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

C26H30ClN5O4S — CID 25073350

IUPAC5-[4-[(3-aminophenyl)methylsulfonyl]piperazin-1-yl]-2-(3-chlorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one
SMILESCC1(COc2c(N3CCN(S(=O)(=O)Cc4cccc(N)c4)CC3)cnn(-c3cccc(Cl)c3)c2=O)CC1
InChIInChI=1S/C26H30ClN5O4S/c1-26(8-9-26)18-36-24-23(16-29-32(25(24)33)22-7-3-5-20(27)15-22)30-10-12-31(13-11-30)37(34,35)17-19-4-2-6-21(28)14-19/h2-7,14-16H,8-13,17-18,28H2,1H3
InChIKeyHVMKZRCGDKKIFM-UHFFFAOYSA-N
MW544.08 g/mol
LogP3.30
Rot. Bonds8

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

5-[4-[(3-aminophenyl)methylsulfonyl]piperazin-1-yl]-2-(3-chlorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one (PubChem CID 25073350) has the molecular formula C26H30ClN5O4S and a molecular weight of 544.08 g/mol. Its IUPAC name is 5-[4-[(3-aminophenyl)methylsulfonyl]piperazin-1-yl]-2-(3-chlorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one.

Molecular Properties

Compound Name5-[4-[(3-aminophenyl)methylsulfonyl]piperazin-1-yl]-2-(3-chlorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one
PubChem CID25073350
Molecular FormulaC26H30ClN5O4S
Molecular Weight544.08 g/mol
Exact Mass543.17
IUPAC Name5-[4-[(3-aminophenyl)methylsulfonyl]piperazin-1-yl]-2-(3-chlorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one
SMILESCC1(COc2c(N3CCN(S(=O)(=O)Cc4cccc(N)c4)CC3)cnn(-c3cccc(Cl)c3)c2=O)CC1
InChIInChI=1S/C26H30ClN5O4S/c1-26(8-9-26)18-36-24-23(16-29-32(25(24)33)22-7-3-5-20(27)15-22)30-10-12-31(13-11-30)37(34,35)17-19-4-2-6-21(28)14-19/h2-7,14-16H,8-13,17-18,28H2,1H3
InChIKeyHVMKZRCGDKKIFM-UHFFFAOYSA-N
XLogP3.30
TPSA110.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.08
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(3-aminophenyl)methylsulfonyl]piperazin-1-yl]-2-(3-chlorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one?
The IUPAC name of 5-[4-[(3-aminophenyl)methylsulfonyl]piperazin-1-yl]-2-(3-chlorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one (CID 25073350) is 5-[4-[(3-aminophenyl)methylsulfonyl]piperazin-1-yl]-2-(3-chlorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one.
What is the SMILES notation for 5-[4-[(3-aminophenyl)methylsulfonyl]piperazin-1-yl]-2-(3-chlorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one?
The canonical SMILES for 5-[4-[(3-aminophenyl)methylsulfonyl]piperazin-1-yl]-2-(3-chlorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one is CC1(COc2c(N3CCN(S(=O)(=O)Cc4cccc(N)c4)CC3)cnn(-c3cccc(Cl)c3)c2=O)CC1.
What is the InChIKey of 5-[4-[(3-aminophenyl)methylsulfonyl]piperazin-1-yl]-2-(3-chlorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one?
The InChIKey is HVMKZRCGDKKIFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN5O4S/c1-26(8-9-26)18-36-24-23(16-29-32(25(24)33)22-7-3-5-20(27)15-22)30-10-12-31(13-11-30)37(34,35)17-19-4-2-6-21(28)14-19/h2-7,14-16H,8-13,17-18,28H2,1H3.
What are the key properties of 5-[4-[(3-aminophenyl)methylsulfonyl]piperazin-1-yl]-2-(3-chlorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one?
5-[4-[(3-aminophenyl)methylsulfonyl]piperazin-1-yl]-2-(3-chlorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one has a molecular weight of 544.08 g/mol, XLogP of 3.30, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(3-aminophenyl)methylsulfonyl]piperazin-1-yl]-2-(3-chlorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one is sourced from PubChem (CID 25073350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).