2-(3-chlorophenyl)-5-[4-[(3,5-dimethoxy-2-nitrophenyl)methylsulfinyl]piperazin-1-yl]-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one

C28H32ClN5O7S — CID 118350859

IUPAC2-(3-chlorophenyl)-5-[4-[(3,5-dimethoxy-2-nitrophenyl)methylsulfinyl]piperazin-1-yl]-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one
SMILESCOc1cc(CS(=O)N2CCN(c3cnn(-c4cccc(Cl)c4)c(=O)c3OCC3(C)CC3)CC2)c([N+](=O)[O-])c(OC)c1
InChIInChI=1S/C28H32ClN5O7S/c1-28(7-8-28)18-41-26-23(16-30-33(27(26)35)21-6-4-5-20(29)14-21)31-9-11-32(12-10-31)42(38)17-19-13-22(39-2)15-24(40-3)25(19)34(36)37/h4-6,13-16H,7-12,17-18H2,1-3H3
InChIKeyCMNUOVYRTCACDY-UHFFFAOYSA-N
MW618.11 g/mol
LogP3.98
Rot. Bonds11

About 2-(3-chlorophenyl)-5-[4-[(3,5-dimethoxy-2-nitrophenyl)methylsulfinyl]piperazin-1-yl]-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one

2-(3-chlorophenyl)-5-[4-[(3,5-dimethoxy-2-nitrophenyl)methylsulfinyl]piperazin-1-yl]-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one (PubChem CID 118350859) has the molecular formula C28H32ClN5O7S and a molecular weight of 618.11 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-5-[4-[(3,5-dimethoxy-2-nitrophenyl)methylsulfinyl]piperazin-1-yl]-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one.

Molecular Properties

Compound Name2-(3-chlorophenyl)-5-[4-[(3,5-dimethoxy-2-nitrophenyl)methylsulfinyl]piperazin-1-yl]-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one
PubChem CID118350859
Molecular FormulaC28H32ClN5O7S
Molecular Weight618.11 g/mol
Exact Mass617.17
IUPAC Name2-(3-chlorophenyl)-5-[4-[(3,5-dimethoxy-2-nitrophenyl)methylsulfinyl]piperazin-1-yl]-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one
SMILESCOc1cc(CS(=O)N2CCN(c3cnn(-c4cccc(Cl)c4)c(=O)c3OCC3(C)CC3)CC2)c([N+](=O)[O-])c(OC)c1
InChIInChI=1S/C28H32ClN5O7S/c1-28(7-8-28)18-41-26-23(16-30-33(27(26)35)21-6-4-5-20(29)14-21)31-9-11-32(12-10-31)42(38)17-19-13-22(39-2)15-24(40-3)25(19)34(36)37/h4-6,13-16H,7-12,17-18H2,1-3H3
InChIKeyCMNUOVYRTCACDY-UHFFFAOYSA-N
XLogP3.98
TPSA129.27 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.11
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-5-[4-[(3,5-dimethoxy-2-nitrophenyl)methylsulfinyl]piperazin-1-yl]-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one?
The IUPAC name of 2-(3-chlorophenyl)-5-[4-[(3,5-dimethoxy-2-nitrophenyl)methylsulfinyl]piperazin-1-yl]-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one (CID 118350859) is 2-(3-chlorophenyl)-5-[4-[(3,5-dimethoxy-2-nitrophenyl)methylsulfinyl]piperazin-1-yl]-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one.
What is the SMILES notation for 2-(3-chlorophenyl)-5-[4-[(3,5-dimethoxy-2-nitrophenyl)methylsulfinyl]piperazin-1-yl]-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one?
The canonical SMILES for 2-(3-chlorophenyl)-5-[4-[(3,5-dimethoxy-2-nitrophenyl)methylsulfinyl]piperazin-1-yl]-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one is COc1cc(CS(=O)N2CCN(c3cnn(-c4cccc(Cl)c4)c(=O)c3OCC3(C)CC3)CC2)c([N+](=O)[O-])c(OC)c1.
What is the InChIKey of 2-(3-chlorophenyl)-5-[4-[(3,5-dimethoxy-2-nitrophenyl)methylsulfinyl]piperazin-1-yl]-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one?
The InChIKey is CMNUOVYRTCACDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClN5O7S/c1-28(7-8-28)18-41-26-23(16-30-33(27(26)35)21-6-4-5-20(29)14-21)31-9-11-32(12-10-31)42(38)17-19-13-22(39-2)15-24(40-3)25(19)34(36)37/h4-6,13-16H,7-12,17-18H2,1-3H3.
What are the key properties of 2-(3-chlorophenyl)-5-[4-[(3,5-dimethoxy-2-nitrophenyl)methylsulfinyl]piperazin-1-yl]-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one?
2-(3-chlorophenyl)-5-[4-[(3,5-dimethoxy-2-nitrophenyl)methylsulfinyl]piperazin-1-yl]-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one has a molecular weight of 618.11 g/mol, XLogP of 3.98, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-5-[4-[(3,5-dimethoxy-2-nitrophenyl)methylsulfinyl]piperazin-1-yl]-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one is sourced from PubChem (CID 118350859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).