3-[5-(4-phenylpiperazin-1-yl)sulfonylthiophen-2-yl]-1H-pyridazin-6-one

C18H18N4O3S2 — CID 20923024

IUPAC3-[5-(4-phenylpiperazin-1-yl)sulfonylthiophen-2-yl]-1H-pyridazin-6-one
SMILESO=c1ccc(-c2ccc(S(=O)(=O)N3CCN(c4ccccc4)CC3)s2)n[nH]1
InChIInChI=1S/C18H18N4O3S2/c23-17-8-6-15(19-20-17)16-7-9-18(26-16)27(24,25)22-12-10-21(11-13-22)14-4-2-1-3-5-14/h1-9H,10-13H2,(H,20,23)
InChIKeyUIMGBZAPDOYCDQ-UHFFFAOYSA-N
MW402.50 g/mol
LogP2.01
Rot. Bonds4

About 3-[5-(4-phenylpiperazin-1-yl)sulfonylthiophen-2-yl]-1H-pyridazin-6-one

3-[5-(4-phenylpiperazin-1-yl)sulfonylthiophen-2-yl]-1H-pyridazin-6-one (PubChem CID 20923024) has the molecular formula C18H18N4O3S2 and a molecular weight of 402.50 g/mol. Its IUPAC name is 3-[5-(4-phenylpiperazin-1-yl)sulfonylthiophen-2-yl]-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[5-(4-phenylpiperazin-1-yl)sulfonylthiophen-2-yl]-1H-pyridazin-6-one
PubChem CID20923024
Molecular FormulaC18H18N4O3S2
Molecular Weight402.50 g/mol
Exact Mass402.08
IUPAC Name3-[5-(4-phenylpiperazin-1-yl)sulfonylthiophen-2-yl]-1H-pyridazin-6-one
SMILESO=c1ccc(-c2ccc(S(=O)(=O)N3CCN(c4ccccc4)CC3)s2)n[nH]1
InChIInChI=1S/C18H18N4O3S2/c23-17-8-6-15(19-20-17)16-7-9-18(26-16)27(24,25)22-12-10-21(11-13-22)14-4-2-1-3-5-14/h1-9H,10-13H2,(H,20,23)
InChIKeyUIMGBZAPDOYCDQ-UHFFFAOYSA-N
XLogP2.01
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2,4-Difluorophenyl)-1-{[5-(6-oxo-1,6-dihydropyridazin-3-YL)thiophen-2-YL]sulfonyl}pyrrolidine-2-carboxamide
CID 20926922
Ethyl 3-[N-phenyl5-(6-oxo-1,6-dihydropyridazin-3-YL)thiophene-2-sulfonamido]propanoate
CID 24790916
2-[N-Methyl5-(6-oxo-1,6-dihydropyridazin-3-YL)thiophene-2-sulfonamido]-N-(2-methylphenyl)acetamide
CID 20926912
N-(2-Ethylphenyl)-2-[N-methyl5-(6-oxo-1,6-dihydropyridazin-3-YL)thiophene-2-sulfonamido]acetamide
CID 20926906
N-(4-(N-(2-(6-oxo-3-(thiophen-2-yl)pyridazin-1(6H)-yl)ethyl)sulfamoyl)phenyl)propionamide
CID 16905829
6-[5-(3,4-dihydroquinolin-1(2H)-ylsulfonyl)thien-2-yl]pyridazin-3(2H)-one
CID 20923032
4-[5-(6-oxo-1H-pyridazin-3-yl)thiophen-2-yl]sulfonyl-1,3-dihydroquinoxalin-2-one
CID 20970033
2-[4-Oxo-4-(4-phenylpiperazin-1-yl)butyl]-6-(thiophen-2-yl)-2,3-dihydropyridazin-3-one
CID 25854433
4-[6-oxo-3-(thiophen-2-yl)-1,6-dihydropyridazin-1-yl]-N-(4-sulfamoylphenyl)butanamide
CID 25854572
5-(6-oxo-1,6-dihydropyridazin-3-yl)-N-phenylthiophene-2-sulfonamide
CID 45106670
4-Amino-2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-6-thiophen-2-ylpyridazin-3-one
CID 16676540
4-Amino-2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-6-thiophen-2-ylpyridazin-3-one
CID 16676602

Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-phenylpiperazin-1-yl)sulfonylthiophen-2-yl]-1H-pyridazin-6-one?
The IUPAC name of 3-[5-(4-phenylpiperazin-1-yl)sulfonylthiophen-2-yl]-1H-pyridazin-6-one (CID 20923024) is 3-[5-(4-phenylpiperazin-1-yl)sulfonylthiophen-2-yl]-1H-pyridazin-6-one.
What is the SMILES notation for 3-[5-(4-phenylpiperazin-1-yl)sulfonylthiophen-2-yl]-1H-pyridazin-6-one?
The canonical SMILES for 3-[5-(4-phenylpiperazin-1-yl)sulfonylthiophen-2-yl]-1H-pyridazin-6-one is O=c1ccc(-c2ccc(S(=O)(=O)N3CCN(c4ccccc4)CC3)s2)n[nH]1.
What is the InChIKey of 3-[5-(4-phenylpiperazin-1-yl)sulfonylthiophen-2-yl]-1H-pyridazin-6-one?
The InChIKey is UIMGBZAPDOYCDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O3S2/c23-17-8-6-15(19-20-17)16-7-9-18(26-16)27(24,25)22-12-10-21(11-13-22)14-4-2-1-3-5-14/h1-9H,10-13H2,(H,20,23).
What are the key properties of 3-[5-(4-phenylpiperazin-1-yl)sulfonylthiophen-2-yl]-1H-pyridazin-6-one?
3-[5-(4-phenylpiperazin-1-yl)sulfonylthiophen-2-yl]-1H-pyridazin-6-one has a molecular weight of 402.50 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-phenylpiperazin-1-yl)sulfonylthiophen-2-yl]-1H-pyridazin-6-one is sourced from PubChem (CID 20923024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).