5-[[4-(azepan-1-ylsulfonyl)phenyl]methyl]-3-methyl-1H-pyridazin-6-one

C18H23N3O3S — CID 46270699

IUPAC5-[[4-(azepan-1-ylsulfonyl)phenyl]methyl]-3-methyl-1H-pyridazin-6-one
SMILESCc1cc(Cc2ccc(S(=O)(=O)N3CCCCCC3)cc2)c(=O)[nH]n1
InChIInChI=1S/C18H23N3O3S/c1-14-12-16(18(22)20-19-14)13-15-6-8-17(9-7-15)25(23,24)21-10-4-2-3-5-11-21/h6-9,12H,2-5,10-11,13H2,1H3,(H,20,22)
InChIKeyVFCNNFPVPRUYJE-UHFFFAOYSA-N
MW361.47 g/mol
LogP2.23
Rot. Bonds4

About 5-[[4-(azepan-1-ylsulfonyl)phenyl]methyl]-3-methyl-1H-pyridazin-6-one

5-[[4-(azepan-1-ylsulfonyl)phenyl]methyl]-3-methyl-1H-pyridazin-6-one (PubChem CID 46270699) has the molecular formula C18H23N3O3S and a molecular weight of 361.47 g/mol. Its IUPAC name is 5-[[4-(azepan-1-ylsulfonyl)phenyl]methyl]-3-methyl-1H-pyridazin-6-one.

Molecular Properties

Compound Name5-[[4-(azepan-1-ylsulfonyl)phenyl]methyl]-3-methyl-1H-pyridazin-6-one
PubChem CID46270699
Molecular FormulaC18H23N3O3S
Molecular Weight361.47 g/mol
Exact Mass361.15
IUPAC Name5-[[4-(azepan-1-ylsulfonyl)phenyl]methyl]-3-methyl-1H-pyridazin-6-one
SMILESCc1cc(Cc2ccc(S(=O)(=O)N3CCCCCC3)cc2)c(=O)[nH]n1
InChIInChI=1S/C18H23N3O3S/c1-14-12-16(18(22)20-19-14)13-15-6-8-17(9-7-15)25(23,24)21-10-4-2-3-5-11-21/h6-9,12H,2-5,10-11,13H2,1H3,(H,20,22)
InChIKeyVFCNNFPVPRUYJE-UHFFFAOYSA-N
XLogP2.23
TPSA83.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-5-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1H-pyridazin-6-one
CID 46270732
ethyl (3S)-1-[4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]phenyl]sulfonylpiperidine-3-carboxylate
CID 92902481
5-[[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]methyl]-3-methyl-1H-pyridazin-6-one
CID 46270700
1-(4-methylphenyl)sulfonyl-azacycloundecane
CID 12715310
1-[4-[3-(4-piperidin-1-ylsulfonylphenyl)propyl]phenyl]sulfonylpiperidine
CID 124779418
1-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]-2-(4-piperidin-1-ylsulfonylphenyl)ethanone
CID 55972850
N-[(4-methylphenyl)methyl]-4-piperidin-1-ylsulfonylaniline
CID 110826196
3-methyl-6-piperidin-1-ylsulfonyl-2H-indazole
CID 177233056
5-[(4-methylphenyl)methyl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-oxadiazole
CID 53075221
1-[4-(4-methylphenyl)phenyl]sulfonylazepane
CID 852205
1-[4-(2-methylpropyl)phenyl]sulfonylpyrrolidine
CID 778269
(11E)-1-(4-methylphenyl)sulfonyl-1-azacyclohenicos-11-ene
CID 11396698

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(azepan-1-ylsulfonyl)phenyl]methyl]-3-methyl-1H-pyridazin-6-one?
The IUPAC name of 5-[[4-(azepan-1-ylsulfonyl)phenyl]methyl]-3-methyl-1H-pyridazin-6-one (CID 46270699) is 5-[[4-(azepan-1-ylsulfonyl)phenyl]methyl]-3-methyl-1H-pyridazin-6-one.
What is the SMILES notation for 5-[[4-(azepan-1-ylsulfonyl)phenyl]methyl]-3-methyl-1H-pyridazin-6-one?
The canonical SMILES for 5-[[4-(azepan-1-ylsulfonyl)phenyl]methyl]-3-methyl-1H-pyridazin-6-one is Cc1cc(Cc2ccc(S(=O)(=O)N3CCCCCC3)cc2)c(=O)[nH]n1.
What is the InChIKey of 5-[[4-(azepan-1-ylsulfonyl)phenyl]methyl]-3-methyl-1H-pyridazin-6-one?
The InChIKey is VFCNNFPVPRUYJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3S/c1-14-12-16(18(22)20-19-14)13-15-6-8-17(9-7-15)25(23,24)21-10-4-2-3-5-11-21/h6-9,12H,2-5,10-11,13H2,1H3,(H,20,22).
What are the key properties of 5-[[4-(azepan-1-ylsulfonyl)phenyl]methyl]-3-methyl-1H-pyridazin-6-one?
5-[[4-(azepan-1-ylsulfonyl)phenyl]methyl]-3-methyl-1H-pyridazin-6-one has a molecular weight of 361.47 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(azepan-1-ylsulfonyl)phenyl]methyl]-3-methyl-1H-pyridazin-6-one is sourced from PubChem (CID 46270699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).