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

C19H22N2O4S — CID 7998231

IUPAC(E)-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(furan-2-yl)prop-2-en-1-one
SMILESCc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)/C=C/c3ccco3)CC2)c1
InChIInChI=1S/C19H22N2O4S/c1-15-5-6-16(2)18(14-15)26(23,24)21-11-9-20(10-12-21)19(22)8-7-17-4-3-13-25-17/h3-8,13-14H,9-12H2,1-2H3/b8-7+
InChIKeyYVWZALFIIUFBHL-BQYQJAHWSA-N
MW374.46 g/mol
LogP2.44
Rot. Bonds4

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

(E)-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(furan-2-yl)prop-2-en-1-one (PubChem CID 7998231) has the molecular formula C19H22N2O4S and a molecular weight of 374.46 g/mol. Its IUPAC name is (E)-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(furan-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(furan-2-yl)prop-2-en-1-one
PubChem CID7998231
Molecular FormulaC19H22N2O4S
Molecular Weight374.46 g/mol
Exact Mass374.13
IUPAC Name(E)-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(furan-2-yl)prop-2-en-1-one
SMILESCc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)/C=C/c3ccco3)CC2)c1
InChIInChI=1S/C19H22N2O4S/c1-15-5-6-16(2)18(14-15)26(23,24)21-11-9-20(10-12-21)19(22)8-7-17-4-3-13-25-17/h3-8,13-14H,9-12H2,1-2H3/b8-7+
InChIKeyYVWZALFIIUFBHL-BQYQJAHWSA-N
XLogP2.44
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 52.44
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

(E)-3-(furan-2-yl)-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 8924368
(E)-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(2-methylphenyl)prop-2-en-1-one
CID 24634805
(E)-3-(furan-2-yl)-1-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]prop-2-en-1-one
CID 17485902
(E)-3-(furan-2-yl)-1-(4-methylsulfonylpiperazin-1-yl)prop-2-en-1-one
CID 45497154
(E)-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(5-methylthiophen-2-yl)prop-2-en-1-one
CID 9428236
3-(furan-2-yl)-1-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 4780868
(E)-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(7-methoxy-1-benzofuran-2-yl)prop-2-en-1-one
CID 24608199
2-[4-[(E)-3-(furan-2-yl)prop-2-enoyl]piperazin-1-yl]sulfonylbenzonitrile
CID 6215093
(E)-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(2-nitrophenyl)prop-2-en-1-one
CID 26867470
3-(furan-2-yl)-1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 78288616
1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-3-(furan-2-yl)prop-2-en-1-one
CID 4805717
(E)-1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-(furan-2-yl)prop-2-en-1-one
CID 6215537

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(furan-2-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(furan-2-yl)prop-2-en-1-one (CID 7998231) is (E)-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(furan-2-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(furan-2-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(furan-2-yl)prop-2-en-1-one is Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)/C=C/c3ccco3)CC2)c1.
What is the InChIKey of (E)-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(furan-2-yl)prop-2-en-1-one?
The InChIKey is YVWZALFIIUFBHL-BQYQJAHWSA-N. The full InChI is InChI=1S/C19H22N2O4S/c1-15-5-6-16(2)18(14-15)26(23,24)21-11-9-20(10-12-21)19(22)8-7-17-4-3-13-25-17/h3-8,13-14H,9-12H2,1-2H3/b8-7+.
What are the key properties of (E)-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(furan-2-yl)prop-2-en-1-one?
(E)-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(furan-2-yl)prop-2-en-1-one has a molecular weight of 374.46 g/mol, XLogP of 2.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(furan-2-yl)prop-2-en-1-one is sourced from PubChem (CID 7998231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).