2)10-21(18,19)14-8-16(9-14)15(17)12-5-4-6-13(7-12)20-3/h4-7,11,14H,8-10H2,1-3H3.
What are the key properties of (3-methoxyphenyl)-[3-(2-methylpropylsulfonyl)azetidin-1-yl]methanone?
(3-methoxyphenyl)-[3-(2-methylpropylsulfonyl)azetidin-1-yl]methanone has a molecular weight of 311.40 g/mol, XLogP of 1.59, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxyphenyl)-[3-(2-methylpropylsulfonyl)azetidin-1-yl]methanone is sourced from PubChem (CID 90594100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).