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

C26H29ClN4O4S — CID 25071782

IUPAC5-(4-benzylsulfonylpiperazin-1-yl)-2-(3-chlorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one
SMILESCC1(COc2c(N3CCN(S(=O)(=O)Cc4ccccc4)CC3)cnn(-c3cccc(Cl)c3)c2=O)CC1
InChIInChI=1S/C26H29ClN4O4S/c1-26(10-11-26)19-35-24-23(17-28-31(25(24)32)22-9-5-8-21(27)16-22)29-12-14-30(15-13-29)36(33,34)18-20-6-3-2-4-7-20/h2-9,16-17H,10-15,18-19H2,1H3
InChIKeySSXYYDBAADWFIY-UHFFFAOYSA-N
MW529.06 g/mol
LogP3.72
Rot. Bonds8

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

5-(4-benzylsulfonylpiperazin-1-yl)-2-(3-chlorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one (PubChem CID 25071782) has the molecular formula C26H29ClN4O4S and a molecular weight of 529.06 g/mol. Its IUPAC name is 5-(4-benzylsulfonylpiperazin-1-yl)-2-(3-chlorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one.

Molecular Properties

Compound Name5-(4-benzylsulfonylpiperazin-1-yl)-2-(3-chlorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one
PubChem CID25071782
Molecular FormulaC26H29ClN4O4S
Molecular Weight529.06 g/mol
Exact Mass528.16
IUPAC Name5-(4-benzylsulfonylpiperazin-1-yl)-2-(3-chlorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one
SMILESCC1(COc2c(N3CCN(S(=O)(=O)Cc4ccccc4)CC3)cnn(-c3cccc(Cl)c3)c2=O)CC1
InChIInChI=1S/C26H29ClN4O4S/c1-26(10-11-26)19-35-24-23(17-28-31(25(24)32)22-9-5-8-21(27)16-22)29-12-14-30(15-13-29)36(33,34)18-20-6-3-2-4-7-20/h2-9,16-17H,10-15,18-19H2,1H3
InChIKeySSXYYDBAADWFIY-UHFFFAOYSA-N
XLogP3.72
TPSA84.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.06
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

5-[4-[(4-Amino-3-chlorophenyl)methylsulfonyl]piperazin-1-yl]-2-(3,5-difluorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one
CID 25073658
5-[4-[(4-Amino-3-fluorophenyl)methylsulfonyl]piperazin-1-yl]-2-(3,5-difluorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one
CID 57767487
5-[4-[[4-Amino-3-(trifluoromethyl)phenyl]methylsulfonyl]piperazin-1-yl]-2-(3-chlorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one
CID 57769114
5-[4-[(4-Amino-3-methylphenyl)methylsulfonyl]piperazin-1-yl]-2-(3,5-difluorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one
CID 25069557
5-[4-[(4-Aminophenyl)methylsulfonyl]piperazin-1-yl]-2-(3-chlorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one
CID 25073349
5-[4-[(3-Aminophenyl)methylsulfonyl]piperazin-1-yl]-2-(3-chlorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one
CID 25073350
5-[4-[(4-Amino-3-methylphenyl)methylsulfonyl]piperazin-1-yl]-2-(3-chlorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one
CID 25074273
5-[4-[(4-Amino-3-propan-2-ylphenyl)methylsulfonyl]piperazin-1-yl]-2-(3-chlorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one
CID 57768337
5-[4-[(4-Amino-3-ethylphenyl)methylsulfonyl]piperazin-1-yl]-2-(3-chlorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one
CID 57770130
5-[4-[(4-amino-3-methylphenyl)methylsulfonyl]piperazin-1-yl]-2-(3-chlorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one;(Z)-but-2-enedioic acid
CID 70688526
5-(4-Benzylsulfonylpiperazin-1-yl)-2-(3-chlorophenyl)-4-[[1-(fluoromethyl)cyclopropyl]methoxy]pyridazin-3-one
CID 25071783
5-(4-Benzylsulfonylpiperazin-1-yl)-2-(3-chlorophenyl)-4-(cyclopentoxy)pyridazin-3-one
CID 53233687

Frequently Asked Questions

What is the IUPAC name of 5-(4-benzylsulfonylpiperazin-1-yl)-2-(3-chlorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one?
The IUPAC name of 5-(4-benzylsulfonylpiperazin-1-yl)-2-(3-chlorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one (CID 25071782) is 5-(4-benzylsulfonylpiperazin-1-yl)-2-(3-chlorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one.
What is the SMILES notation for 5-(4-benzylsulfonylpiperazin-1-yl)-2-(3-chlorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one?
The canonical SMILES for 5-(4-benzylsulfonylpiperazin-1-yl)-2-(3-chlorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one is CC1(COc2c(N3CCN(S(=O)(=O)Cc4ccccc4)CC3)cnn(-c3cccc(Cl)c3)c2=O)CC1.
What is the InChIKey of 5-(4-benzylsulfonylpiperazin-1-yl)-2-(3-chlorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one?
The InChIKey is SSXYYDBAADWFIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN4O4S/c1-26(10-11-26)19-35-24-23(17-28-31(25(24)32)22-9-5-8-21(27)16-22)29-12-14-30(15-13-29)36(33,34)18-20-6-3-2-4-7-20/h2-9,16-17H,10-15,18-19H2,1H3.
What are the key properties of 5-(4-benzylsulfonylpiperazin-1-yl)-2-(3-chlorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one?
5-(4-benzylsulfonylpiperazin-1-yl)-2-(3-chlorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one has a molecular weight of 529.06 g/mol, XLogP of 3.72, 8 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-methylcyclopropyl)methoxy]pyridazin-3-one is sourced from PubChem (CID 25071782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).