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

C21H23N3O5S — CID 26867470

IUPAC(E)-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(2-nitrophenyl)prop-2-en-1-one
SMILESCc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)/C=C/c3ccccc3[N+](=O)[O-])CC2)c1
InChIInChI=1S/C21H23N3O5S/c1-16-7-8-17(2)20(15-16)30(28,29)23-13-11-22(12-14-23)21(25)10-9-18-5-3-4-6-19(18)24(26)27/h3-10,15H,11-14H2,1-2H3/b10-9+
InChIKeyJGEVSLFJABJBCD-MDZDMXLPSA-N
MW429.50 g/mol
LogP2.76
Rot. Bonds5

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

(E)-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(2-nitrophenyl)prop-2-en-1-one (PubChem CID 26867470) has the molecular formula C21H23N3O5S and a molecular weight of 429.50 g/mol. Its IUPAC name is (E)-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(2-nitrophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(2-nitrophenyl)prop-2-en-1-one
PubChem CID26867470
Molecular FormulaC21H23N3O5S
Molecular Weight429.50 g/mol
Exact Mass429.14
IUPAC Name(E)-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(2-nitrophenyl)prop-2-en-1-one
SMILESCc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)/C=C/c3ccccc3[N+](=O)[O-])CC2)c1
InChIInChI=1S/C21H23N3O5S/c1-16-7-8-17(2)20(15-16)30(28,29)23-13-11-22(12-14-23)21(25)10-9-18-5-3-4-6-19(18)24(26)27/h3-10,15H,11-14H2,1-2H3/b10-9+
InChIKeyJGEVSLFJABJBCD-MDZDMXLPSA-N
XLogP2.76
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(2-methylphenyl)prop-2-en-1-one
CID 24634805
(E)-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-3-(2,4,5-trimethylphenyl)prop-2-en-1-one
CID 38909695
1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-3-phenylprop-2-en-1-one
CID 78780076
3-(2-nitrophenyl)-1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 78781033
(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-(5-methylthiophen-2-yl)prop-2-en-1-one
CID 9428236
(E)-3-(2-nitrophenyl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)prop-2-en-1-one
CID 9496453
(E)-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(furan-2-yl)prop-2-en-1-one
CID 7998231
3-(3-chlorophenyl)-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 78780077
(2,5-dimethylphenyl)-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 8924609
1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 74511507
(E)-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 26868463

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(2-nitrophenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(2-nitrophenyl)prop-2-en-1-one (CID 26867470) is (E)-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(2-nitrophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(2-nitrophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(2-nitrophenyl)prop-2-en-1-one is Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)/C=C/c3ccccc3[N+](=O)[O-])CC2)c1.
What is the InChIKey of (E)-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(2-nitrophenyl)prop-2-en-1-one?
The InChIKey is JGEVSLFJABJBCD-MDZDMXLPSA-N. The full InChI is InChI=1S/C21H23N3O5S/c1-16-7-8-17(2)20(15-16)30(28,29)23-13-11-22(12-14-23)21(25)10-9-18-5-3-4-6-19(18)24(26)27/h3-10,15H,11-14H2,1-2H3/b10-9+.
What are the key properties of (E)-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(2-nitrophenyl)prop-2-en-1-one?
(E)-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(2-nitrophenyl)prop-2-en-1-one has a molecular weight of 429.50 g/mol, XLogP of 2.76, 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-(2-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 26867470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).