1-[4-[4-[3-nitro-4-(1,2,4-triazol-1-yl)benzoyl]piperazin-1-yl]sulfonylphenyl]ethanone

C21H20N6O6S — CID 26809209

IUPAC1-[4-[4-[3-nitro-4-(1,2,4-triazol-1-yl)benzoyl]piperazin-1-yl]sulfonylphenyl]ethanone
SMILESCC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(-n4cncn4)c([N+](=O)[O-])c3)CC2)cc1
InChIInChI=1S/C21H20N6O6S/c1-15(28)16-2-5-18(6-3-16)34(32,33)25-10-8-24(9-11-25)21(29)17-4-7-19(20(12-17)27(30)31)26-14-22-13-23-26/h2-7,12-14H,8-11H2,1H3
InChIKeyAMWOLUWIMZESSU-UHFFFAOYSA-N
MW484.49 g/mol
LogP1.52
Rot. Bonds6

About 1-[4-[4-[3-nitro-4-(1,2,4-triazol-1-yl)benzoyl]piperazin-1-yl]sulfonylphenyl]ethanone

1-[4-[4-[3-nitro-4-(1,2,4-triazol-1-yl)benzoyl]piperazin-1-yl]sulfonylphenyl]ethanone (PubChem CID 26809209) has the molecular formula C21H20N6O6S and a molecular weight of 484.49 g/mol. Its IUPAC name is 1-[4-[4-[3-nitro-4-(1,2,4-triazol-1-yl)benzoyl]piperazin-1-yl]sulfonylphenyl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[3-nitro-4-(1,2,4-triazol-1-yl)benzoyl]piperazin-1-yl]sulfonylphenyl]ethanone
PubChem CID26809209
Molecular FormulaC21H20N6O6S
Molecular Weight484.49 g/mol
Exact Mass484.12
IUPAC Name1-[4-[4-[3-nitro-4-(1,2,4-triazol-1-yl)benzoyl]piperazin-1-yl]sulfonylphenyl]ethanone
SMILESCC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(-n4cncn4)c([N+](=O)[O-])c3)CC2)cc1
InChIInChI=1S/C21H20N6O6S/c1-15(28)16-2-5-18(6-3-16)34(32,33)25-10-8-24(9-11-25)21(29)17-4-7-19(20(12-17)27(30)31)26-14-22-13-23-26/h2-7,12-14H,8-11H2,1H3
InChIKeyAMWOLUWIMZESSU-UHFFFAOYSA-N
XLogP1.52
TPSA148.61 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.49
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[3-nitro-4-(1,2,4-triazol-1-yl)benzoyl]piperazin-1-yl]sulfonylphenyl]ethanone?
The IUPAC name of 1-[4-[4-[3-nitro-4-(1,2,4-triazol-1-yl)benzoyl]piperazin-1-yl]sulfonylphenyl]ethanone (CID 26809209) is 1-[4-[4-[3-nitro-4-(1,2,4-triazol-1-yl)benzoyl]piperazin-1-yl]sulfonylphenyl]ethanone.
What is the SMILES notation for 1-[4-[4-[3-nitro-4-(1,2,4-triazol-1-yl)benzoyl]piperazin-1-yl]sulfonylphenyl]ethanone?
The canonical SMILES for 1-[4-[4-[3-nitro-4-(1,2,4-triazol-1-yl)benzoyl]piperazin-1-yl]sulfonylphenyl]ethanone is CC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(-n4cncn4)c([N+](=O)[O-])c3)CC2)cc1.
What is the InChIKey of 1-[4-[4-[3-nitro-4-(1,2,4-triazol-1-yl)benzoyl]piperazin-1-yl]sulfonylphenyl]ethanone?
The InChIKey is AMWOLUWIMZESSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O6S/c1-15(28)16-2-5-18(6-3-16)34(32,33)25-10-8-24(9-11-25)21(29)17-4-7-19(20(12-17)27(30)31)26-14-22-13-23-26/h2-7,12-14H,8-11H2,1H3.
What are the key properties of 1-[4-[4-[3-nitro-4-(1,2,4-triazol-1-yl)benzoyl]piperazin-1-yl]sulfonylphenyl]ethanone?
1-[4-[4-[3-nitro-4-(1,2,4-triazol-1-yl)benzoyl]piperazin-1-yl]sulfonylphenyl]ethanone has a molecular weight of 484.49 g/mol, XLogP of 1.52, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[3-nitro-4-(1,2,4-triazol-1-yl)benzoyl]piperazin-1-yl]sulfonylphenyl]ethanone is sourced from PubChem (CID 26809209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).