5-(4-benzylsulfonylpiperazin-1-yl)-2-(3-chlorophenyl)-4-[[1-(fluoromethyl)cyclopropyl]methoxy]pyridazin-3-one

C26H28ClFN4O4S — CID 25071783

IUPAC5-(4-benzylsulfonylpiperazin-1-yl)-2-(3-chlorophenyl)-4-[[1-(fluoromethyl)cyclopropyl]methoxy]pyridazin-3-one
SMILESO=c1c(OCC2(CF)CC2)c(N2CCN(S(=O)(=O)Cc3ccccc3)CC2)cnn1-c1cccc(Cl)c1
InChIInChI=1S/C26H28ClFN4O4S/c27-21-7-4-8-22(15-21)32-25(33)24(36-19-26(18-28)9-10-26)23(16-29-32)30-11-13-31(14-12-30)37(34,35)17-20-5-2-1-3-6-20/h1-8,15-16H,9-14,17-19H2
InChIKeyGYPJLFYAENCNCK-UHFFFAOYSA-N
MW547.05 g/mol
LogP3.67
Rot. Bonds9

About 5-(4-benzylsulfonylpiperazin-1-yl)-2-(3-chlorophenyl)-4-[[1-(fluoromethyl)cyclopropyl]methoxy]pyridazin-3-one

5-(4-benzylsulfonylpiperazin-1-yl)-2-(3-chlorophenyl)-4-[[1-(fluoromethyl)cyclopropyl]methoxy]pyridazin-3-one (PubChem CID 25071783) has the molecular formula C26H28ClFN4O4S and a molecular weight of 547.05 g/mol. Its IUPAC name is 5-(4-benzylsulfonylpiperazin-1-yl)-2-(3-chlorophenyl)-4-[[1-(fluoromethyl)cyclopropyl]methoxy]pyridazin-3-one.

Molecular Properties

Compound Name5-(4-benzylsulfonylpiperazin-1-yl)-2-(3-chlorophenyl)-4-[[1-(fluoromethyl)cyclopropyl]methoxy]pyridazin-3-one
PubChem CID25071783
Molecular FormulaC26H28ClFN4O4S
Molecular Weight547.05 g/mol
Exact Mass546.15
IUPAC Name5-(4-benzylsulfonylpiperazin-1-yl)-2-(3-chlorophenyl)-4-[[1-(fluoromethyl)cyclopropyl]methoxy]pyridazin-3-one
SMILESO=c1c(OCC2(CF)CC2)c(N2CCN(S(=O)(=O)Cc3ccccc3)CC2)cnn1-c1cccc(Cl)c1
InChIInChI=1S/C26H28ClFN4O4S/c27-21-7-4-8-22(15-21)32-25(33)24(36-19-26(18-28)9-10-26)23(16-29-32)30-11-13-31(14-12-30)37(34,35)17-20-5-2-1-3-6-20/h1-8,15-16H,9-14,17-19H2
InChIKeyGYPJLFYAENCNCK-UHFFFAOYSA-N
XLogP3.67
TPSA84.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.05
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(4-benzylsulfonylpiperazin-1-yl)-2-(3-chlorophenyl)-4-[[1-(fluoromethyl)cyclopropyl]methoxy]pyridazin-3-one?
The IUPAC name of 5-(4-benzylsulfonylpiperazin-1-yl)-2-(3-chlorophenyl)-4-[[1-(fluoromethyl)cyclopropyl]methoxy]pyridazin-3-one (CID 25071783) is 5-(4-benzylsulfonylpiperazin-1-yl)-2-(3-chlorophenyl)-4-[[1-(fluoromethyl)cyclopropyl]methoxy]pyridazin-3-one.
What is the SMILES notation for 5-(4-benzylsulfonylpiperazin-1-yl)-2-(3-chlorophenyl)-4-[[1-(fluoromethyl)cyclopropyl]methoxy]pyridazin-3-one?
The canonical SMILES for 5-(4-benzylsulfonylpiperazin-1-yl)-2-(3-chlorophenyl)-4-[[1-(fluoromethyl)cyclopropyl]methoxy]pyridazin-3-one is O=c1c(OCC2(CF)CC2)c(N2CCN(S(=O)(=O)Cc3ccccc3)CC2)cnn1-c1cccc(Cl)c1.
What is the InChIKey of 5-(4-benzylsulfonylpiperazin-1-yl)-2-(3-chlorophenyl)-4-[[1-(fluoromethyl)cyclopropyl]methoxy]pyridazin-3-one?
The InChIKey is GYPJLFYAENCNCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClFN4O4S/c27-21-7-4-8-22(15-21)32-25(33)24(36-19-26(18-28)9-10-26)23(16-29-32)30-11-13-31(14-12-30)37(34,35)17-20-5-2-1-3-6-20/h1-8,15-16H,9-14,17-19H2.
What are the key properties of 5-(4-benzylsulfonylpiperazin-1-yl)-2-(3-chlorophenyl)-4-[[1-(fluoromethyl)cyclopropyl]methoxy]pyridazin-3-one?
5-(4-benzylsulfonylpiperazin-1-yl)-2-(3-chlorophenyl)-4-[[1-(fluoromethyl)cyclopropyl]methoxy]pyridazin-3-one has a molecular weight of 547.05 g/mol, XLogP of 3.67, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-benzylsulfonylpiperazin-1-yl)-2-(3-chlorophenyl)-4-[[1-(fluoromethyl)cyclopropyl]methoxy]pyridazin-3-one is sourced from PubChem (CID 25071783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).