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

C22H20ClFN4O3S — CID 24955868

IUPAC2-chloro-4-fluoro-N-[[6-(4-phenylpiperazin-1-yl)-3-pyridinyl]sulfonyl]benzamide
SMILESO=C(NS(=O)(=O)c1ccc(N2CCN(c3ccccc3)CC2)nc1)c1ccc(F)cc1Cl
InChIInChI=1S/C22H20ClFN4O3S/c23-20-14-16(24)6-8-19(20)22(29)26-32(30,31)18-7-9-21(25-15-18)28-12-10-27(11-13-28)17-4-2-1-3-5-17/h1-9,14-15H,10-13H2,(H,26,29)
InChIKeyYRZJFVHKEHGTKR-UHFFFAOYSA-N
MW474.95 g/mol
LogP3.32
Rot. Bonds5

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

2-chloro-4-fluoro-N-[[6-(4-phenylpiperazin-1-yl)-3-pyridinyl]sulfonyl]benzamide (PubChem CID 24955868) has the molecular formula C22H20ClFN4O3S and a molecular weight of 474.95 g/mol. Its IUPAC name is 2-chloro-4-fluoro-N-[[6-(4-phenylpiperazin-1-yl)-3-pyridinyl]sulfonyl]benzamide.

Molecular Properties

Compound Name2-chloro-4-fluoro-N-[[6-(4-phenylpiperazin-1-yl)-3-pyridinyl]sulfonyl]benzamide
PubChem CID24955868
Molecular FormulaC22H20ClFN4O3S
Molecular Weight474.95 g/mol
Exact Mass474.09
IUPAC Name2-chloro-4-fluoro-N-[[6-(4-phenylpiperazin-1-yl)-3-pyridinyl]sulfonyl]benzamide
SMILESO=C(NS(=O)(=O)c1ccc(N2CCN(c3ccccc3)CC2)nc1)c1ccc(F)cc1Cl
InChIInChI=1S/C22H20ClFN4O3S/c23-20-14-16(24)6-8-19(20)22(29)26-32(30,31)18-7-9-21(25-15-18)28-12-10-27(11-13-28)17-4-2-1-3-5-17/h1-9,14-15H,10-13H2,(H,26,29)
InChIKeyYRZJFVHKEHGTKR-UHFFFAOYSA-N
XLogP3.32
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.95
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-fluoro-N-[[6-(4-phenylpiperazin-1-yl)-3-pyridinyl]sulfonyl]benzamide?
The IUPAC name of 2-chloro-4-fluoro-N-[[6-(4-phenylpiperazin-1-yl)-3-pyridinyl]sulfonyl]benzamide (CID 24955868) is 2-chloro-4-fluoro-N-[[6-(4-phenylpiperazin-1-yl)-3-pyridinyl]sulfonyl]benzamide.
What is the SMILES notation for 2-chloro-4-fluoro-N-[[6-(4-phenylpiperazin-1-yl)-3-pyridinyl]sulfonyl]benzamide?
The canonical SMILES for 2-chloro-4-fluoro-N-[[6-(4-phenylpiperazin-1-yl)-3-pyridinyl]sulfonyl]benzamide is O=C(NS(=O)(=O)c1ccc(N2CCN(c3ccccc3)CC2)nc1)c1ccc(F)cc1Cl.
What is the InChIKey of 2-chloro-4-fluoro-N-[[6-(4-phenylpiperazin-1-yl)-3-pyridinyl]sulfonyl]benzamide?
The InChIKey is YRZJFVHKEHGTKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClFN4O3S/c23-20-14-16(24)6-8-19(20)22(29)26-32(30,31)18-7-9-21(25-15-18)28-12-10-27(11-13-28)17-4-2-1-3-5-17/h1-9,14-15H,10-13H2,(H,26,29).
What are the key properties of 2-chloro-4-fluoro-N-[[6-(4-phenylpiperazin-1-yl)-3-pyridinyl]sulfonyl]benzamide?
2-chloro-4-fluoro-N-[[6-(4-phenylpiperazin-1-yl)-3-pyridinyl]sulfonyl]benzamide has a molecular weight of 474.95 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-fluoro-N-[[6-(4-phenylpiperazin-1-yl)-3-pyridinyl]sulfonyl]benzamide is sourced from PubChem (CID 24955868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).