(E)-3-(3,4-dimethoxyphenyl)-1-[4-(1-methylimidazol-4-yl)sulfonyl-1,4-diazepan-1-yl]prop-2-en-1-one

C20H26N4O5S — CID 117054947

IUPAC(E)-3-(3,4-dimethoxyphenyl)-1-[4-(1-methylimidazol-4-yl)sulfonyl-1,4-diazepan-1-yl]prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)N2CCCN(S(=O)(=O)c3cn(C)cn3)CC2)cc1OC
InChIInChI=1S/C20H26N4O5S/c1-22-14-19(21-15-22)30(26,27)24-10-4-9-23(11-12-24)20(25)8-6-16-5-7-17(28-2)18(13-16)29-3/h5-8,13-15H,4,9-12H2,1-3H3/b8-6+
InChIKeyICJUNTDMOUOUSJ-SOFGYWHQSA-N
MW434.52 g/mol
LogP1.37
Rot. Bonds6

About (E)-3-(3,4-dimethoxyphenyl)-1-[4-(1-methylimidazol-4-yl)sulfonyl-1,4-diazepan-1-yl]prop-2-en-1-one

(E)-3-(3,4-dimethoxyphenyl)-1-[4-(1-methylimidazol-4-yl)sulfonyl-1,4-diazepan-1-yl]prop-2-en-1-one (PubChem CID 117054947) has the molecular formula C20H26N4O5S and a molecular weight of 434.52 g/mol. Its IUPAC name is (E)-3-(3,4-dimethoxyphenyl)-1-[4-(1-methylimidazol-4-yl)sulfonyl-1,4-diazepan-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3,4-dimethoxyphenyl)-1-[4-(1-methylimidazol-4-yl)sulfonyl-1,4-diazepan-1-yl]prop-2-en-1-one
PubChem CID117054947
Molecular FormulaC20H26N4O5S
Molecular Weight434.52 g/mol
Exact Mass434.16
IUPAC Name(E)-3-(3,4-dimethoxyphenyl)-1-[4-(1-methylimidazol-4-yl)sulfonyl-1,4-diazepan-1-yl]prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)N2CCCN(S(=O)(=O)c3cn(C)cn3)CC2)cc1OC
InChIInChI=1S/C20H26N4O5S/c1-22-14-19(21-15-22)30(26,27)24-10-4-9-23(11-12-24)20(25)8-6-16-5-7-17(28-2)18(13-16)29-3/h5-8,13-15H,4,9-12H2,1-3H3/b8-6+
InChIKeyICJUNTDMOUOUSJ-SOFGYWHQSA-N
XLogP1.37
TPSA93.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(3,4-dimethoxyphenyl)-1-[4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 71843475
1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 4045785
3-(3,4-dimethoxyphenyl)-1-[4-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]prop-2-en-1-one
CID 4690668
(E)-1-[4-(1,2-dimethylimidazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 117054934
(E)-1-(4-acetylpiperazin-1-yl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 35741568
(E)-1-[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 26872326
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]prop-2-en-1-one
CID 26470016
(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]prop-2-en-1-one
CID 17430971
(E)-1-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-3-pyridin-4-ylprop-2-en-1-one
CID 39443903
(E)-2-methyl-1-[4-(1-methylimidazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-3-phenylprop-2-en-1-one
CID 117054955
(E)-3-(3,4-dimethoxyphenyl)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]prop-2-en-1-one
CID 27492554
(E)-3-(4-butoxy-3-methoxyphenyl)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 26868796

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-1-[4-(1-methylimidazol-4-yl)sulfonyl-1,4-diazepan-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-1-[4-(1-methylimidazol-4-yl)sulfonyl-1,4-diazepan-1-yl]prop-2-en-1-one (CID 117054947) is (E)-3-(3,4-dimethoxyphenyl)-1-[4-(1-methylimidazol-4-yl)sulfonyl-1,4-diazepan-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3,4-dimethoxyphenyl)-1-[4-(1-methylimidazol-4-yl)sulfonyl-1,4-diazepan-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(3,4-dimethoxyphenyl)-1-[4-(1-methylimidazol-4-yl)sulfonyl-1,4-diazepan-1-yl]prop-2-en-1-one is COc1ccc(/C=C/C(=O)N2CCCN(S(=O)(=O)c3cn(C)cn3)CC2)cc1OC.
What is the InChIKey of (E)-3-(3,4-dimethoxyphenyl)-1-[4-(1-methylimidazol-4-yl)sulfonyl-1,4-diazepan-1-yl]prop-2-en-1-one?
The InChIKey is ICJUNTDMOUOUSJ-SOFGYWHQSA-N. The full InChI is InChI=1S/C20H26N4O5S/c1-22-14-19(21-15-22)30(26,27)24-10-4-9-23(11-12-24)20(25)8-6-16-5-7-17(28-2)18(13-16)29-3/h5-8,13-15H,4,9-12H2,1-3H3/b8-6+.
What are the key properties of (E)-3-(3,4-dimethoxyphenyl)-1-[4-(1-methylimidazol-4-yl)sulfonyl-1,4-diazepan-1-yl]prop-2-en-1-one?
(E)-3-(3,4-dimethoxyphenyl)-1-[4-(1-methylimidazol-4-yl)sulfonyl-1,4-diazepan-1-yl]prop-2-en-1-one has a molecular weight of 434.52 g/mol, XLogP of 1.37, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dimethoxyphenyl)-1-[4-(1-methylimidazol-4-yl)sulfonyl-1,4-diazepan-1-yl]prop-2-en-1-one is sourced from PubChem (CID 117054947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).