(E)-3-(4-chlorophenyl)-1-[3-(2-methylpropylsulfonyl)azetidin-1-yl]prop-2-en-1-one

C16H20ClNO3S — CID 90594222

IUPAC(E)-3-(4-chlorophenyl)-1-[3-(2-methylpropylsulfonyl)azetidin-1-yl]prop-2-en-1-one
SMILESCC(C)CS(=O)(=O)C1CN(C(=O)/C=C/c2ccc(Cl)cc2)C1
InChIInChI=1S/C16H20ClNO3S/c1-12(2)11-22(20,21)15-9-18(10-15)16(19)8-5-13-3-6-14(17)7-4-13/h3-8,12,15H,9-11H2,1-2H3/b8-5+
InChIKeyKTPABKOSRSDVSA-VMPITWQZSA-N
MW341.86 g/mol
LogP2.63
Rot. Bonds5

About (E)-3-(4-chlorophenyl)-1-[3-(2-methylpropylsulfonyl)azetidin-1-yl]prop-2-en-1-one

(E)-3-(4-chlorophenyl)-1-[3-(2-methylpropylsulfonyl)azetidin-1-yl]prop-2-en-1-one (PubChem CID 90594222) has the molecular formula C16H20ClNO3S and a molecular weight of 341.86 g/mol. Its IUPAC name is (E)-3-(4-chlorophenyl)-1-[3-(2-methylpropylsulfonyl)azetidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-chlorophenyl)-1-[3-(2-methylpropylsulfonyl)azetidin-1-yl]prop-2-en-1-one
PubChem CID90594222
Molecular FormulaC16H20ClNO3S
Molecular Weight341.86 g/mol
Exact Mass341.09
IUPAC Name(E)-3-(4-chlorophenyl)-1-[3-(2-methylpropylsulfonyl)azetidin-1-yl]prop-2-en-1-one
SMILESCC(C)CS(=O)(=O)C1CN(C(=O)/C=C/c2ccc(Cl)cc2)C1
InChIInChI=1S/C16H20ClNO3S/c1-12(2)11-22(20,21)15-9-18(10-15)16(19)8-5-13-3-6-14(17)7-4-13/h3-8,12,15H,9-11H2,1-2H3/b8-5+
InChIKeyKTPABKOSRSDVSA-VMPITWQZSA-N
XLogP2.63
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.86
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(4-chlorophenyl)-1-[3-(furan-2-ylmethylsulfonyl)azetidin-1-yl]prop-2-en-1-one
CID 90594584
(E)-1-[4-(2-methylpropylsulfonyl)piperidin-1-yl]-3-phenylprop-2-en-1-one
CID 90589981
3-(4-chlorophenyl)-1-(3-hydroxyazetidin-1-yl)prop-2-en-1-one
CID 76982610
1-(4-chlorophenyl)sulfonyl-3-(2-methylpropylsulfonyl)azetidine
CID 90594382
1-(3-aminoazetidin-1-yl)-3-(4-chlorophenyl)prop-2-en-1-one
CID 77061686
(E)-3-(4-chlorophenyl)-1-[3-(4-methoxyphenyl)sulfonylazetidin-1-yl]prop-2-en-1-one
CID 90593471
(E)-3-(4-chlorophenyl)-1-[4-(hydroxymethyl)piperidin-1-yl]prop-2-en-1-one
CID 54878379
(E)-1-[3-(aminomethyl)pyrrolidin-1-yl]-3-(4-chlorophenyl)prop-2-en-1-one
CID 62064087
(4-chlorophenyl)-[4-(2-methylpropylsulfonyl)piperidin-1-yl]methanone
CID 90589993
3-(4-chlorophenyl)-1-(4-methylpiperidin-1-yl)prop-2-en-1-one
CID 809689
1-[3-(2-methylpropylsulfonyl)azetidin-1-yl]ethanone
CID 90594084
(E)-1-[(3R)-3-aminopyrrolidin-1-yl]-3-(4-chlorophenyl)prop-2-en-1-one
CID 81468865

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-chlorophenyl)-1-[3-(2-methylpropylsulfonyl)azetidin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(4-chlorophenyl)-1-[3-(2-methylpropylsulfonyl)azetidin-1-yl]prop-2-en-1-one (CID 90594222) is (E)-3-(4-chlorophenyl)-1-[3-(2-methylpropylsulfonyl)azetidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-chlorophenyl)-1-[3-(2-methylpropylsulfonyl)azetidin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-chlorophenyl)-1-[3-(2-methylpropylsulfonyl)azetidin-1-yl]prop-2-en-1-one is CC(C)CS(=O)(=O)C1CN(C(=O)/C=C/c2ccc(Cl)cc2)C1.
What is the InChIKey of (E)-3-(4-chlorophenyl)-1-[3-(2-methylpropylsulfonyl)azetidin-1-yl]prop-2-en-1-one?
The InChIKey is KTPABKOSRSDVSA-VMPITWQZSA-N. The full InChI is InChI=1S/C16H20ClNO3S/c1-12(2)11-22(20,21)15-9-18(10-15)16(19)8-5-13-3-6-14(17)7-4-13/h3-8,12,15H,9-11H2,1-2H3/b8-5+.
What are the key properties of (E)-3-(4-chlorophenyl)-1-[3-(2-methylpropylsulfonyl)azetidin-1-yl]prop-2-en-1-one?
(E)-3-(4-chlorophenyl)-1-[3-(2-methylpropylsulfonyl)azetidin-1-yl]prop-2-en-1-one has a molecular weight of 341.86 g/mol, XLogP of 2.63, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-chlorophenyl)-1-[3-(2-methylpropylsulfonyl)azetidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 90594222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).