4-(3-benzyl-1,3-diazinan-1-yl)-5-[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]-2-phenylpyridazin-3-one

C31H32Cl2N6O3S — CID 59372598

IUPAC4-(3-benzyl-1,3-diazinan-1-yl)-5-[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]-2-phenylpyridazin-3-one
SMILESO=c1c(N2CCCN(Cc3ccccc3)C2)c(N2CCN(S(=O)(=O)c3cccc(Cl)c3Cl)CC2)cnn1-c1ccccc1
InChIInChI=1S/C31H32Cl2N6O3S/c32-26-13-7-14-28(29(26)33)43(41,42)38-19-17-36(18-20-38)27-21-34-39(25-11-5-2-6-12-25)31(40)30(27)37-16-8-15-35(23-37)22-24-9-3-1-4-10-24/h1-7,9-14,21H,8,15-20,22-23H2
InChIKeyBKWLKNRBTXDEKI-UHFFFAOYSA-N
MW639.61 g/mol
LogP4.72
Rot. Bonds7

About 4-(3-benzyl-1,3-diazinan-1-yl)-5-[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]-2-phenylpyridazin-3-one

4-(3-benzyl-1,3-diazinan-1-yl)-5-[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]-2-phenylpyridazin-3-one (PubChem CID 59372598) has the molecular formula C31H32Cl2N6O3S and a molecular weight of 639.61 g/mol. Its IUPAC name is 4-(3-benzyl-1,3-diazinan-1-yl)-5-[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]-2-phenylpyridazin-3-one.

Molecular Properties

Compound Name4-(3-benzyl-1,3-diazinan-1-yl)-5-[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]-2-phenylpyridazin-3-one
PubChem CID59372598
Molecular FormulaC31H32Cl2N6O3S
Molecular Weight639.61 g/mol
Exact Mass638.16
IUPAC Name4-(3-benzyl-1,3-diazinan-1-yl)-5-[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]-2-phenylpyridazin-3-one
SMILESO=c1c(N2CCCN(Cc3ccccc3)C2)c(N2CCN(S(=O)(=O)c3cccc(Cl)c3Cl)CC2)cnn1-c1ccccc1
InChIInChI=1S/C31H32Cl2N6O3S/c32-26-13-7-14-28(29(26)33)43(41,42)38-19-17-36(18-20-38)27-21-34-39(25-11-5-2-6-12-25)31(40)30(27)37-16-8-15-35(23-37)22-24-9-3-1-4-10-24/h1-7,9-14,21H,8,15-20,22-23H2
InChIKeyBKWLKNRBTXDEKI-UHFFFAOYSA-N
XLogP4.72
TPSA81.99 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500639.61
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-(3-benzyl-1,3-diazinan-1-yl)-5-[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]-2-phenylpyridazin-3-one?
The IUPAC name of 4-(3-benzyl-1,3-diazinan-1-yl)-5-[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]-2-phenylpyridazin-3-one (CID 59372598) is 4-(3-benzyl-1,3-diazinan-1-yl)-5-[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]-2-phenylpyridazin-3-one.
What is the SMILES notation for 4-(3-benzyl-1,3-diazinan-1-yl)-5-[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]-2-phenylpyridazin-3-one?
The canonical SMILES for 4-(3-benzyl-1,3-diazinan-1-yl)-5-[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]-2-phenylpyridazin-3-one is O=c1c(N2CCCN(Cc3ccccc3)C2)c(N2CCN(S(=O)(=O)c3cccc(Cl)c3Cl)CC2)cnn1-c1ccccc1.
What is the InChIKey of 4-(3-benzyl-1,3-diazinan-1-yl)-5-[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]-2-phenylpyridazin-3-one?
The InChIKey is BKWLKNRBTXDEKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32Cl2N6O3S/c32-26-13-7-14-28(29(26)33)43(41,42)38-19-17-36(18-20-38)27-21-34-39(25-11-5-2-6-12-25)31(40)30(27)37-16-8-15-35(23-37)22-24-9-3-1-4-10-24/h1-7,9-14,21H,8,15-20,22-23H2.
What are the key properties of 4-(3-benzyl-1,3-diazinan-1-yl)-5-[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]-2-phenylpyridazin-3-one?
4-(3-benzyl-1,3-diazinan-1-yl)-5-[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]-2-phenylpyridazin-3-one has a molecular weight of 639.61 g/mol, XLogP of 4.72, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-benzyl-1,3-diazinan-1-yl)-5-[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]-2-phenylpyridazin-3-one is sourced from PubChem (CID 59372598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).