(E)-1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

C21H22FNO6S — CID 90593119

IUPAC(E)-1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)N2CC(S(=O)(=O)c3ccc(F)cc3)C2)cc(OC)c1OC
InChIInChI=1S/C21H22FNO6S/c1-27-18-10-14(11-19(28-2)21(18)29-3)4-9-20(24)23-12-17(13-23)30(25,26)16-7-5-15(22)6-8-16/h4-11,17H,12-13H2,1-3H3/b9-4+
InChIKeyMOTUUOHPKPQWPQ-RUDMXATFSA-N
MW435.47 g/mol
LogP2.55
Rot. Bonds7

About (E)-1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

(E)-1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (PubChem CID 90593119) has the molecular formula C21H22FNO6S and a molecular weight of 435.47 g/mol. Its IUPAC name is (E)-1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
PubChem CID90593119
Molecular FormulaC21H22FNO6S
Molecular Weight435.47 g/mol
Exact Mass435.12
IUPAC Name(E)-1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)N2CC(S(=O)(=O)c3ccc(F)cc3)C2)cc(OC)c1OC
InChIInChI=1S/C21H22FNO6S/c1-27-18-10-14(11-19(28-2)21(18)29-3)4-9-20(24)23-12-17(13-23)30(25,26)16-7-5-15(22)6-8-16/h4-11,17H,12-13H2,1-3H3/b9-4+
InChIKeyMOTUUOHPKPQWPQ-RUDMXATFSA-N
XLogP2.55
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.47
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]-3-phenylprop-2-en-1-one
CID 73168133
(E)-1-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 26381450
(E)-3-(4-chlorophenyl)-1-[3-(4-methoxyphenyl)sulfonylazetidin-1-yl]prop-2-en-1-one
CID 90593471
(E)-1-(4-methylsulfonylpiperidin-1-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 90585187
3-(3,4,5-trimethoxyphenyl)-1-[6-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-1,6-diazecan-1-yl]prop-2-en-1-one
CID 162851522
N-(2,3-dimethoxyphenyl)-3-(4-fluorophenyl)sulfonylazetidine-1-carboxamide
CID 90593176
(E)-1-piperidin-1-yl-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 1051540
1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]ethanone
CID 71809175
3-(4-fluorophenyl)sulfonyl-N-(2-methoxyphenyl)azetidine-1-carboxamide
CID 90593173
3-(3-chloro-4,5-dimethoxyphenyl)-1-(3,5-dimethylpiperazin-1-yl)prop-2-en-1-one
CID 126773903
1-(3-fluoro-4-methoxyphenyl)sulfonyl-3-(4-fluorophenyl)sulfonylazetidine
CID 90593207
2-(3,4-dimethoxyphenyl)-1-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]ethanone
CID 90589610

Frequently Asked Questions

What is the IUPAC name of (E)-1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (CID 90593119) is (E)-1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is COc1cc(/C=C/C(=O)N2CC(S(=O)(=O)c3ccc(F)cc3)C2)cc(OC)c1OC.
What is the InChIKey of (E)-1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The InChIKey is MOTUUOHPKPQWPQ-RUDMXATFSA-N. The full InChI is InChI=1S/C21H22FNO6S/c1-27-18-10-14(11-19(28-2)21(18)29-3)4-9-20(24)23-12-17(13-23)30(25,26)16-7-5-15(22)6-8-16/h4-11,17H,12-13H2,1-3H3/b9-4+.
What are the key properties of (E)-1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
(E)-1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one has a molecular weight of 435.47 g/mol, XLogP of 2.55, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 90593119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).