[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-(1-phenyl-3-thiophen-2-ylpyrazol-5-yl)methanone

C26H26N4O3S2 — CID 24687437

IUPAC[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-(1-phenyl-3-thiophen-2-ylpyrazol-5-yl)methanone
SMILESCc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)c3cc(-c4cccs4)nn3-c3ccccc3)CC2)c1
InChIInChI=1S/C26H26N4O3S2/c1-19-10-11-20(2)25(17-19)35(32,33)29-14-12-28(13-15-29)26(31)23-18-22(24-9-6-16-34-24)27-30(23)21-7-4-3-5-8-21/h3-11,16-18H,12-15H2,1-2H3
InChIKeyBHMWPPJQAQLRMR-UHFFFAOYSA-N
MW506.65 g/mol
LogP4.36
Rot. Bonds5

About [4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-(1-phenyl-3-thiophen-2-ylpyrazol-5-yl)methanone

[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-(1-phenyl-3-thiophen-2-ylpyrazol-5-yl)methanone (PubChem CID 24687437) has the molecular formula C26H26N4O3S2 and a molecular weight of 506.65 g/mol. Its IUPAC name is [4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-(1-phenyl-3-thiophen-2-ylpyrazol-5-yl)methanone.

Molecular Properties

Compound Name[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-(1-phenyl-3-thiophen-2-ylpyrazol-5-yl)methanone
PubChem CID24687437
Molecular FormulaC26H26N4O3S2
Molecular Weight506.65 g/mol
Exact Mass506.14
IUPAC Name[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-(1-phenyl-3-thiophen-2-ylpyrazol-5-yl)methanone
SMILESCc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)c3cc(-c4cccs4)nn3-c3ccccc3)CC2)c1
InChIInChI=1S/C26H26N4O3S2/c1-19-10-11-20(2)25(17-19)35(32,33)29-14-12-28(13-15-29)26(31)23-18-22(24-9-6-16-34-24)27-30(23)21-7-4-3-5-8-21/h3-11,16-18H,12-15H2,1-2H3
InChIKeyBHMWPPJQAQLRMR-UHFFFAOYSA-N
XLogP4.36
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.65
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-(1-phenyl-3-thiophen-2-ylpyrazol-5-yl)methanone?
The IUPAC name of [4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-(1-phenyl-3-thiophen-2-ylpyrazol-5-yl)methanone (CID 24687437) is [4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-(1-phenyl-3-thiophen-2-ylpyrazol-5-yl)methanone.
What is the SMILES notation for [4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-(1-phenyl-3-thiophen-2-ylpyrazol-5-yl)methanone?
The canonical SMILES for [4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-(1-phenyl-3-thiophen-2-ylpyrazol-5-yl)methanone is Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)c3cc(-c4cccs4)nn3-c3ccccc3)CC2)c1.
What is the InChIKey of [4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-(1-phenyl-3-thiophen-2-ylpyrazol-5-yl)methanone?
The InChIKey is BHMWPPJQAQLRMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O3S2/c1-19-10-11-20(2)25(17-19)35(32,33)29-14-12-28(13-15-29)26(31)23-18-22(24-9-6-16-34-24)27-30(23)21-7-4-3-5-8-21/h3-11,16-18H,12-15H2,1-2H3.
What are the key properties of [4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-(1-phenyl-3-thiophen-2-ylpyrazol-5-yl)methanone?
[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-(1-phenyl-3-thiophen-2-ylpyrazol-5-yl)methanone has a molecular weight of 506.65 g/mol, XLogP of 4.36, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-(1-phenyl-3-thiophen-2-ylpyrazol-5-yl)methanone is sourced from PubChem (CID 24687437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).