(E)-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(7-methoxy-1-benzofuran-2-yl)prop-2-en-1-one

C24H26N2O5S — CID 24608199

IUPAC(E)-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(7-methoxy-1-benzofuran-2-yl)prop-2-en-1-one
SMILESCOc1cccc2cc(/C=C/C(=O)N3CCN(S(=O)(=O)c4cc(C)ccc4C)CC3)oc12
InChIInChI=1S/C24H26N2O5S/c1-17-7-8-18(2)22(15-17)32(28,29)26-13-11-25(12-14-26)23(27)10-9-20-16-19-5-4-6-21(30-3)24(19)31-20/h4-10,15-16H,11-14H2,1-3H3/b10-9+
InChIKeyCMRNBNMEXYDRJX-MDZDMXLPSA-N
MW454.55 g/mol
LogP3.60
Rot. Bonds5

About (E)-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(7-methoxy-1-benzofuran-2-yl)prop-2-en-1-one

(E)-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(7-methoxy-1-benzofuran-2-yl)prop-2-en-1-one (PubChem CID 24608199) has the molecular formula C24H26N2O5S and a molecular weight of 454.55 g/mol. Its IUPAC name is (E)-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(7-methoxy-1-benzofuran-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(7-methoxy-1-benzofuran-2-yl)prop-2-en-1-one
PubChem CID24608199
Molecular FormulaC24H26N2O5S
Molecular Weight454.55 g/mol
Exact Mass454.16
IUPAC Name(E)-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(7-methoxy-1-benzofuran-2-yl)prop-2-en-1-one
SMILESCOc1cccc2cc(/C=C/C(=O)N3CCN(S(=O)(=O)c4cc(C)ccc4C)CC3)oc12
InChIInChI=1S/C24H26N2O5S/c1-17-7-8-18(2)22(15-17)32(28,29)26-13-11-25(12-14-26)23(27)10-9-20-16-19-5-4-6-21(30-3)24(19)31-20/h4-10,15-16H,11-14H2,1-3H3/b10-9+
InChIKeyCMRNBNMEXYDRJX-MDZDMXLPSA-N
XLogP3.60
TPSA80.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.55
LogP ≤ 53.60
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

(E)-3-(2,3-dimethoxyphenyl)-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 17488102
(E)-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(furan-2-yl)prop-2-en-1-one
CID 7998231
[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-(7-methoxy-1-benzofuran-2-yl)methanone
CID 78867327
(E)-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(2-methylphenyl)prop-2-en-1-one
CID 24634805
(E)-3-(1-benzofuran-2-yl)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 33315906
(E)-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(5-methylthiophen-2-yl)prop-2-en-1-one
CID 9428236
(E)-3-(1,3-benzoxazol-2-yl)-1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 46817152
(E)-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(2-nitrophenyl)prop-2-en-1-one
CID 26867470
methyl 4-(2,5-dimethylphenyl)sulfonylpiperazine-1-carboxylate
CID 110818496
(Z)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(3-methoxyphenyl)prop-2-en-1-one
CID 2674821
[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-(7-methoxy-1-benzofuran-2-yl)methanone
CID 78868151
(2-methoxyphenyl) (E)-3-(7-methoxy-1-benzofuran-2-yl)prop-2-enoate
CID 24592521

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(7-methoxy-1-benzofuran-2-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(7-methoxy-1-benzofuran-2-yl)prop-2-en-1-one (CID 24608199) is (E)-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(7-methoxy-1-benzofuran-2-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(7-methoxy-1-benzofuran-2-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(7-methoxy-1-benzofuran-2-yl)prop-2-en-1-one is COc1cccc2cc(/C=C/C(=O)N3CCN(S(=O)(=O)c4cc(C)ccc4C)CC3)oc12.
What is the InChIKey of (E)-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(7-methoxy-1-benzofuran-2-yl)prop-2-en-1-one?
The InChIKey is CMRNBNMEXYDRJX-MDZDMXLPSA-N. The full InChI is InChI=1S/C24H26N2O5S/c1-17-7-8-18(2)22(15-17)32(28,29)26-13-11-25(12-14-26)23(27)10-9-20-16-19-5-4-6-21(30-3)24(19)31-20/h4-10,15-16H,11-14H2,1-3H3/b10-9+.
What are the key properties of (E)-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(7-methoxy-1-benzofuran-2-yl)prop-2-en-1-one?
(E)-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(7-methoxy-1-benzofuran-2-yl)prop-2-en-1-one has a molecular weight of 454.55 g/mol, XLogP of 3.60, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(7-methoxy-1-benzofuran-2-yl)prop-2-en-1-one is sourced from PubChem (CID 24608199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).