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

C19H17FN6O5S — CID 24979214

IUPAC[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-[3-nitro-4-(1,2,4-triazol-1-yl)phenyl]methanone
SMILESO=C(c1ccc(-n2cncn2)c([N+](=O)[O-])c1)N1CCN(S(=O)(=O)c2ccccc2F)CC1
InChIInChI=1S/C19H17FN6O5S/c20-15-3-1-2-4-18(15)32(30,31)24-9-7-23(8-10-24)19(27)14-5-6-16(17(11-14)26(28)29)25-13-21-12-22-25/h1-6,11-13H,7-10H2
InChIKeyBEXWHVAVNYUNRL-UHFFFAOYSA-N
MW460.45 g/mol
LogP1.46
Rot. Bonds5

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

[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-[3-nitro-4-(1,2,4-triazol-1-yl)phenyl]methanone (PubChem CID 24979214) has the molecular formula C19H17FN6O5S and a molecular weight of 460.45 g/mol. Its IUPAC name is [4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-[3-nitro-4-(1,2,4-triazol-1-yl)phenyl]methanone.

Molecular Properties

Compound Name[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-[3-nitro-4-(1,2,4-triazol-1-yl)phenyl]methanone
PubChem CID24979214
Molecular FormulaC19H17FN6O5S
Molecular Weight460.45 g/mol
Exact Mass460.10
IUPAC Name[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-[3-nitro-4-(1,2,4-triazol-1-yl)phenyl]methanone
SMILESO=C(c1ccc(-n2cncn2)c([N+](=O)[O-])c1)N1CCN(S(=O)(=O)c2ccccc2F)CC1
InChIInChI=1S/C19H17FN6O5S/c20-15-3-1-2-4-18(15)32(30,31)24-9-7-23(8-10-24)19(27)14-5-6-16(17(11-14)26(28)29)25-13-21-12-22-25/h1-6,11-13H,7-10H2
InChIKeyBEXWHVAVNYUNRL-UHFFFAOYSA-N
XLogP1.46
TPSA131.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.45
LogP ≤ 51.46
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'}

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Related Compounds

N-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 24687403
N-(2,5-difluorophenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 24687410
[4-(3-Chlorophenyl)piperazin-1-yl]-[3-nitro-4-(1,2,4-triazol-1-yl)phenyl]methanone
CID 24816819
[4-(4-Chlorophenyl)sulfonylpiperazin-1-yl]-[3-nitro-4-(1,2,4-triazol-1-yl)phenyl]methanone
CID 24818004
N-[3-(diethylsulfamoyl)-4-methylphenyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 24818119
3-nitro-N-(3-phenylpropyl)-4-(1,2,4-triazol-1-yl)benzamide
CID 24979920
[4-(2,6-Difluorophenyl)sulfonylpiperazin-1-yl]-[3-nitro-4-(1,2,4-triazol-1-yl)phenyl]methanone
CID 24981065
N-methyl-3-nitro-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-4-(1,2,4-triazol-1-yl)benzamide
CID 24982270
N-[5-(dimethylsulfamoyl)-2-methylphenyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 25102437
N-(3,4-difluorophenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 25162576
1-[4-[4-[3-Nitro-4-(1,2,4-triazol-1-yl)benzoyl]piperazin-1-yl]sulfonylphenyl]ethanone
CID 26809209
[4-(2,4-Dimethylphenyl)sulfonylpiperazin-1-yl]-[3-nitro-4-(1,2,4-triazol-1-yl)phenyl]methanone
CID 38033262

Frequently Asked Questions

What is the IUPAC name of [4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-[3-nitro-4-(1,2,4-triazol-1-yl)phenyl]methanone?
The IUPAC name of [4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-[3-nitro-4-(1,2,4-triazol-1-yl)phenyl]methanone (CID 24979214) is [4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-[3-nitro-4-(1,2,4-triazol-1-yl)phenyl]methanone.
What is the SMILES notation for [4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-[3-nitro-4-(1,2,4-triazol-1-yl)phenyl]methanone?
The canonical SMILES for [4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-[3-nitro-4-(1,2,4-triazol-1-yl)phenyl]methanone is O=C(c1ccc(-n2cncn2)c([N+](=O)[O-])c1)N1CCN(S(=O)(=O)c2ccccc2F)CC1.
What is the InChIKey of [4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-[3-nitro-4-(1,2,4-triazol-1-yl)phenyl]methanone?
The InChIKey is BEXWHVAVNYUNRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN6O5S/c20-15-3-1-2-4-18(15)32(30,31)24-9-7-23(8-10-24)19(27)14-5-6-16(17(11-14)26(28)29)25-13-21-12-22-25/h1-6,11-13H,7-10H2.
What are the key properties of [4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-[3-nitro-4-(1,2,4-triazol-1-yl)phenyl]methanone?
[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-[3-nitro-4-(1,2,4-triazol-1-yl)phenyl]methanone has a molecular weight of 460.45 g/mol, XLogP of 1.46, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-[3-nitro-4-(1,2,4-triazol-1-yl)phenyl]methanone is sourced from PubChem (CID 24979214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).