5-(4-benzylsulfonylpiperazin-1-yl)-4-chloro-2-(2-octoxyphenyl)pyridazin-3-one;5-(4-benzylsulfonylpiperazin-1-yl)-2-(2-octoxyphenyl)-4-phenylmethoxypyridazin-3-one

C65H81ClN8O9S2 — CID 158477794

IUPAC5-(4-benzylsulfonylpiperazin-1-yl)-4-chloro-2-(2-octoxyphenyl)pyridazin-3-one;5-(4-benzylsulfonylpiperazin-1-yl)-2-(2-octoxyphenyl)-4-phenylmethoxypyridazin-3-one
SMILESCCCCCCCCOc1ccccc1-n1ncc(N2CCN(S(=O)(=O)Cc3ccccc3)CC2)c(Cl)c1=O.CCCCCCCCOc1ccccc1-n1ncc(N2CCN(S(=O)(=O)Cc3ccccc3)CC2)c(OCc2ccccc2)c1=O
InChIInChI=1S/C36H44N4O5S.C29H37ClN4O4S/c1-2-3-4-5-6-15-26-44-34-21-14-13-20-32(34)40-36(41)35(45-28-30-16-9-7-10-17-30)33(27-37-40)38-22-24-39(25-23-38)46(42,43)29-31-18-11-8-12-19-31;1-2-3-4-5-6-12-21-38-27-16-11-10-15-25(27)34-29(35)28(30)26(22-31-34)32-17-19-33(20-18-32)39(36,37)23-24-13-8-7-9-14-24/h7-14,16-21,27H,2-6,15,22-26,28-29H2,1H3;7-11,13-16,22H,2-6,12,17-21,23H2,1H3
InChIKeyHHDLOXVRHGWRDL-UHFFFAOYSA-N
MW1218.00 g/mol
LogP11.48
Rot. Bonds29

About 5-(4-benzylsulfonylpiperazin-1-yl)-4-chloro-2-(2-octoxyphenyl)pyridazin-3-one;5-(4-benzylsulfonylpiperazin-1-yl)-2-(2-octoxyphenyl)-4-phenylmethoxypyridazin-3-one

5-(4-benzylsulfonylpiperazin-1-yl)-4-chloro-2-(2-octoxyphenyl)pyridazin-3-one;5-(4-benzylsulfonylpiperazin-1-yl)-2-(2-octoxyphenyl)-4-phenylmethoxypyridazin-3-one (PubChem CID 158477794) has the molecular formula C65H81ClN8O9S2 and a molecular weight of 1218.00 g/mol. Its IUPAC name is 5-(4-benzylsulfonylpiperazin-1-yl)-4-chloro-2-(2-octoxyphenyl)pyridazin-3-one;5-(4-benzylsulfonylpiperazin-1-yl)-2-(2-octoxyphenyl)-4-phenylmethoxypyridazin-3-one.

Molecular Properties

Compound Name5-(4-benzylsulfonylpiperazin-1-yl)-4-chloro-2-(2-octoxyphenyl)pyridazin-3-one;5-(4-benzylsulfonylpiperazin-1-yl)-2-(2-octoxyphenyl)-4-phenylmethoxypyridazin-3-one
PubChem CID158477794
Molecular FormulaC65H81ClN8O9S2
Molecular Weight1218.00 g/mol
Exact Mass1216.53
IUPAC Name5-(4-benzylsulfonylpiperazin-1-yl)-4-chloro-2-(2-octoxyphenyl)pyridazin-3-one;5-(4-benzylsulfonylpiperazin-1-yl)-2-(2-octoxyphenyl)-4-phenylmethoxypyridazin-3-one
SMILESCCCCCCCCOc1ccccc1-n1ncc(N2CCN(S(=O)(=O)Cc3ccccc3)CC2)c(Cl)c1=O.CCCCCCCCOc1ccccc1-n1ncc(N2CCN(S(=O)(=O)Cc3ccccc3)CC2)c(OCc2ccccc2)c1=O
InChIInChI=1S/C36H44N4O5S.C29H37ClN4O4S/c1-2-3-4-5-6-15-26-44-34-21-14-13-20-32(34)40-36(41)35(45-28-30-16-9-7-10-17-30)33(27-37-40)38-22-24-39(25-23-38)46(42,43)29-31-18-11-8-12-19-31;1-2-3-4-5-6-12-21-38-27-16-11-10-15-25(27)34-29(35)28(30)26(22-31-34)32-17-19-33(20-18-32)39(36,37)23-24-13-8-7-9-14-24/h7-14,16-21,27H,2-6,15,22-26,28-29H2,1H3;7-11,13-16,22H,2-6,12,17-21,23H2,1H3
InChIKeyHHDLOXVRHGWRDL-UHFFFAOYSA-N
XLogP11.48
TPSA178.71 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds29
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001218.00
LogP ≤ 511.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 5-(4-benzylsulfonylpiperazin-1-yl)-4-chloro-2-(2-octoxyphenyl)pyridazin-3-one;5-(4-benzylsulfonylpiperazin-1-yl)-2-(2-octoxyphenyl)-4-phenylmethoxypyridazin-3-one with MolForge

