3-(2,6-dichlorophenyl)-1-[3-(2-methylpropylsulfonyl)azetidin-1-yl]propan-1-one

C16H21Cl2NO3S — CID 90594180

IUPAC3-(2,6-dichlorophenyl)-1-[3-(2-methylpropylsulfonyl)azetidin-1-yl]propan-1-one
SMILESCC(C)CS(=O)(=O)C1CN(C(=O)CCc2c(Cl)cccc2Cl)C1
InChIInChI=1S/C16H21Cl2NO3S/c1-11(2)10-23(21,22)12-8-19(9-12)16(20)7-6-13-14(17)4-3-5-15(13)18/h3-5,11-12H,6-10H2,1-2H3
InChIKeyOXWKMMYDYRXOQW-UHFFFAOYSA-N
MW378.32 g/mol
LogP3.21
Rot. Bonds6

About 3-(2,6-dichlorophenyl)-1-[3-(2-methylpropylsulfonyl)azetidin-1-yl]propan-1-one

3-(2,6-dichlorophenyl)-1-[3-(2-methylpropylsulfonyl)azetidin-1-yl]propan-1-one (PubChem CID 90594180) has the molecular formula C16H21Cl2NO3S and a molecular weight of 378.32 g/mol. Its IUPAC name is 3-(2,6-dichlorophenyl)-1-[3-(2-methylpropylsulfonyl)azetidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(2,6-dichlorophenyl)-1-[3-(2-methylpropylsulfonyl)azetidin-1-yl]propan-1-one
PubChem CID90594180
Molecular FormulaC16H21Cl2NO3S
Molecular Weight378.32 g/mol
Exact Mass377.06
IUPAC Name3-(2,6-dichlorophenyl)-1-[3-(2-methylpropylsulfonyl)azetidin-1-yl]propan-1-one
SMILESCC(C)CS(=O)(=O)C1CN(C(=O)CCc2c(Cl)cccc2Cl)C1
InChIInChI=1S/C16H21Cl2NO3S/c1-11(2)10-23(21,22)12-8-19(9-12)16(20)7-6-13-14(17)4-3-5-15(13)18/h3-5,11-12H,6-10H2,1-2H3
InChIKeyOXWKMMYDYRXOQW-UHFFFAOYSA-N
XLogP3.21
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.32
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-(2,6-dichlorophenyl)-1-[3-(2-methylpropylsulfonyl)azetidin-1-yl]propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-methoxy-1-[3-(2-methylpropylsulfonyl)azetidin-1-yl]propan-1-one
CID 90594209
(E)-3-(4-chlorophenyl)-1-[3-(2-methylpropylsulfonyl)azetidin-1-yl]prop-2-en-1-one
CID 90594222
1-[3-(2-methylpropylsulfonyl)azetidin-1-yl]ethanone
CID 90594084
3-(2,6-dichlorophenyl)-1-(4-ethylpiperazin-1-yl)propan-1-one
CID 100601115
(2-methylphenyl)-[3-(2-methylpropylsulfonyl)azetidin-1-yl]methanone
CID 72718948
1-[1-[3-(2,6-dichlorophenyl)propanoyl]azetidin-3-yl]piperidine-4-carboxamide
CID 121153914
(3-methoxyphenyl)-[3-(2-methylpropylsulfonyl)azetidin-1-yl]methanone
CID 90594100
1-[4-(2-methylpropylsulfonyl)piperidin-1-yl]-4-phenylbutan-1-one
CID 90590148
[3-(2-methylpropylsulfonyl)azetidin-1-yl]-(2-methylsulfanylphenyl)methanone
CID 90594114
1-(2,6-dichlorophenyl)-4-methylpentan-3-one
CID 43175854
3-[3-(2-methylpropylsulfonyl)azetidine-1-carbonyl]benzonitrile
CID 90594095
(4-tert-butylphenyl)-[3-(2-methylpropylsulfonyl)azetidin-1-yl]methanone
CID 90594279

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dichlorophenyl)-1-[3-(2-methylpropylsulfonyl)azetidin-1-yl]propan-1-one?
The IUPAC name of 3-(2,6-dichlorophenyl)-1-[3-(2-methylpropylsulfonyl)azetidin-1-yl]propan-1-one (CID 90594180) is 3-(2,6-dichlorophenyl)-1-[3-(2-methylpropylsulfonyl)azetidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(2,6-dichlorophenyl)-1-[3-(2-methylpropylsulfonyl)azetidin-1-yl]propan-1-one?
The canonical SMILES for 3-(2,6-dichlorophenyl)-1-[3-(2-methylpropylsulfonyl)azetidin-1-yl]propan-1-one is CC(C)CS(=O)(=O)C1CN(C(=O)CCc2c(Cl)cccc2Cl)C1.
What is the InChIKey of 3-(2,6-dichlorophenyl)-1-[3-(2-methylpropylsulfonyl)azetidin-1-yl]propan-1-one?
The InChIKey is OXWKMMYDYRXOQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21Cl2NO3S/c1-11(2)10-23(21,22)12-8-19(9-12)16(20)7-6-13-14(17)4-3-5-15(13)18/h3-5,11-12H,6-10H2,1-2H3.
What are the key properties of 3-(2,6-dichlorophenyl)-1-[3-(2-methylpropylsulfonyl)azetidin-1-yl]propan-1-one?
3-(2,6-dichlorophenyl)-1-[3-(2-methylpropylsulfonyl)azetidin-1-yl]propan-1-one has a molecular weight of 378.32 g/mol, XLogP of 3.21, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dichlorophenyl)-1-[3-(2-methylpropylsulfonyl)azetidin-1-yl]propan-1-one is sourced from PubChem (CID 90594180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).