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

C19H19ClN4O3S2 — CID 20923030

IUPAC3-[5-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one
SMILESCc1ccc(Cl)cc1N1CCN(S(=O)(=O)c2ccc(-c3ccc(=O)[nH]n3)s2)CC1
InChIInChI=1S/C19H19ClN4O3S2/c1-13-2-3-14(20)12-16(13)23-8-10-24(11-9-23)29(26,27)19-7-5-17(28-19)15-4-6-18(25)22-21-15/h2-7,12H,8-11H2,1H3,(H,22,25)
InChIKeyDEGVDEZOJWKKLU-UHFFFAOYSA-N
MW450.97 g/mol
LogP2.97
Rot. Bonds4

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

3-[5-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one (PubChem CID 20923030) has the molecular formula C19H19ClN4O3S2 and a molecular weight of 450.97 g/mol. Its IUPAC name is 3-[5-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[5-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one
PubChem CID20923030
Molecular FormulaC19H19ClN4O3S2
Molecular Weight450.97 g/mol
Exact Mass450.06
IUPAC Name3-[5-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one
SMILESCc1ccc(Cl)cc1N1CCN(S(=O)(=O)c2ccc(-c3ccc(=O)[nH]n3)s2)CC1
InChIInChI=1S/C19H19ClN4O3S2/c1-13-2-3-14(20)12-16(13)23-8-10-24(11-9-23)29(26,27)19-7-5-17(28-19)15-4-6-18(25)22-21-15/h2-7,12H,8-11H2,1H3,(H,22,25)
InChIKeyDEGVDEZOJWKKLU-UHFFFAOYSA-N
XLogP2.97
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.97
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(5-chloro-2-methylphenyl)-2-(6-oxo-3-(thiophen-2-yl)pyridazin-1(6H)-yl)acetamide
CID 6499071
N-(5-Chloro-2-methylphenyl)-1-{[5-(6-oxo-1,6-dihydropyridazin-3-YL)thiophen-2-YL]sulfonyl}pyrrolidine-2-carboxamide
CID 20926920
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
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
6-(5-{[4-(2,5-Dimethylphenyl)piperazin-1-YL]sulfonyl}thiophen-2-YL)-2,3-dihydropyridazin-3-one
CID 20923029
6-[5-({4-[3-(Trifluoromethyl)phenyl]piperazin-1-YL}sulfonyl)thiophen-2-YL]-2,3-dihydropyridazin-3-one
CID 20923049
N-(5-chloro-2-methylphenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)acetamide
CID 2162493
N-(5-chloro-2-methylphenyl)-5-(6-oxo-1,6-dihydropyridazin-3-yl)thiophene-2-sulfonamide
CID 20923005
6-(5-{[4-(3-Chlorophenyl)piperazin-1-YL]sulfonyl}thiophen-2-YL)-2,3-dihydropyridazin-3-one
CID 20923026
6-(5-{[4-(2,4-Dimethylphenyl)piperazin-1-YL]sulfonyl}thiophen-2-YL)-2,3-dihydropyridazin-3-one
CID 20923028

Frequently Asked Questions

What is the IUPAC name of 3-[5-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one?
The IUPAC name of 3-[5-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one (CID 20923030) is 3-[5-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one.
What is the SMILES notation for 3-[5-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one?
The canonical SMILES for 3-[5-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one is Cc1ccc(Cl)cc1N1CCN(S(=O)(=O)c2ccc(-c3ccc(=O)[nH]n3)s2)CC1.
What is the InChIKey of 3-[5-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one?
The InChIKey is DEGVDEZOJWKKLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4O3S2/c1-13-2-3-14(20)12-16(13)23-8-10-24(11-9-23)29(26,27)19-7-5-17(28-19)15-4-6-18(25)22-21-15/h2-7,12H,8-11H2,1H3,(H,22,25).
What are the key properties of 3-[5-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one?
3-[5-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one has a molecular weight of 450.97 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one is sourced from PubChem (CID 20923030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).