4-fluoro-N-[[6-(4-phenylpiperazin-1-yl)-3-pyridinyl]sulfonyl]-2-(trifluoromethyl)benzamide

C23H20F4N4O3S — CID 24956239

IUPAC4-fluoro-N-[[6-(4-phenylpiperazin-1-yl)-3-pyridinyl]sulfonyl]-2-(trifluoromethyl)benzamide
SMILESO=C(NS(=O)(=O)c1ccc(N2CCN(c3ccccc3)CC2)nc1)c1ccc(F)cc1C(F)(F)F
InChIInChI=1S/C23H20F4N4O3S/c24-16-6-8-19(20(14-16)23(25,26)27)22(32)29-35(33,34)18-7-9-21(28-15-18)31-12-10-30(11-13-31)17-4-2-1-3-5-17/h1-9,14-15H,10-13H2,(H,29,32)
InChIKeyBLEZEDWEPRFSIS-UHFFFAOYSA-N
MW508.50 g/mol
LogP3.68
Rot. Bonds5

About 4-fluoro-N-[[6-(4-phenylpiperazin-1-yl)-3-pyridinyl]sulfonyl]-2-(trifluoromethyl)benzamide

4-fluoro-N-[[6-(4-phenylpiperazin-1-yl)-3-pyridinyl]sulfonyl]-2-(trifluoromethyl)benzamide (PubChem CID 24956239) has the molecular formula C23H20F4N4O3S and a molecular weight of 508.50 g/mol. Its IUPAC name is 4-fluoro-N-[[6-(4-phenylpiperazin-1-yl)-3-pyridinyl]sulfonyl]-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-fluoro-N-[[6-(4-phenylpiperazin-1-yl)-3-pyridinyl]sulfonyl]-2-(trifluoromethyl)benzamide
PubChem CID24956239
Molecular FormulaC23H20F4N4O3S
Molecular Weight508.50 g/mol
Exact Mass508.12
IUPAC Name4-fluoro-N-[[6-(4-phenylpiperazin-1-yl)-3-pyridinyl]sulfonyl]-2-(trifluoromethyl)benzamide
SMILESO=C(NS(=O)(=O)c1ccc(N2CCN(c3ccccc3)CC2)nc1)c1ccc(F)cc1C(F)(F)F
InChIInChI=1S/C23H20F4N4O3S/c24-16-6-8-19(20(14-16)23(25,26)27)22(32)29-35(33,34)18-7-9-21(28-15-18)31-12-10-30(11-13-31)17-4-2-1-3-5-17/h1-9,14-15H,10-13H2,(H,29,32)
InChIKeyBLEZEDWEPRFSIS-UHFFFAOYSA-N
XLogP3.68
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.50
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[[6-(4-phenylpiperazin-1-yl)-3-pyridinyl]sulfonyl]-2-(trifluoromethyl)benzamide?
The IUPAC name of 4-fluoro-N-[[6-(4-phenylpiperazin-1-yl)-3-pyridinyl]sulfonyl]-2-(trifluoromethyl)benzamide (CID 24956239) is 4-fluoro-N-[[6-(4-phenylpiperazin-1-yl)-3-pyridinyl]sulfonyl]-2-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-fluoro-N-[[6-(4-phenylpiperazin-1-yl)-3-pyridinyl]sulfonyl]-2-(trifluoromethyl)benzamide?
The canonical SMILES for 4-fluoro-N-[[6-(4-phenylpiperazin-1-yl)-3-pyridinyl]sulfonyl]-2-(trifluoromethyl)benzamide is O=C(NS(=O)(=O)c1ccc(N2CCN(c3ccccc3)CC2)nc1)c1ccc(F)cc1C(F)(F)F.
What is the InChIKey of 4-fluoro-N-[[6-(4-phenylpiperazin-1-yl)-3-pyridinyl]sulfonyl]-2-(trifluoromethyl)benzamide?
The InChIKey is BLEZEDWEPRFSIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F4N4O3S/c24-16-6-8-19(20(14-16)23(25,26)27)22(32)29-35(33,34)18-7-9-21(28-15-18)31-12-10-30(11-13-31)17-4-2-1-3-5-17/h1-9,14-15H,10-13H2,(H,29,32).
What are the key properties of 4-fluoro-N-[[6-(4-phenylpiperazin-1-yl)-3-pyridinyl]sulfonyl]-2-(trifluoromethyl)benzamide?
4-fluoro-N-[[6-(4-phenylpiperazin-1-yl)-3-pyridinyl]sulfonyl]-2-(trifluoromethyl)benzamide has a molecular weight of 508.50 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[[6-(4-phenylpiperazin-1-yl)-3-pyridinyl]sulfonyl]-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 24956239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).