3-[3-(azepan-1-ylsulfonyl)-4-chlorophenyl]-1H-pyridazin-6-one

C16H18ClN3O3S — CID 53023955

IUPAC3-[3-(azepan-1-ylsulfonyl)-4-chlorophenyl]-1H-pyridazin-6-one
SMILESO=c1ccc(-c2ccc(Cl)c(S(=O)(=O)N3CCCCCC3)c2)n[nH]1
InChIInChI=1S/C16H18ClN3O3S/c17-13-6-5-12(14-7-8-16(21)19-18-14)11-15(13)24(22,23)20-9-3-1-2-4-10-20/h5-8,11H,1-4,9-10H2,(H,19,21)
InChIKeyGTROBKSHRDWFGS-UHFFFAOYSA-N
MW367.86 g/mol
LogP2.65
Rot. Bonds3

About 3-[3-(azepan-1-ylsulfonyl)-4-chlorophenyl]-1H-pyridazin-6-one

3-[3-(azepan-1-ylsulfonyl)-4-chlorophenyl]-1H-pyridazin-6-one (PubChem CID 53023955) has the molecular formula C16H18ClN3O3S and a molecular weight of 367.86 g/mol. Its IUPAC name is 3-[3-(azepan-1-ylsulfonyl)-4-chlorophenyl]-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[3-(azepan-1-ylsulfonyl)-4-chlorophenyl]-1H-pyridazin-6-one
PubChem CID53023955
Molecular FormulaC16H18ClN3O3S
Molecular Weight367.86 g/mol
Exact Mass367.08
IUPAC Name3-[3-(azepan-1-ylsulfonyl)-4-chlorophenyl]-1H-pyridazin-6-one
SMILESO=c1ccc(-c2ccc(Cl)c(S(=O)(=O)N3CCCCCC3)c2)n[nH]1
InChIInChI=1S/C16H18ClN3O3S/c17-13-6-5-12(14-7-8-16(21)19-18-14)11-15(13)24(22,23)20-9-3-1-2-4-10-20/h5-8,11H,1-4,9-10H2,(H,19,21)
InChIKeyGTROBKSHRDWFGS-UHFFFAOYSA-N
XLogP2.65
TPSA83.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.86
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-chloro-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-1H-pyridazin-6-one
CID 50763983
3-[3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-4-ethylphenyl]-1H-pyridazin-6-one
CID 20930607
3-[4-bromo-3-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]-1H-pyridazin-6-one
CID 95706261
1-(2,5-dichlorophenyl)sulfonylpyrrolidine
CID 767694
3-[4-methyl-3-(2-methylpiperidin-1-yl)sulfonylphenyl]-1H-pyridazin-6-one
CID 23611824
2-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-5-(4-fluorophenyl)-1,3,4-oxadiazole
CID 53009753
ethyl 1-[2-ethyl-5-(6-oxo-1H-pyridazin-3-yl)phenyl]sulfonylpiperidine-3-carboxylate
CID 53004384
1-[2-chloro-5-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)sulfonylphenyl]sulfonylpyrrolidine
CID 1101755
3-(3-chloro-4-ethylphenyl)-1H-pyridazin-6-one
CID 21406312
2-(4-chloro-3-piperidin-1-ylsulfonylphenyl)-5-(3-methylphenyl)-1,3,4-oxadiazole
CID 53098039
1-[5-[5-(3-bromo-4-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylpiperidine
CID 122594576
1-(2-chloro-5-methylsulfonylphenyl)sulfonylpyrrolidine
CID 35289014

Frequently Asked Questions

What is the IUPAC name of 3-[3-(azepan-1-ylsulfonyl)-4-chlorophenyl]-1H-pyridazin-6-one?
The IUPAC name of 3-[3-(azepan-1-ylsulfonyl)-4-chlorophenyl]-1H-pyridazin-6-one (CID 53023955) is 3-[3-(azepan-1-ylsulfonyl)-4-chlorophenyl]-1H-pyridazin-6-one.
What is the SMILES notation for 3-[3-(azepan-1-ylsulfonyl)-4-chlorophenyl]-1H-pyridazin-6-one?
The canonical SMILES for 3-[3-(azepan-1-ylsulfonyl)-4-chlorophenyl]-1H-pyridazin-6-one is O=c1ccc(-c2ccc(Cl)c(S(=O)(=O)N3CCCCCC3)c2)n[nH]1.
What is the InChIKey of 3-[3-(azepan-1-ylsulfonyl)-4-chlorophenyl]-1H-pyridazin-6-one?
The InChIKey is GTROBKSHRDWFGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O3S/c17-13-6-5-12(14-7-8-16(21)19-18-14)11-15(13)24(22,23)20-9-3-1-2-4-10-20/h5-8,11H,1-4,9-10H2,(H,19,21).
What are the key properties of 3-[3-(azepan-1-ylsulfonyl)-4-chlorophenyl]-1H-pyridazin-6-one?
3-[3-(azepan-1-ylsulfonyl)-4-chlorophenyl]-1H-pyridazin-6-one has a molecular weight of 367.86 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(azepan-1-ylsulfonyl)-4-chlorophenyl]-1H-pyridazin-6-one is sourced from PubChem (CID 53023955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).