N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-5-(6-oxo-1H-pyridazin-3-yl)thiophene-2-sulfonamide

C21H24FN5O3S2 — CID 20939811

IUPACN-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-5-(6-oxo-1H-pyridazin-3-yl)thiophene-2-sulfonamide
SMILESO=c1ccc(-c2ccc(S(=O)(=O)NCCCN3CCN(c4ccccc4F)CC3)s2)n[nH]1
InChIInChI=1S/C21H24FN5O3S2/c22-16-4-1-2-5-18(16)27-14-12-26(13-15-27)11-3-10-23-32(29,30)21-9-7-19(31-21)17-6-8-20(28)25-24-17/h1-2,4-9,23H,3,10-15H2,(H,25,28)
InChIKeyJNFHIQXXJPUKQI-UHFFFAOYSA-N
MW477.59 g/mol
LogP2.13
Rot. Bonds8

About N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-5-(6-oxo-1H-pyridazin-3-yl)thiophene-2-sulfonamide

N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-5-(6-oxo-1H-pyridazin-3-yl)thiophene-2-sulfonamide (PubChem CID 20939811) has the molecular formula C21H24FN5O3S2 and a molecular weight of 477.59 g/mol. Its IUPAC name is N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-5-(6-oxo-1H-pyridazin-3-yl)thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-5-(6-oxo-1H-pyridazin-3-yl)thiophene-2-sulfonamide
PubChem CID20939811
Molecular FormulaC21H24FN5O3S2
Molecular Weight477.59 g/mol
Exact Mass477.13
IUPAC NameN-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-5-(6-oxo-1H-pyridazin-3-yl)thiophene-2-sulfonamide
SMILESO=c1ccc(-c2ccc(S(=O)(=O)NCCCN3CCN(c4ccccc4F)CC3)s2)n[nH]1
InChIInChI=1S/C21H24FN5O3S2/c22-16-4-1-2-5-18(16)27-14-12-26(13-15-27)11-3-10-23-32(29,30)21-9-7-19(31-21)17-6-8-20(28)25-24-17/h1-2,4-9,23H,3,10-15H2,(H,25,28)
InChIKeyJNFHIQXXJPUKQI-UHFFFAOYSA-N
XLogP2.13
TPSA98.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.59
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-({1-[(2-Fluorophenyl)methyl]piperidin-4-YL}methyl)-5-(6-oxo-1,6-dihydropyridazin-3-YL)thiophene-2-sulfonamide
CID 20939843
N-(2,4-Difluorophenyl)-1-{[5-(6-oxo-1,6-dihydropyridazin-3-YL)thiophen-2-YL]sulfonyl}pyrrolidine-2-carboxamide
CID 20926922
2-[N-Methyl5-(6-oxo-1,6-dihydropyridazin-3-YL)thiophene-2-sulfonamido]-N-(2-methylphenyl)acetamide
CID 20926912
N-({1-[(3-Fluorophenyl)methyl]piperidin-4-YL}methyl)-5-(6-oxo-1,6-dihydropyridazin-3-YL)thiophene-2-sulfonamide
CID 20939852
N-(4-fluorophenyl)-5-(6-oxo-1H-pyridazin-3-yl)thiophene-2-sulfonamide
CID 20969996
N-(4-(N-(2-(6-oxo-3-(thiophen-2-yl)pyridazin-1(6H)-yl)ethyl)sulfamoyl)phenyl)propionamide
CID 16905829
6-{5-[(4-Phenylpiperazin-1-YL)sulfonyl]thiophen-2-YL}-2,3-dihydropyridazin-3-one
CID 20923024
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
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
N-(3-fluorophenyl)-5-(6-oxo-1,6-dihydropyridazin-3-yl)thiophene-2-sulfonamide
CID 20923017

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-5-(6-oxo-1H-pyridazin-3-yl)thiophene-2-sulfonamide?
The IUPAC name of N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-5-(6-oxo-1H-pyridazin-3-yl)thiophene-2-sulfonamide (CID 20939811) is N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-5-(6-oxo-1H-pyridazin-3-yl)thiophene-2-sulfonamide.
What is the SMILES notation for N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-5-(6-oxo-1H-pyridazin-3-yl)thiophene-2-sulfonamide?
The canonical SMILES for N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-5-(6-oxo-1H-pyridazin-3-yl)thiophene-2-sulfonamide is O=c1ccc(-c2ccc(S(=O)(=O)NCCCN3CCN(c4ccccc4F)CC3)s2)n[nH]1.
What is the InChIKey of N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-5-(6-oxo-1H-pyridazin-3-yl)thiophene-2-sulfonamide?
The InChIKey is JNFHIQXXJPUKQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN5O3S2/c22-16-4-1-2-5-18(16)27-14-12-26(13-15-27)11-3-10-23-32(29,30)21-9-7-19(31-21)17-6-8-20(28)25-24-17/h1-2,4-9,23H,3,10-15H2,(H,25,28).
What are the key properties of N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-5-(6-oxo-1H-pyridazin-3-yl)thiophene-2-sulfonamide?
N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-5-(6-oxo-1H-pyridazin-3-yl)thiophene-2-sulfonamide has a molecular weight of 477.59 g/mol, XLogP of 2.13, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-5-(6-oxo-1H-pyridazin-3-yl)thiophene-2-sulfonamide is sourced from PubChem (CID 20939811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).