[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-[3-nitro-4-(1,2,4-triazol-1-yl)phenyl]methanone

C21H22N6O5S — CID 38033262

IUPAC[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-[3-nitro-4-(1,2,4-triazol-1-yl)phenyl]methanone
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(-n4cncn4)c([N+](=O)[O-])c3)CC2)c(C)c1
InChIInChI=1S/C21H22N6O5S/c1-15-3-6-20(16(2)11-15)33(31,32)25-9-7-24(8-10-25)21(28)17-4-5-18(19(12-17)27(29)30)26-14-22-13-23-26/h3-6,11-14H,7-10H2,1-2H3
InChIKeyXETPEHLPMNTYRE-UHFFFAOYSA-N
MW470.51 g/mol
LogP1.94
Rot. Bonds5

About [4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-[3-nitro-4-(1,2,4-triazol-1-yl)phenyl]methanone

[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-[3-nitro-4-(1,2,4-triazol-1-yl)phenyl]methanone (PubChem CID 38033262) has the molecular formula C21H22N6O5S and a molecular weight of 470.51 g/mol. Its IUPAC name is [4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-[3-nitro-4-(1,2,4-triazol-1-yl)phenyl]methanone.

Molecular Properties

Compound Name[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-[3-nitro-4-(1,2,4-triazol-1-yl)phenyl]methanone
PubChem CID38033262
Molecular FormulaC21H22N6O5S
Molecular Weight470.51 g/mol
Exact Mass470.14
IUPAC Name[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-[3-nitro-4-(1,2,4-triazol-1-yl)phenyl]methanone
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(-n4cncn4)c([N+](=O)[O-])c3)CC2)c(C)c1
InChIInChI=1S/C21H22N6O5S/c1-15-3-6-20(16(2)11-15)33(31,32)25-9-7-24(8-10-25)21(28)17-4-5-18(19(12-17)27(29)30)26-14-22-13-23-26/h3-6,11-14H,7-10H2,1-2H3
InChIKeyXETPEHLPMNTYRE-UHFFFAOYSA-N
XLogP1.94
TPSA131.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.51
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-[3-nitro-4-(1,2,4-triazol-1-yl)phenyl]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-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-[3-nitro-4-(1,2,4-triazol-1-yl)phenyl]methanone?
The IUPAC name of [4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-[3-nitro-4-(1,2,4-triazol-1-yl)phenyl]methanone (CID 38033262) is [4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-[3-nitro-4-(1,2,4-triazol-1-yl)phenyl]methanone.
What is the SMILES notation for [4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-[3-nitro-4-(1,2,4-triazol-1-yl)phenyl]methanone?
The canonical SMILES for [4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-[3-nitro-4-(1,2,4-triazol-1-yl)phenyl]methanone is Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(-n4cncn4)c([N+](=O)[O-])c3)CC2)c(C)c1.
What is the InChIKey of [4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-[3-nitro-4-(1,2,4-triazol-1-yl)phenyl]methanone?
The InChIKey is XETPEHLPMNTYRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O5S/c1-15-3-6-20(16(2)11-15)33(31,32)25-9-7-24(8-10-25)21(28)17-4-5-18(19(12-17)27(29)30)26-14-22-13-23-26/h3-6,11-14H,7-10H2,1-2H3.
What are the key properties of [4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-[3-nitro-4-(1,2,4-triazol-1-yl)phenyl]methanone?
[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-[3-nitro-4-(1,2,4-triazol-1-yl)phenyl]methanone has a molecular weight of 470.51 g/mol, XLogP of 1.94, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-[3-nitro-4-(1,2,4-triazol-1-yl)phenyl]methanone is sourced from PubChem (CID 38033262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).