(2-chlorophenyl)-(3-ethylsulfonylazetidin-1-yl)methanone

C12H14ClNO3S — CID 121164417

IUPAC(2-chlorophenyl)-(3-ethylsulfonylazetidin-1-yl)methanone
SMILESCCS(=O)(=O)C1CN(C(=O)c2ccccc2Cl)C1
InChIInChI=1S/C12H14ClNO3S/c1-2-18(16,17)9-7-14(8-9)12(15)10-5-3-4-6-11(10)13/h3-6,9H,2,7-8H2,1H3
InChIKeyBBKJCDKEUPDZMH-UHFFFAOYSA-N
MW287.77 g/mol
LogP1.60
Rot. Bonds3

About (2-chlorophenyl)-(3-ethylsulfonylazetidin-1-yl)methanone

(2-chlorophenyl)-(3-ethylsulfonylazetidin-1-yl)methanone (PubChem CID 121164417) has the molecular formula C12H14ClNO3S and a molecular weight of 287.77 g/mol. Its IUPAC name is (2-chlorophenyl)-(3-ethylsulfonylazetidin-1-yl)methanone.

Molecular Properties

Compound Name(2-chlorophenyl)-(3-ethylsulfonylazetidin-1-yl)methanone
PubChem CID121164417
Molecular FormulaC12H14ClNO3S
Molecular Weight287.77 g/mol
Exact Mass287.04
IUPAC Name(2-chlorophenyl)-(3-ethylsulfonylazetidin-1-yl)methanone
SMILESCCS(=O)(=O)C1CN(C(=O)c2ccccc2Cl)C1
InChIInChI=1S/C12H14ClNO3S/c1-2-18(16,17)9-7-14(8-9)12(15)10-5-3-4-6-11(10)13/h3-6,9H,2,7-8H2,1H3
InChIKeyBBKJCDKEUPDZMH-UHFFFAOYSA-N
XLogP1.60
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.77
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2-chlorophenyl)-(3-cyclohexylsulfonylazetidin-1-yl)methanone
CID 71809328
[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-(3-ethylsulfonylazetidin-1-yl)methanone
CID 121164338
(2-chlorophenyl)-(2,6-dimethylmorpholin-4-yl)methanone
CID 3516702
(2-chlorophenyl)-[4-(2-methoxyethyl)-3,5-dimethylpiperazin-1-yl]methanone
CID 110290214
(2-methylphenyl)-[3-(2-methylpropylsulfonyl)azetidin-1-yl]methanone
CID 72718948
[3-(2-methylpropylsulfonyl)azetidin-1-yl]-(2-methylsulfanylphenyl)methanone
CID 90594114
(2-chlorophenyl)-(4-ethylsulfonyl-1,4-diazepan-1-yl)methanone
CID 110798797
(2-chlorophenyl)-(4-propan-2-ylpiperidin-1-yl)methanone
CID 21025470
(2-chlorophenyl)-[(3S)-3-methylpiperidin-1-yl]methanone
CID 668837
[(3R,5R)-3,5-bis(trifluoromethyl)piperidin-1-yl]-(2-chlorophenyl)methanone
CID 125129733
(2-chlorophenyl)-[(3R)-3-methylpiperazin-1-yl]methanone
CID 81427998
(2-chlorophenyl)-[4-(3,5-dimethylpiperidin-1-yl)sulfonylpiperazin-1-yl]methanone
CID 42947009

Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl)-(3-ethylsulfonylazetidin-1-yl)methanone?
The IUPAC name of (2-chlorophenyl)-(3-ethylsulfonylazetidin-1-yl)methanone (CID 121164417) is (2-chlorophenyl)-(3-ethylsulfonylazetidin-1-yl)methanone.
What is the SMILES notation for (2-chlorophenyl)-(3-ethylsulfonylazetidin-1-yl)methanone?
The canonical SMILES for (2-chlorophenyl)-(3-ethylsulfonylazetidin-1-yl)methanone is CCS(=O)(=O)C1CN(C(=O)c2ccccc2Cl)C1.
What is the InChIKey of (2-chlorophenyl)-(3-ethylsulfonylazetidin-1-yl)methanone?
The InChIKey is BBKJCDKEUPDZMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO3S/c1-2-18(16,17)9-7-14(8-9)12(15)10-5-3-4-6-11(10)13/h3-6,9H,2,7-8H2,1H3.
What are the key properties of (2-chlorophenyl)-(3-ethylsulfonylazetidin-1-yl)methanone?
(2-chlorophenyl)-(3-ethylsulfonylazetidin-1-yl)methanone has a molecular weight of 287.77 g/mol, XLogP of 1.60, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl)-(3-ethylsulfonylazetidin-1-yl)methanone is sourced from PubChem (CID 121164417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).