2-chloro-4-fluoro-N-[[6-(4-pyridin-2-ylpiperazin-1-yl)-3-pyridinyl]sulfonyl]benzamide

C21H19ClFN5O3S — CID 24956593

IUPAC2-chloro-4-fluoro-N-[[6-(4-pyridin-2-ylpiperazin-1-yl)-3-pyridinyl]sulfonyl]benzamide
SMILESO=C(NS(=O)(=O)c1ccc(N2CCN(c3ccccn3)CC2)nc1)c1ccc(F)cc1Cl
InChIInChI=1S/C21H19ClFN5O3S/c22-18-13-15(23)4-6-17(18)21(29)26-32(30,31)16-5-7-20(25-14-16)28-11-9-27(10-12-28)19-3-1-2-8-24-19/h1-8,13-14H,9-12H2,(H,26,29)
InChIKeyBWRQERYTYXXNNT-UHFFFAOYSA-N
MW475.93 g/mol
LogP2.71
Rot. Bonds5

About 2-chloro-4-fluoro-N-[[6-(4-pyridin-2-ylpiperazin-1-yl)-3-pyridinyl]sulfonyl]benzamide

2-chloro-4-fluoro-N-[[6-(4-pyridin-2-ylpiperazin-1-yl)-3-pyridinyl]sulfonyl]benzamide (PubChem CID 24956593) has the molecular formula C21H19ClFN5O3S and a molecular weight of 475.93 g/mol. Its IUPAC name is 2-chloro-4-fluoro-N-[[6-(4-pyridin-2-ylpiperazin-1-yl)-3-pyridinyl]sulfonyl]benzamide.

Molecular Properties

Compound Name2-chloro-4-fluoro-N-[[6-(4-pyridin-2-ylpiperazin-1-yl)-3-pyridinyl]sulfonyl]benzamide
PubChem CID24956593
Molecular FormulaC21H19ClFN5O3S
Molecular Weight475.93 g/mol
Exact Mass475.09
IUPAC Name2-chloro-4-fluoro-N-[[6-(4-pyridin-2-ylpiperazin-1-yl)-3-pyridinyl]sulfonyl]benzamide
SMILESO=C(NS(=O)(=O)c1ccc(N2CCN(c3ccccn3)CC2)nc1)c1ccc(F)cc1Cl
InChIInChI=1S/C21H19ClFN5O3S/c22-18-13-15(23)4-6-17(18)21(29)26-32(30,31)16-5-7-20(25-14-16)28-11-9-27(10-12-28)19-3-1-2-8-24-19/h1-8,13-14H,9-12H2,(H,26,29)
InChIKeyBWRQERYTYXXNNT-UHFFFAOYSA-N
XLogP2.71
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.93
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-fluoro-N-[[6-(4-pyridin-2-ylpiperazin-1-yl)-3-pyridinyl]sulfonyl]benzamide?
The IUPAC name of 2-chloro-4-fluoro-N-[[6-(4-pyridin-2-ylpiperazin-1-yl)-3-pyridinyl]sulfonyl]benzamide (CID 24956593) is 2-chloro-4-fluoro-N-[[6-(4-pyridin-2-ylpiperazin-1-yl)-3-pyridinyl]sulfonyl]benzamide.
What is the SMILES notation for 2-chloro-4-fluoro-N-[[6-(4-pyridin-2-ylpiperazin-1-yl)-3-pyridinyl]sulfonyl]benzamide?
The canonical SMILES for 2-chloro-4-fluoro-N-[[6-(4-pyridin-2-ylpiperazin-1-yl)-3-pyridinyl]sulfonyl]benzamide is O=C(NS(=O)(=O)c1ccc(N2CCN(c3ccccn3)CC2)nc1)c1ccc(F)cc1Cl.
What is the InChIKey of 2-chloro-4-fluoro-N-[[6-(4-pyridin-2-ylpiperazin-1-yl)-3-pyridinyl]sulfonyl]benzamide?
The InChIKey is BWRQERYTYXXNNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClFN5O3S/c22-18-13-15(23)4-6-17(18)21(29)26-32(30,31)16-5-7-20(25-14-16)28-11-9-27(10-12-28)19-3-1-2-8-24-19/h1-8,13-14H,9-12H2,(H,26,29).
What are the key properties of 2-chloro-4-fluoro-N-[[6-(4-pyridin-2-ylpiperazin-1-yl)-3-pyridinyl]sulfonyl]benzamide?
2-chloro-4-fluoro-N-[[6-(4-pyridin-2-ylpiperazin-1-yl)-3-pyridinyl]sulfonyl]benzamide has a molecular weight of 475.93 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-fluoro-N-[[6-(4-pyridin-2-ylpiperazin-1-yl)-3-pyridinyl]sulfonyl]benzamide is sourced from PubChem (CID 24956593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).