4-fluoro-N-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzenesulfonamide

C17H20FN5O3S — CID 9465649

IUPAC4-fluoro-N-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzenesulfonamide
SMILESO=C(CCNS(=O)(=O)c1ccc(F)cc1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C17H20FN5O3S/c18-14-2-4-15(5-3-14)27(25,26)21-9-6-16(24)22-10-12-23(13-11-22)17-19-7-1-8-20-17/h1-5,7-8,21H,6,9-13H2
InChIKeyJNRRMCBFRJAMGY-UHFFFAOYSA-N
MW393.44 g/mol
LogP0.63
Rot. Bonds6

About 4-fluoro-N-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzenesulfonamide

4-fluoro-N-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzenesulfonamide (PubChem CID 9465649) has the molecular formula C17H20FN5O3S and a molecular weight of 393.44 g/mol. Its IUPAC name is 4-fluoro-N-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzenesulfonamide
PubChem CID9465649
Molecular FormulaC17H20FN5O3S
Molecular Weight393.44 g/mol
Exact Mass393.13
IUPAC Name4-fluoro-N-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzenesulfonamide
SMILESO=C(CCNS(=O)(=O)c1ccc(F)cc1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C17H20FN5O3S/c18-14-2-4-15(5-3-14)27(25,26)21-9-6-16(24)22-10-12-23(13-11-22)17-19-7-1-8-20-17/h1-5,7-8,21H,6,9-13H2
InChIKeyJNRRMCBFRJAMGY-UHFFFAOYSA-N
XLogP0.63
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzenesulfonamide?
The IUPAC name of 4-fluoro-N-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzenesulfonamide (CID 9465649) is 4-fluoro-N-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzenesulfonamide?
The canonical SMILES for 4-fluoro-N-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzenesulfonamide is O=C(CCNS(=O)(=O)c1ccc(F)cc1)N1CCN(c2ncccn2)CC1.
What is the InChIKey of 4-fluoro-N-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzenesulfonamide?
The InChIKey is JNRRMCBFRJAMGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN5O3S/c18-14-2-4-15(5-3-14)27(25,26)21-9-6-16(24)22-10-12-23(13-11-22)17-19-7-1-8-20-17/h1-5,7-8,21H,6,9-13H2.
What are the key properties of 4-fluoro-N-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzenesulfonamide?
4-fluoro-N-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzenesulfonamide has a molecular weight of 393.44 g/mol, XLogP of 0.63, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzenesulfonamide is sourced from PubChem (CID 9465649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).