2-[2-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]ethyl]-6-phenylpyridazin-3-one

C21H24N4O3S2 — CID 30864689

IUPAC2-[2-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]ethyl]-6-phenylpyridazin-3-one
SMILESCc1ccc(S(=O)(=O)N2CCN(CCn3nc(-c4ccccc4)ccc3=O)CC2)s1
InChIInChI=1S/C21H24N4O3S2/c1-17-7-10-21(29-17)30(27,28)24-14-11-23(12-15-24)13-16-25-20(26)9-8-19(22-25)18-5-3-2-4-6-18/h2-10H,11-16H2,1H3
InChIKeyRAMQIXCYTZJIML-UHFFFAOYSA-N
MW444.58 g/mol
LogP2.29
Rot. Bonds6

About 2-[2-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]ethyl]-6-phenylpyridazin-3-one

2-[2-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]ethyl]-6-phenylpyridazin-3-one (PubChem CID 30864689) has the molecular formula C21H24N4O3S2 and a molecular weight of 444.58 g/mol. Its IUPAC name is 2-[2-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]ethyl]-6-phenylpyridazin-3-one.

Molecular Properties

Compound Name2-[2-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]ethyl]-6-phenylpyridazin-3-one
PubChem CID30864689
Molecular FormulaC21H24N4O3S2
Molecular Weight444.58 g/mol
Exact Mass444.13
IUPAC Name2-[2-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]ethyl]-6-phenylpyridazin-3-one
SMILESCc1ccc(S(=O)(=O)N2CCN(CCn3nc(-c4ccccc4)ccc3=O)CC2)s1
InChIInChI=1S/C21H24N4O3S2/c1-17-7-10-21(29-17)30(27,28)24-14-11-23(12-15-24)13-16-25-20(26)9-8-19(22-25)18-5-3-2-4-6-18/h2-10H,11-16H2,1H3
InChIKeyRAMQIXCYTZJIML-UHFFFAOYSA-N
XLogP2.29
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N~2~-Benzyl-N~2~-[2-(dimethylamino)ethyl]-5-(6-oxo-1,6-dihydro-3-pyridazinyl)-2-thiophenesulfonamide
CID 20939787
N-({1-[(4-Methylphenyl)methyl]piperidin-4-YL}methyl)-5-(6-oxo-1,6-dihydropyridazin-3-YL)thiophene-2-sulfonamide
CID 20939815
N-(2-(6-oxo-3-(thiophen-2-yl)pyridazin-1(6H)-yl)ethyl)-2-(trifluoromethyl)benzenesulfonamide
CID 16905805
N-(2-(6-oxo-3-(thiophen-2-yl)pyridazin-1(6H)-yl)ethyl)-4-(trifluoromethyl)benzenesulfonamide
CID 16905819
5-ethyl-N-{3-[3-(4-fluorophenyl)-6-oxo-1,6-dihydropyridazin-1-yl]propyl}thiophene-2-sulfonamide
CID 25881960
N-(3-(3-(4-fluorophenyl)-6-oxopyridazin-1(6H)-yl)propyl)thiophene-2-sulfonamide
CID 42138872
N-(2-(6-oxo-3-(thiophen-2-yl)pyridazin-1(6H)-yl)ethyl)-1-phenylmethanesulfonamide
CID 16905823
N-(2-(6-oxo-3-(thiophen-2-yl)pyridazin-1(6H)-yl)ethyl)-2-phenylethanesulfonamide
CID 16905827
2-[3-(5-methyl-2-thienylsulfonylamino)propyl]-6-phenyl-3(2H)-pyridazinone
CID 25881873
6-phenyl-2-(2-(4-(m-tolylsulfonyl)piperazin-1-yl)ethyl)pyridazin-3(2H)-one
CID 30864674
N-(3-(6-oxo-3-(p-tolyl)pyridazin-1(6H)-yl)propyl)thiophene-2-sulfonamide
CID 42138852
N-(2-(3-(4-fluorophenyl)-6-oxopyridazin-1(6H)-yl)ethyl)thiophene-2-sulfonamide
CID 16820348

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]ethyl]-6-phenylpyridazin-3-one?
The IUPAC name of 2-[2-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]ethyl]-6-phenylpyridazin-3-one (CID 30864689) is 2-[2-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]ethyl]-6-phenylpyridazin-3-one.
What is the SMILES notation for 2-[2-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]ethyl]-6-phenylpyridazin-3-one?
The canonical SMILES for 2-[2-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]ethyl]-6-phenylpyridazin-3-one is Cc1ccc(S(=O)(=O)N2CCN(CCn3nc(-c4ccccc4)ccc3=O)CC2)s1.
What is the InChIKey of 2-[2-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]ethyl]-6-phenylpyridazin-3-one?
The InChIKey is RAMQIXCYTZJIML-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3S2/c1-17-7-10-21(29-17)30(27,28)24-14-11-23(12-15-24)13-16-25-20(26)9-8-19(22-25)18-5-3-2-4-6-18/h2-10H,11-16H2,1H3.
What are the key properties of 2-[2-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]ethyl]-6-phenylpyridazin-3-one?
2-[2-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]ethyl]-6-phenylpyridazin-3-one has a molecular weight of 444.58 g/mol, XLogP of 2.29, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]ethyl]-6-phenylpyridazin-3-one is sourced from PubChem (CID 30864689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).