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Related Compounds

1-benzylsulfonyl-4-(2-methoxyphenyl)piperazine
CID 669263
4-butoxy-5-[4-[(4-butoxyphenyl)methylsulfonyl]piperazin-1-yl]-2-(3-chlorophenyl)pyridazin-3-one;5-[4-[(4-butoxyphenyl)methylsulfonyl]piperazin-1-yl]-2-(3-chlorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one;2-(3-chlorophenyl)-5-[4-[(4-iodophenyl)methylsulfonyl]piperazin-1-yl]-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one
CID 161198646
5-[4-[(2-chloro-3-methylphenyl)methyl]piperazin-1-yl]-2-phenyl-4-phenylmethoxypyridazin-3-one
CID 70881027
5-[4-[(3-amino-4-butoxyphenyl)methylsulfonyl]piperazin-1-yl]-2-(3,5-difluorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one
CID 89169417
4-cyclopentyloxy-2-phenyl-5-[4-(pyridin-3-ylmethylsulfonyl)piperazin-1-yl]pyridazin-3-one
CID 53318377
1-(2-ethoxyphenyl)-4-[(4-fluorophenyl)methylsulfonyl]piperazine
CID 32673178
2-(3-chlorophenyl)-4-cyclopentyloxy-5-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]pyridazin-3-one
CID 54585687
5-[4-(4-butoxybenzoyl)piperazin-1-yl]-4-chloro-2-phenylpyridazin-3-one
CID 5295604
4-chloro-5-(4-ethoxypiperidin-1-yl)-2-phenylpyridazin-3-one
CID 133271354
4-[5-chloro-4-[4-(2-methoxyphenyl)piperazin-1-yl]-6-oxopyridazin-1-yl]benzoic acid
CID 45294211
5-(4-benzylsulfonylpiperazin-1-yl)-4,6-bis(2-ethoxyethoxy)-2-phenylpyridazin-3-one
CID 54585683
1-(2-ethoxyphenyl)-4-(3-phenylpropylsulfonyl)piperazine
CID 113077400

Frequently Asked Questions

What is the IUPAC name of 5-(4-benzylsulfonylpiperazin-1-yl)-4-chloro-2-(2-octoxyphenyl)pyridazin-3-one;5-(4-benzylsulfonylpiperazin-1-yl)-2-(2-octoxyphenyl)-4-phenylmethoxypyridazin-3-one?
The IUPAC name of 5-(4-benzylsulfonylpiperazin-1-yl)-4-chloro-2-(2-octoxyphenyl)pyridazin-3-one;5-(4-benzylsulfonylpiperazin-1-yl)-2-(2-octoxyphenyl)-4-phenylmethoxypyridazin-3-one (CID 158477794) is 5-(4-benzylsulfonylpiperazin-1-yl)-4-chloro-2-(2-octoxyphenyl)pyridazin-3-one;5-(4-benzylsulfonylpiperazin-1-yl)-2-(2-octoxyphenyl)-4-phenylmethoxypyridazin-3-one.
What is the SMILES notation for 5-(4-benzylsulfonylpiperazin-1-yl)-4-chloro-2-(2-octoxyphenyl)pyridazin-3-one;5-(4-benzylsulfonylpiperazin-1-yl)-2-(2-octoxyphenyl)-4-phenylmethoxypyridazin-3-one?
The canonical SMILES for 5-(4-benzylsulfonylpiperazin-1-yl)-4-chloro-2-(2-octoxyphenyl)pyridazin-3-one;5-(4-benzylsulfonylpiperazin-1-yl)-2-(2-octoxyphenyl)-4-phenylmethoxypyridazin-3-one is CCCCCCCCOc1ccccc1-n1ncc(N2CCN(S(=O)(=O)Cc3ccccc3)CC2)c(Cl)c1=O.CCCCCCCCOc1ccccc1-n1ncc(N2CCN(S(=O)(=O)Cc3ccccc3)CC2)c(OCc2ccccc2)c1=O.
What is the InChIKey of 5-(4-benzylsulfonylpiperazin-1-yl)-4-chloro-2-(2-octoxyphenyl)pyridazin-3-one;5-(4-benzylsulfonylpiperazin-1-yl)-2-(2-octoxyphenyl)-4-phenylmethoxypyridazin-3-one?
The InChIKey is HHDLOXVRHGWRDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44N4O5S.C29H37ClN4O4S/c1-2-3-4-5-6-15-26-44-34-21-14-13-20-32(34)40-36(41)35(45-28-30-16-9-7-10-17-30)33(27-37-40)38-22-24-39(25-23-38)46(42,43)29-31-18-11-8-12-19-31;1-2-3-4-5-6-12-21-38-27-16-11-10-15-25(27)34-29(35)28(30)26(22-31-34)32-17-19-33(20-18-32)39(36,37)23-24-13-8-7-9-14-24/h7-14,16-21,27H,2-6,15,22-26,28-29H2,1H3;7-11,13-16,22H,2-6,12,17-21,23H2,1H3.
What are the key properties of 5-(4-benzylsulfonylpiperazin-1-yl)-4-chloro-2-(2-octoxyphenyl)pyridazin-3-one;5-(4-benzylsulfonylpiperazin-1-yl)-2-(2-octoxyphenyl)-4-phenylmethoxypyridazin-3-one?
5-(4-benzylsulfonylpiperazin-1-yl)-4-chloro-2-(2-octoxyphenyl)pyridazin-3-one;5-(4-benzylsulfonylpiperazin-1-yl)-2-(2-octoxyphenyl)-4-phenylmethoxypyridazin-3-one has a molecular weight of 1218.00 g/mol, XLogP of 11.48, 29 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-benzylsulfonylpiperazin-1-yl)-4-chloro-2-(2-octoxyphenyl)pyridazin-3-one;5-(4-benzylsulfonylpiperazin-1-yl)-2-(2-octoxyphenyl)-4-phenylmethoxypyridazin-3-one is sourced from PubChem (CID 158477794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).