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

C53H59Cl2IN8O10S3 — CID 162229954

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

2-(3-chlorophenyl)-5-[4-[(3-iodophenyl)methylsulfonyl]piperazin-1-yl]-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one;2-(3-chlorophenyl)-4-[(1-methylcyclopropyl)methoxy]-5-[4-[(3-methylsulfonylphenyl)methylsulfonyl]piperazin-1-yl]pyridazin-3-one (PubChem CID 162229954) has the molecular formula C53H59Cl2IN8O10S3 and a molecular weight of 1262.11 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-5-[4-[(3-iodophenyl)methylsulfonyl]piperazin-1-yl]-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one;2-(3-chlorophenyl)-4-[(1-methylcyclopropyl)methoxy]-5-[4-[(3-methylsulfonylphenyl)methylsulfonyl]piperazin-1-yl]pyridazin-3-one.

Molecular Properties

• Compound Name: 2-(3-chlorophenyl)-5-[4-[(3-iodophenyl)methylsulfonyl]piperazin-1-yl]-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one;2-(3-chlorophenyl)-4-[(1-methylcyclopropyl)methoxy]-5-[4-[(3-methylsulfonylphenyl)methylsulfonyl]piperazin-1-yl]pyridazin-3-one
• PubChem CID: 162229954
• Molecular Formula: C53H59Cl2IN8O10S3
• Molecular Weight: 1262.11 g/mol
• Exact Mass: 1260.19
• IUPAC Name: 2-(3-chlorophenyl)-5-[4-[(3-iodophenyl)methylsulfonyl]piperazin-1-yl]-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one;2-(3-chlorophenyl)-4-[(1-methylcyclopropyl)methoxy]-5-[4-[(3-methylsulfonylphenyl)methylsulfonyl]piperazin-1-yl]pyridazin-3-one
• SMILES: CC1(COc2c(N3CCN(S(=O)(=O)Cc4cccc(I)c4)CC3)cnn(-c3cccc(Cl)c3)c2=O)CC1.CC1(COc2c(N3CCN(S(=O)(=O)Cc4cccc(S(C)(=O)=O)c4)CC3)cnn(-c3cccc(Cl)c3)c2=O)CC1
• InChI: InChI=1S/C27H31ClN4O6S2.C26H28ClIN4O4S/c1-27(9-10-27)19-38-25-24(17-29-32(26(25)33)22-7-4-6-21(28)16-22)30-11-13-31(14-12-30)40(36,37)18-20-5-3-8-23(15-20)39(2,34)35;1-26(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/h3-8,15-17H,9-14,18-19H2,1-2H3;2-7,14-16H,8-13,17-18H2,1H3
• InChIKey: ZVHCMZZNHCTQJZ-UHFFFAOYSA-N
• XLogP: 7.44
• TPSA: 203.62 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 17
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1262.11
LogP ≤ 5	7.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-5-[4-[(3-iodophenyl)methylsulfonyl]piperazin-1-yl]-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one;2-(3-chlorophenyl)-4-[(1-methylcyclopropyl)methoxy]-5-[4-[(3-methylsulfonylphenyl)methylsulfonyl]piperazin-1-yl]pyridazin-3-one?

The IUPAC name of 2-(3-chlorophenyl)-5-[4-[(3-iodophenyl)methylsulfonyl]piperazin-1-yl]-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one;2-(3-chlorophenyl)-4-[(1-methylcyclopropyl)methoxy]-5-[4-[(3-methylsulfonylphenyl)methylsulfonyl]piperazin-1-yl]pyridazin-3-one (CID 162229954) is 2-(3-chlorophenyl)-5-[4-[(3-iodophenyl)methylsulfonyl]piperazin-1-yl]-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one;2-(3-chlorophenyl)-4-[(1-methylcyclopropyl)methoxy]-5-[4-[(3-methylsulfonylphenyl)methylsulfonyl]piperazin-1-yl]pyridazin-3-one.

What is the SMILES notation for 2-(3-chlorophenyl)-5-[4-[(3-iodophenyl)methylsulfonyl]piperazin-1-yl]-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one;2-(3-chlorophenyl)-4-[(1-methylcyclopropyl)methoxy]-5-[4-[(3-methylsulfonylphenyl)methylsulfonyl]piperazin-1-yl]pyridazin-3-one?

The canonical SMILES for 2-(3-chlorophenyl)-5-[4-[(3-iodophenyl)methylsulfonyl]piperazin-1-yl]-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one;2-(3-chlorophenyl)-4-[(1-methylcyclopropyl)methoxy]-5-[4-[(3-methylsulfonylphenyl)methylsulfonyl]piperazin-1-yl]pyridazin-3-one is CC1(COc2c(N3CCN(S(=O)(=O)Cc4cccc(I)c4)CC3)cnn(-c3cccc(Cl)c3)c2=O)CC1.CC1(COc2c(N3CCN(S(=O)(=O)Cc4cccc(S(C)(=O)=O)c4)CC3)cnn(-c3cccc(Cl)c3)c2=O)CC1.

What is the InChIKey of 2-(3-chlorophenyl)-5-[4-[(3-iodophenyl)methylsulfonyl]piperazin-1-yl]-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one;2-(3-chlorophenyl)-4-[(1-methylcyclopropyl)methoxy]-5-[4-[(3-methylsulfonylphenyl)methylsulfonyl]piperazin-1-yl]pyridazin-3-one?

The InChIKey is ZVHCMZZNHCTQJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN4O6S2.C26H28ClIN4O4S/c1-27(9-10-27)19-38-25-24(17-29-32(26(25)33)22-7-4-6-21(28)16-22)30-11-13-31(14-12-30)40(36,37)18-20-5-3-8-23(15-20)39(2,34)35;1-26(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/h3-8,15-17H,9-14,18-19H2,1-2H3;2-7,14-16H,8-13,17-18H2,1H3.

What are the key properties of 2-(3-chlorophenyl)-5-[4-[(3-iodophenyl)methylsulfonyl]piperazin-1-yl]-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one;2-(3-chlorophenyl)-4-[(1-methylcyclopropyl)methoxy]-5-[4-[(3-methylsulfonylphenyl)methylsulfonyl]piperazin-1-yl]pyridazin-3-one?

2-(3-chlorophenyl)-5-[4-[(3-iodophenyl)methylsulfonyl]piperazin-1-yl]-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one;2-(3-chlorophenyl)-4-[(1-methylcyclopropyl)methoxy]-5-[4-[(3-methylsulfonylphenyl)methylsulfonyl]piperazin-1-yl]pyridazin-3-one has a molecular weight of 1262.11 g/mol, XLogP of 7.44, 17 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-chlorophenyl)-5-[4-[(3-iodophenyl)methylsulfonyl]piperazin-1-yl]-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one;2-(3-chlorophenyl)-4-[(1-methylcyclopropyl)methoxy]-5-[4-[(3-methylsulfonylphenyl)methylsulfonyl]piperazin-1-yl]pyridazin-3-one is sourced from PubChem (CID 162229954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).