(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]prop-2-en-1-one

C22H23F3N2O5S — CID 26470016

IUPAC(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]prop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)N2CCCN(S(=O)(=O)c3ccc(F)cc3)CC2)ccc1OC(F)F
InChIInChI=1S/C22H23F3N2O5S/c1-31-20-15-16(3-9-19(20)32-22(24)25)4-10-21(28)26-11-2-12-27(14-13-26)33(29,30)18-7-5-17(23)6-8-18/h3-10,15,22H,2,11-14H2,1H3/b10-4+
InChIKeyAJJHIXPWPHAQMT-ONNFQVAWSA-N
MW484.50 g/mol
LogP3.37
Rot. Bonds7

About (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]prop-2-en-1-one

(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]prop-2-en-1-one (PubChem CID 26470016) has the molecular formula C22H23F3N2O5S and a molecular weight of 484.50 g/mol. Its IUPAC name is (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]prop-2-en-1-one
PubChem CID26470016
Molecular FormulaC22H23F3N2O5S
Molecular Weight484.50 g/mol
Exact Mass484.13
IUPAC Name(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]prop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)N2CCCN(S(=O)(=O)c3ccc(F)cc3)CC2)ccc1OC(F)F
InChIInChI=1S/C22H23F3N2O5S/c1-31-20-15-16(3-9-19(20)32-22(24)25)4-10-21(28)26-11-2-12-27(14-13-26)33(29,30)18-7-5-17(23)6-8-18/h3-10,15,22H,2,11-14H2,1H3/b10-4+
InChIKeyAJJHIXPWPHAQMT-ONNFQVAWSA-N
XLogP3.37
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.50
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 4045785
(E)-3-(1,3-benzodioxol-5-yl)-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]prop-2-en-1-one
CID 31793807
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]prop-2-en-1-one
CID 8713173
3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-[4-(piperidine-1-carbonyl)piperidin-1-yl]prop-2-en-1-one
CID 75127569
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-[4-(2-hydroxyethyl)piperazin-1-yl]prop-2-en-1-one
CID 78838074
3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-(3-methylpiperidin-1-yl)prop-2-en-1-one
CID 102603214
(E)-3-(3,4-dimethoxyphenyl)-1-[4-(1-methylimidazol-4-yl)sulfonyl-1,4-diazepan-1-yl]prop-2-en-1-one
CID 117054947
(E)-3-(4-butoxy-3-methoxyphenyl)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 26868796
2-(5-chloro-2-methoxyphenyl)-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanone
CID 24552289
(5-fluoro-2-methoxyphenyl)-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methanone
CID 31117130
3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(3-piperidin-1-ylsulfonylphenyl)prop-2-enamide
CID 3646487
(E)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 8924675

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]prop-2-en-1-one (CID 26470016) is (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]prop-2-en-1-one is COc1cc(/C=C/C(=O)N2CCCN(S(=O)(=O)c3ccc(F)cc3)CC2)ccc1OC(F)F.
What is the InChIKey of (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]prop-2-en-1-one?
The InChIKey is AJJHIXPWPHAQMT-ONNFQVAWSA-N. The full InChI is InChI=1S/C22H23F3N2O5S/c1-31-20-15-16(3-9-19(20)32-22(24)25)4-10-21(28)26-11-2-12-27(14-13-26)33(29,30)18-7-5-17(23)6-8-18/h3-10,15,22H,2,11-14H2,1H3/b10-4+.
What are the key properties of (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]prop-2-en-1-one?
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]prop-2-en-1-one has a molecular weight of 484.50 g/mol, XLogP of 3.37, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]prop-2-en-1-one is sourced from PubChem (CID 26470016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).