(E)-3-(4-chlorophenyl)-1-[3-(4-methoxyphenyl)sulfonylazetidin-1-yl]prop-2-en-1-one

C19H18ClNO4S — CID 90593471

IUPAC(E)-3-(4-chlorophenyl)-1-[3-(4-methoxyphenyl)sulfonylazetidin-1-yl]prop-2-en-1-one
SMILESCOc1ccc(S(=O)(=O)C2CN(C(=O)/C=C/c3ccc(Cl)cc3)C2)cc1
InChIInChI=1S/C19H18ClNO4S/c1-25-16-7-9-17(10-8-16)26(23,24)18-12-21(13-18)19(22)11-4-14-2-5-15(20)6-3-14/h2-11,18H,12-13H2,1H3/b11-4+
InChIKeyUCEFHTMCJIMOHB-NYYWCZLTSA-N
MW391.88 g/mol
LogP3.05
Rot. Bonds5

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

(E)-3-(4-chlorophenyl)-1-[3-(4-methoxyphenyl)sulfonylazetidin-1-yl]prop-2-en-1-one (PubChem CID 90593471) has the molecular formula C19H18ClNO4S and a molecular weight of 391.88 g/mol. Its IUPAC name is (E)-3-(4-chlorophenyl)-1-[3-(4-methoxyphenyl)sulfonylazetidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-chlorophenyl)-1-[3-(4-methoxyphenyl)sulfonylazetidin-1-yl]prop-2-en-1-one
PubChem CID90593471
Molecular FormulaC19H18ClNO4S
Molecular Weight391.88 g/mol
Exact Mass391.06
IUPAC Name(E)-3-(4-chlorophenyl)-1-[3-(4-methoxyphenyl)sulfonylazetidin-1-yl]prop-2-en-1-one
SMILESCOc1ccc(S(=O)(=O)C2CN(C(=O)/C=C/c3ccc(Cl)cc3)C2)cc1
InChIInChI=1S/C19H18ClNO4S/c1-25-16-7-9-17(10-8-16)26(23,24)18-12-21(13-18)19(22)11-4-14-2-5-15(20)6-3-14/h2-11,18H,12-13H2,1H3/b11-4+
InChIKeyUCEFHTMCJIMOHB-NYYWCZLTSA-N
XLogP3.05
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.88
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-chlorophenyl)sulfonyl-1-(4-methoxyphenyl)sulfonylazetidine
CID 90595223
N-[(4-chlorophenyl)methyl]-3-(4-methoxyphenyl)sulfonylazetidine-1-carboxamide
CID 90593590
(E)-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 27912646
(E)-1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 90593119
1-(3-aminoazetidin-1-yl)-3-(4-chlorophenyl)prop-2-en-1-one
CID 77061686
(E)-3-(4-chlorophenyl)-1-[3-(2-methylpropylsulfonyl)azetidin-1-yl]prop-2-en-1-one
CID 90594222
(E)-1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]-3-phenylprop-2-en-1-one
CID 73168133
3-(4-chlorophenyl)-1-(3-hydroxyazetidin-1-yl)prop-2-en-1-one
CID 76982610
1-[3-(4-methoxyphenyl)sulfonylazetidin-1-yl]-2,2-dimethylpropan-1-one
CID 90593284
3-(4-chlorophenyl)sulfonyl-N-(2,4-dimethoxyphenyl)azetidine-1-carboxamide
CID 90595136
(E)-3-(4-methoxyphenyl)-1-[(2R,5R)-4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
CID 1009678
(E)-3-(4-methoxyphenyl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 773630

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-chlorophenyl)-1-[3-(4-methoxyphenyl)sulfonylazetidin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(4-chlorophenyl)-1-[3-(4-methoxyphenyl)sulfonylazetidin-1-yl]prop-2-en-1-one (CID 90593471) is (E)-3-(4-chlorophenyl)-1-[3-(4-methoxyphenyl)sulfonylazetidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-chlorophenyl)-1-[3-(4-methoxyphenyl)sulfonylazetidin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-chlorophenyl)-1-[3-(4-methoxyphenyl)sulfonylazetidin-1-yl]prop-2-en-1-one is COc1ccc(S(=O)(=O)C2CN(C(=O)/C=C/c3ccc(Cl)cc3)C2)cc1.
What is the InChIKey of (E)-3-(4-chlorophenyl)-1-[3-(4-methoxyphenyl)sulfonylazetidin-1-yl]prop-2-en-1-one?
The InChIKey is UCEFHTMCJIMOHB-NYYWCZLTSA-N. The full InChI is InChI=1S/C19H18ClNO4S/c1-25-16-7-9-17(10-8-16)26(23,24)18-12-21(13-18)19(22)11-4-14-2-5-15(20)6-3-14/h2-11,18H,12-13H2,1H3/b11-4+.
What are the key properties of (E)-3-(4-chlorophenyl)-1-[3-(4-methoxyphenyl)sulfonylazetidin-1-yl]prop-2-en-1-one?
(E)-3-(4-chlorophenyl)-1-[3-(4-methoxyphenyl)sulfonylazetidin-1-yl]prop-2-en-1-one has a molecular weight of 391.88 g/mol, XLogP of 3.05, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-chlorophenyl)-1-[3-(4-methoxyphenyl)sulfonylazetidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 90593471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).