[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-(1H-indazol-3-yl)methanone

C20H22N4O3S — CID 7595448

IUPAC[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-(1H-indazol-3-yl)methanone
SMILESCc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)c3n[nH]c4ccccc34)CC2)c1
InChIInChI=1S/C20H22N4O3S/c1-14-7-8-15(2)18(13-14)28(26,27)24-11-9-23(10-12-24)20(25)19-16-5-3-4-6-17(16)21-22-19/h3-8,13H,9-12H2,1-2H3,(H,21,22)
InChIKeyIEQWWVVMEMMCPJ-UHFFFAOYSA-N
MW398.49 g/mol
LogP2.33
Rot. Bonds3

About [4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-(1H-indazol-3-yl)methanone

[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-(1H-indazol-3-yl)methanone (PubChem CID 7595448) has the molecular formula C20H22N4O3S and a molecular weight of 398.49 g/mol. Its IUPAC name is [4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-(1H-indazol-3-yl)methanone.

Molecular Properties

Compound Name[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-(1H-indazol-3-yl)methanone
PubChem CID7595448
Molecular FormulaC20H22N4O3S
Molecular Weight398.49 g/mol
Exact Mass398.14
IUPAC Name[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-(1H-indazol-3-yl)methanone
SMILESCc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)c3n[nH]c4ccccc34)CC2)c1
InChIInChI=1S/C20H22N4O3S/c1-14-7-8-15(2)18(13-14)28(26,27)24-11-9-23(10-12-24)20(25)19-16-5-3-4-6-17(16)21-22-19/h3-8,13H,9-12H2,1-2H3,(H,21,22)
InChIKeyIEQWWVVMEMMCPJ-UHFFFAOYSA-N
XLogP2.33
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-(1H-indazol-3-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-(1H-indazol-3-yl)methanone?
The IUPAC name of [4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-(1H-indazol-3-yl)methanone (CID 7595448) is [4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-(1H-indazol-3-yl)methanone.
What is the SMILES notation for [4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-(1H-indazol-3-yl)methanone?
The canonical SMILES for [4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-(1H-indazol-3-yl)methanone is Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)c3n[nH]c4ccccc34)CC2)c1.
What is the InChIKey of [4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-(1H-indazol-3-yl)methanone?
The InChIKey is IEQWWVVMEMMCPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3S/c1-14-7-8-15(2)18(13-14)28(26,27)24-11-9-23(10-12-24)20(25)19-16-5-3-4-6-17(16)21-22-19/h3-8,13H,9-12H2,1-2H3,(H,21,22).
What are the key properties of [4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-(1H-indazol-3-yl)methanone?
[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-(1H-indazol-3-yl)methanone has a molecular weight of 398.49 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-(1H-indazol-3-yl)methanone is sourced from PubChem (CID 7595448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).