3-[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-yl]-6-pyrrolidin-1-ylpyridazine

C20H27N5O3S — CID 121053052

IUPAC3-[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-yl]-6-pyrrolidin-1-ylpyridazine
SMILESCOc1ccc(C)cc1S(=O)(=O)N1CCN(c2ccc(N3CCCC3)nn2)CC1
InChIInChI=1S/C20H27N5O3S/c1-16-5-6-17(28-2)18(15-16)29(26,27)25-13-11-24(12-14-25)20-8-7-19(21-22-20)23-9-3-4-10-23/h5-8,15H,3-4,9-14H2,1-2H3
InChIKeyQXORFDNGWNAQGW-UHFFFAOYSA-N
MW417.54 g/mol
LogP1.90
Rot. Bonds5

About 3-[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-yl]-6-pyrrolidin-1-ylpyridazine

3-[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-yl]-6-pyrrolidin-1-ylpyridazine (PubChem CID 121053052) has the molecular formula C20H27N5O3S and a molecular weight of 417.54 g/mol. Its IUPAC name is 3-[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-yl]-6-pyrrolidin-1-ylpyridazine.

Molecular Properties

Compound Name3-[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-yl]-6-pyrrolidin-1-ylpyridazine
PubChem CID121053052
Molecular FormulaC20H27N5O3S
Molecular Weight417.54 g/mol
Exact Mass417.18
IUPAC Name3-[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-yl]-6-pyrrolidin-1-ylpyridazine
SMILESCOc1ccc(C)cc1S(=O)(=O)N1CCN(c2ccc(N3CCCC3)nn2)CC1
InChIInChI=1S/C20H27N5O3S/c1-16-5-6-17(28-2)18(15-16)29(26,27)25-13-11-24(12-14-25)20-8-7-19(21-22-20)23-9-3-4-10-23/h5-8,15H,3-4,9-14H2,1-2H3
InChIKeyQXORFDNGWNAQGW-UHFFFAOYSA-N
XLogP1.90
TPSA78.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.54
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-yl]-6-(4-methylphenyl)pyridazine
CID 42110751
1,4-bis[(2-methoxy-5-methylphenyl)sulfonyl]piperazine
CID 1125110
1-[6-[4-(2-methoxyphenyl)sulfonylpiperazin-1-yl]pyridazin-3-yl]azepane
CID 122335122
3-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]-6-methylpyridazine
CID 121061024
2-[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-yl]-5-methyl-1,3,4-thiadiazole
CID 108780890
1-(2-methoxy-5-methylphenyl)sulfonyl-4-methylpiperazine
CID 746471
1-(2-methoxy-5-methylphenyl)sulfonyl-4-phenylpiperazine
CID 775526
4-[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-yl]-6-pyrrol-1-ylpyrimidine
CID 122341906
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-(3-fluoro-4-methoxyphenyl)sulfonylpiperazin-1-yl]-6-pyrrolidin-1-ylpyridazine
CID 122334502
1-(4-ethylphenyl)-4-(2-methoxy-5-methylphenyl)sulfonylpiperazine
CID 34117918

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-yl]-6-pyrrolidin-1-ylpyridazine?
The IUPAC name of 3-[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-yl]-6-pyrrolidin-1-ylpyridazine (CID 121053052) is 3-[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-yl]-6-pyrrolidin-1-ylpyridazine.
What is the SMILES notation for 3-[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-yl]-6-pyrrolidin-1-ylpyridazine?
The canonical SMILES for 3-[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-yl]-6-pyrrolidin-1-ylpyridazine is COc1ccc(C)cc1S(=O)(=O)N1CCN(c2ccc(N3CCCC3)nn2)CC1.
What is the InChIKey of 3-[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-yl]-6-pyrrolidin-1-ylpyridazine?
The InChIKey is QXORFDNGWNAQGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O3S/c1-16-5-6-17(28-2)18(15-16)29(26,27)25-13-11-24(12-14-25)20-8-7-19(21-22-20)23-9-3-4-10-23/h5-8,15H,3-4,9-14H2,1-2H3.
What are the key properties of 3-[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-yl]-6-pyrrolidin-1-ylpyridazine?
3-[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-yl]-6-pyrrolidin-1-ylpyridazine has a molecular weight of 417.54 g/mol, XLogP of 1.90, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-yl]-6-pyrrolidin-1-ylpyridazine is sourced from PubChem (CID 121053052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).