[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3-(3-nitrophenyl)prop-2-enoate

C23H25N3O7S — CID 71953849

IUPAC[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3-(3-nitrophenyl)prop-2-enoate
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)C=Cc3cccc([N+](=O)[O-])c3)CC2)c(C)c1
InChIInChI=1S/C23H25N3O7S/c1-17-6-8-21(18(2)14-17)34(31,32)25-12-10-24(11-13-25)22(27)16-33-23(28)9-7-19-4-3-5-20(15-19)26(29)30/h3-9,14-15H,10-13,16H2,1-2H3
InChIKeyZSCQNGIUZOPOHC-UHFFFAOYSA-N
MW487.53 g/mol
LogP2.30
Rot. Bonds7

About [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3-(3-nitrophenyl)prop-2-enoate

[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3-(3-nitrophenyl)prop-2-enoate (PubChem CID 71953849) has the molecular formula C23H25N3O7S and a molecular weight of 487.53 g/mol. Its IUPAC name is [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3-(3-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3-(3-nitrophenyl)prop-2-enoate
PubChem CID71953849
Molecular FormulaC23H25N3O7S
Molecular Weight487.53 g/mol
Exact Mass487.14
IUPAC Name[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3-(3-nitrophenyl)prop-2-enoate
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)C=Cc3cccc([N+](=O)[O-])c3)CC2)c(C)c1
InChIInChI=1S/C23H25N3O7S/c1-17-6-8-21(18(2)14-17)34(31,32)25-12-10-24(11-13-25)22(27)16-33-23(28)9-7-19-4-3-5-20(15-19)26(29)30/h3-9,14-15H,10-13,16H2,1-2H3
InChIKeyZSCQNGIUZOPOHC-UHFFFAOYSA-N
XLogP2.30
TPSA127.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.53
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 71954136
[2-(azocan-1-yl)-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 9290974
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 2568118
[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate
CID 3947658
[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 71954023
[2-(2,5-dimethylphenyl)-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 2567389
[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate
CID 42965375
(E)-3-(3-methylphenyl)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 9496290
[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 4244380
[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 7228982
1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-2-(4-methylphenoxy)ethanone
CID 38085460
3-(3-chlorophenyl)-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 78780077

Frequently Asked Questions

What is the IUPAC name of [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3-(3-nitrophenyl)prop-2-enoate?
The IUPAC name of [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3-(3-nitrophenyl)prop-2-enoate (CID 71953849) is [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3-(3-nitrophenyl)prop-2-enoate.
What is the SMILES notation for [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3-(3-nitrophenyl)prop-2-enoate?
The canonical SMILES for [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3-(3-nitrophenyl)prop-2-enoate is Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)C=Cc3cccc([N+](=O)[O-])c3)CC2)c(C)c1.
What is the InChIKey of [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3-(3-nitrophenyl)prop-2-enoate?
The InChIKey is ZSCQNGIUZOPOHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O7S/c1-17-6-8-21(18(2)14-17)34(31,32)25-12-10-24(11-13-25)22(27)16-33-23(28)9-7-19-4-3-5-20(15-19)26(29)30/h3-9,14-15H,10-13,16H2,1-2H3.
What are the key properties of [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3-(3-nitrophenyl)prop-2-enoate?
[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3-(3-nitrophenyl)prop-2-enoate has a molecular weight of 487.53 g/mol, XLogP of 2.30, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3-(3-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 71953849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).