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

C31H36ClN5O8S — CID 70688526

IUPAC5-[4-[(4-amino-3-methylphenyl)methylsulfonyl]piperazin-1-yl]-2-(3-chlorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one;(Z)-but-2-enedioic acid
SMILESCc1cc(CS(=O)(=O)N2CCN(c3cnn(-c4cccc(Cl)c4)c(=O)c3OCC3(C)CC3)CC2)ccc1N.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C27H32ClN5O4S.C4H4O4/c1-19-14-20(6-7-23(19)29)17-38(35,36)32-12-10-31(11-13-32)24-16-30-33(22-5-3-4-21(28)15-22)26(34)25(24)37-18-27(2)8-9-27;5-3(6)1-2-4(7)8/h3-7,14-16H,8-13,17-18,29H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyRESUBVLBDMEJGH-BTJKTKAUSA-N
MW674.18 g/mol
LogP3.32
Rot. Bonds10

About 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

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 (PubChem CID 70688526) has the molecular formula C31H36ClN5O8S and a molecular weight of 674.18 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[4-[(4-amino-3-methylphenyl)methylsulfonyl]piperazin-1-yl]-2-(3-chlorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one;(Z)-but-2-enedioic acid
PubChem CID70688526
Molecular FormulaC31H36ClN5O8S
Molecular Weight674.18 g/mol
Exact Mass673.20
IUPAC Name5-[4-[(4-amino-3-methylphenyl)methylsulfonyl]piperazin-1-yl]-2-(3-chlorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one;(Z)-but-2-enedioic acid
SMILESCc1cc(CS(=O)(=O)N2CCN(c3cnn(-c4cccc(Cl)c4)c(=O)c3OCC3(C)CC3)CC2)ccc1N.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C27H32ClN5O4S.C4H4O4/c1-19-14-20(6-7-23(19)29)17-38(35,36)32-12-10-31(11-13-32)24-16-30-33(22-5-3-4-21(28)15-22)26(34)25(24)37-18-27(2)8-9-27;5-3(6)1-2-4(7)8/h3-7,14-16H,8-13,17-18,29H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyRESUBVLBDMEJGH-BTJKTKAUSA-N
XLogP3.32
TPSA185.36 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500674.18
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(CS(=O)(=O)N2CCN(c3cnn(-c4cccc(Cl)c4)c(=O)c3OCC3(C)CC3)CC2)ccc1N.O=C(O)/C=C\C(=O)O.
What is the InChIKey of 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?
The InChIKey is RESUBVLBDMEJGH-BTJKTKAUSA-N. The full InChI is InChI=1S/C27H32ClN5O4S.C4H4O4/c1-19-14-20(6-7-23(19)29)17-38(35,36)32-12-10-31(11-13-32)24-16-30-33(22-5-3-4-21(28)15-22)26(34)25(24)37-18-27(2)8-9-27;5-3(6)1-2-4(7)8/h3-7,14-16H,8-13,17-18,29H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of 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?
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 has a molecular weight of 674.18 g/mol, XLogP of 3.32, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 70688526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).