3-[4-chloro-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-1H-pyridazin-6-one

C19H16ClN3O3S — CID 50763983

IUPAC3-[4-chloro-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-1H-pyridazin-6-one
SMILESO=c1ccc(-c2ccc(Cl)c(S(=O)(=O)N3CCc4ccccc4C3)c2)n[nH]1
InChIInChI=1S/C19H16ClN3O3S/c20-16-6-5-14(17-7-8-19(24)22-21-17)11-18(16)27(25,26)23-10-9-13-3-1-2-4-15(13)12-23/h1-8,11H,9-10,12H2,(H,22,24)
InChIKeyHKTWWWQNTTXMHK-UHFFFAOYSA-N
MW401.88 g/mol
LogP2.84
Rot. Bonds3

About 3-[4-chloro-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-1H-pyridazin-6-one

3-[4-chloro-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-1H-pyridazin-6-one (PubChem CID 50763983) has the molecular formula C19H16ClN3O3S and a molecular weight of 401.88 g/mol. Its IUPAC name is 3-[4-chloro-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[4-chloro-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-1H-pyridazin-6-one
PubChem CID50763983
Molecular FormulaC19H16ClN3O3S
Molecular Weight401.88 g/mol
Exact Mass401.06
IUPAC Name3-[4-chloro-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-1H-pyridazin-6-one
SMILESO=c1ccc(-c2ccc(Cl)c(S(=O)(=O)N3CCc4ccccc4C3)c2)n[nH]1
InChIInChI=1S/C19H16ClN3O3S/c20-16-6-5-14(17-7-8-19(24)22-21-17)11-18(16)27(25,26)23-10-9-13-3-1-2-4-15(13)12-23/h1-8,11H,9-10,12H2,(H,22,24)
InChIKeyHKTWWWQNTTXMHK-UHFFFAOYSA-N
XLogP2.84
TPSA83.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.88
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-(azepan-1-ylsulfonyl)-4-chlorophenyl]-1H-pyridazin-6-one
CID 53023955
3-[3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-methylphenyl]-1H-pyridazin-6-one
CID 23611829
[2-(4-fluorophenyl)-2-oxoethyl] 4-chloro-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
CID 23903578
3-[3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-4-ethylphenyl]-1H-pyridazin-6-one
CID 20930607
4-[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-4-methoxyphenyl]-2-methyl-1,3-thiazole
CID 20974298
6-amino-5-[4-chloro-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]-1-methylpyrimidine-2,4-dione
CID 4848424
[2-(cyclopropylamino)-2-oxoethyl] 4-chloro-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
CID 23912249
3-[3-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-4-methoxyphenyl]-1H-pyridazin-6-one
CID 53054083
2-(1H-pyrazol-5-ylsulfonyl)-3,4-dihydro-1H-isoquinoline
CID 102691582
3-[5-(2,3-dihydroindol-1-ylsulfonyl)thiophen-3-yl]-1H-pyridazin-6-one
CID 53134895
7-(2-chlorophenyl)sulfonyl-3,6,8,9-tetrahydropyrazolo[3,4-c][2,7]naphthyridine
CID 59490752
[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl] 4-chloro-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
CID 23931447

Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-1H-pyridazin-6-one?
The IUPAC name of 3-[4-chloro-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-1H-pyridazin-6-one (CID 50763983) is 3-[4-chloro-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-1H-pyridazin-6-one.
What is the SMILES notation for 3-[4-chloro-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-1H-pyridazin-6-one?
The canonical SMILES for 3-[4-chloro-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-1H-pyridazin-6-one is O=c1ccc(-c2ccc(Cl)c(S(=O)(=O)N3CCc4ccccc4C3)c2)n[nH]1.
What is the InChIKey of 3-[4-chloro-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-1H-pyridazin-6-one?
The InChIKey is HKTWWWQNTTXMHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN3O3S/c20-16-6-5-14(17-7-8-19(24)22-21-17)11-18(16)27(25,26)23-10-9-13-3-1-2-4-15(13)12-23/h1-8,11H,9-10,12H2,(H,22,24).
What are the key properties of 3-[4-chloro-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-1H-pyridazin-6-one?
3-[4-chloro-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-1H-pyridazin-6-one has a molecular weight of 401.88 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-1H-pyridazin-6-one is sourced from PubChem (CID 50763983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).