2-[2-chloro-4-[4-(3-chlorophenyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfinyl-1-pyridazin-3-ylethanone

C25H24Cl2N4O3S — CID 166720754

IUPAC2-[2-chloro-4-[4-(3-chlorophenyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfinyl-1-pyridazin-3-ylethanone
SMILESCC1C(C)N(c2cccc(Cl)c2)CCN1C(=O)c1ccc(S(=O)CC(=O)c2cccnn2)c(Cl)c1
InChIInChI=1S/C25H24Cl2N4O3S/c1-16-17(2)31(12-11-30(16)20-6-3-5-19(26)14-20)25(33)18-8-9-24(21(27)13-18)35(34)15-23(32)22-7-4-10-28-29-22/h3-10,13-14,16-17H,11-12,15H2,1-2H3
InChIKeyOIXAWQPZLMRLLK-UHFFFAOYSA-N
MW531.47 g/mol
LogP4.51
Rot. Bonds6

About 2-[2-chloro-4-[4-(3-chlorophenyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfinyl-1-pyridazin-3-ylethanone

2-[2-chloro-4-[4-(3-chlorophenyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfinyl-1-pyridazin-3-ylethanone (PubChem CID 166720754) has the molecular formula C25H24Cl2N4O3S and a molecular weight of 531.47 g/mol. Its IUPAC name is 2-[2-chloro-4-[4-(3-chlorophenyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfinyl-1-pyridazin-3-ylethanone.

Molecular Properties

Compound Name2-[2-chloro-4-[4-(3-chlorophenyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfinyl-1-pyridazin-3-ylethanone
PubChem CID166720754
Molecular FormulaC25H24Cl2N4O3S
Molecular Weight531.47 g/mol
Exact Mass530.09
IUPAC Name2-[2-chloro-4-[4-(3-chlorophenyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfinyl-1-pyridazin-3-ylethanone
SMILESCC1C(C)N(c2cccc(Cl)c2)CCN1C(=O)c1ccc(S(=O)CC(=O)c2cccnn2)c(Cl)c1
InChIInChI=1S/C25H24Cl2N4O3S/c1-16-17(2)31(12-11-30(16)20-6-3-5-19(26)14-20)25(33)18-8-9-24(21(27)13-18)35(34)15-23(32)22-7-4-10-28-29-22/h3-10,13-14,16-17H,11-12,15H2,1-2H3
InChIKeyOIXAWQPZLMRLLK-UHFFFAOYSA-N
XLogP4.51
TPSA83.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.47
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-[4-(3-chlorophenyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfinyl-1-pyridazin-3-ylethanone?
The IUPAC name of 2-[2-chloro-4-[4-(3-chlorophenyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfinyl-1-pyridazin-3-ylethanone (CID 166720754) is 2-[2-chloro-4-[4-(3-chlorophenyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfinyl-1-pyridazin-3-ylethanone.
What is the SMILES notation for 2-[2-chloro-4-[4-(3-chlorophenyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfinyl-1-pyridazin-3-ylethanone?
The canonical SMILES for 2-[2-chloro-4-[4-(3-chlorophenyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfinyl-1-pyridazin-3-ylethanone is CC1C(C)N(c2cccc(Cl)c2)CCN1C(=O)c1ccc(S(=O)CC(=O)c2cccnn2)c(Cl)c1.
What is the InChIKey of 2-[2-chloro-4-[4-(3-chlorophenyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfinyl-1-pyridazin-3-ylethanone?
The InChIKey is OIXAWQPZLMRLLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24Cl2N4O3S/c1-16-17(2)31(12-11-30(16)20-6-3-5-19(26)14-20)25(33)18-8-9-24(21(27)13-18)35(34)15-23(32)22-7-4-10-28-29-22/h3-10,13-14,16-17H,11-12,15H2,1-2H3.
What are the key properties of 2-[2-chloro-4-[4-(3-chlorophenyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfinyl-1-pyridazin-3-ylethanone?
2-[2-chloro-4-[4-(3-chlorophenyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfinyl-1-pyridazin-3-ylethanone has a molecular weight of 531.47 g/mol, XLogP of 4.51, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-4-[4-(3-chlorophenyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfinyl-1-pyridazin-3-ylethanone is sourced from PubChem (CID 166720754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).