1-[6-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]pyridazin-3-yl]azepane

C20H25Cl2N5O2S — CID 26843190

IUPAC1-[6-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]pyridazin-3-yl]azepane
SMILESO=S(=O)(c1ccc(Cl)c(Cl)c1)N1CCN(c2ccc(N3CCCCCC3)nn2)CC1
InChIInChI=1S/C20H25Cl2N5O2S/c21-17-6-5-16(15-18(17)22)30(28,29)27-13-11-26(12-14-27)20-8-7-19(23-24-20)25-9-3-1-2-4-10-25/h5-8,15H,1-4,9-14H2
InChIKeyFKMBWMSCXRHYCV-UHFFFAOYSA-N
MW470.43 g/mol
LogP3.67
Rot. Bonds4

About 1-[6-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]pyridazin-3-yl]azepane

1-[6-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]pyridazin-3-yl]azepane (PubChem CID 26843190) has the molecular formula C20H25Cl2N5O2S and a molecular weight of 470.43 g/mol. Its IUPAC name is 1-[6-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]pyridazin-3-yl]azepane.

Molecular Properties

Compound Name1-[6-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]pyridazin-3-yl]azepane
PubChem CID26843190
Molecular FormulaC20H25Cl2N5O2S
Molecular Weight470.43 g/mol
Exact Mass469.11
IUPAC Name1-[6-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]pyridazin-3-yl]azepane
SMILESO=S(=O)(c1ccc(Cl)c(Cl)c1)N1CCN(c2ccc(N3CCCCCC3)nn2)CC1
InChIInChI=1S/C20H25Cl2N5O2S/c21-17-6-5-16(15-18(17)22)30(28,29)27-13-11-26(12-14-27)20-8-7-19(23-24-20)25-9-3-1-2-4-10-25/h5-8,15H,1-4,9-14H2
InChIKeyFKMBWMSCXRHYCV-UHFFFAOYSA-N
XLogP3.67
TPSA69.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.43
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[4-(3-chloro-4-methylphenyl)sulfonylpiperazin-1-yl]-6-methylpyridazine
CID 122341388
1-[6-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]pyridazin-3-yl]azepane
CID 122335094
3-[4-(benzenesulfonyl)piperazin-1-yl]-6-pyrrolidin-1-ylpyridazine
CID 7287685
3-[4-(3-fluoro-4-methoxyphenyl)sulfonylpiperazin-1-yl]-6-pyrrolidin-1-ylpyridazine
CID 122334502
6-[4-(6-piperidin-1-ylpyridazin-3-yl)piperazin-1-yl]sulfonyl-3,4-dihydro-1H-quinolin-2-one
CID 122334820
1-(4-chlorophenyl)-4-(3,4-dichlorophenyl)sulfonylpiperazine
CID 3708259
3-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-5-methyl-1,2-oxazole
CID 110645928
1-[6-[4-(2,4,5-trimethylphenyl)sulfonylpiperazin-1-yl]pyridazin-3-yl]azepane
CID 26843188
3-piperidin-1-yl-6-[4-(2,4,5-trimethylphenyl)sulfonylpiperazin-1-yl]pyridazine
CID 7287711
3-[4-(5-chloro-2-methylphenyl)sulfonylpiperazin-1-yl]-6-pyrrolidin-1-ylpyridazine
CID 122334482
3-pyrrolidin-1-yl-6-(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)pyridazine
CID 122334543
1-(3,4-dichlorophenyl)sulfonyl-4-(4-nitro-3-piperidin-1-ylphenyl)piperazine
CID 2942744

Frequently Asked Questions

What is the IUPAC name of 1-[6-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]pyridazin-3-yl]azepane?
The IUPAC name of 1-[6-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]pyridazin-3-yl]azepane (CID 26843190) is 1-[6-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]pyridazin-3-yl]azepane.
What is the SMILES notation for 1-[6-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]pyridazin-3-yl]azepane?
The canonical SMILES for 1-[6-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]pyridazin-3-yl]azepane is O=S(=O)(c1ccc(Cl)c(Cl)c1)N1CCN(c2ccc(N3CCCCCC3)nn2)CC1.
What is the InChIKey of 1-[6-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]pyridazin-3-yl]azepane?
The InChIKey is FKMBWMSCXRHYCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25Cl2N5O2S/c21-17-6-5-16(15-18(17)22)30(28,29)27-13-11-26(12-14-27)20-8-7-19(23-24-20)25-9-3-1-2-4-10-25/h5-8,15H,1-4,9-14H2.
What are the key properties of 1-[6-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]pyridazin-3-yl]azepane?
1-[6-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]pyridazin-3-yl]azepane has a molecular weight of 470.43 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]pyridazin-3-yl]azepane is sourced from PubChem (CID 26843190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).