methyl 3-[4-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)piperazin-1-yl]sulfonylbenzoate

C19H22N4O4S — CID 122281720

IUPACmethyl 3-[4-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)piperazin-1-yl]sulfonylbenzoate
SMILESCOC(=O)c1cccc(S(=O)(=O)N2CCN(c3cc4c(nn3)CCC4)CC2)c1
InChIInChI=1S/C19H22N4O4S/c1-27-19(24)15-5-2-6-16(12-15)28(25,26)23-10-8-22(9-11-23)18-13-14-4-3-7-17(14)20-21-18/h2,5-6,12-13H,3-4,7-11H2,1H3
InChIKeyZFBUXYJKKXIQBC-UHFFFAOYSA-N
MW402.48 g/mol
LogP1.26
Rot. Bonds4

About methyl 3-[4-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)piperazin-1-yl]sulfonylbenzoate

methyl 3-[4-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)piperazin-1-yl]sulfonylbenzoate (PubChem CID 122281720) has the molecular formula C19H22N4O4S and a molecular weight of 402.48 g/mol. Its IUPAC name is methyl 3-[4-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)piperazin-1-yl]sulfonylbenzoate.

Molecular Properties

Compound Namemethyl 3-[4-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)piperazin-1-yl]sulfonylbenzoate
PubChem CID122281720
Molecular FormulaC19H22N4O4S
Molecular Weight402.48 g/mol
Exact Mass402.14
IUPAC Namemethyl 3-[4-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)piperazin-1-yl]sulfonylbenzoate
SMILESCOC(=O)c1cccc(S(=O)(=O)N2CCN(c3cc4c(nn3)CCC4)CC2)c1
InChIInChI=1S/C19H22N4O4S/c1-27-19(24)15-5-2-6-16(12-15)28(25,26)23-10-8-22(9-11-23)18-13-14-4-3-7-17(14)20-21-18/h2,5-6,12-13H,3-4,7-11H2,1H3
InChIKeyZFBUXYJKKXIQBC-UHFFFAOYSA-N
XLogP1.26
TPSA92.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 3-[4-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)piperazin-1-yl]sulfonylbenzoate with MolForge

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Related Compounds

3-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-6,7-dihydro-5H-cyclopenta[c]pyridazine
CID 122281635
3-[4-(3,5-dimethylphenyl)sulfonylpiperazin-1-yl]-6,7-dihydro-5H-cyclopenta[c]pyridazine
CID 122281648
3-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-6,7-dihydro-5H-cyclopenta[c]pyridazine
CID 122281647
1-[5-[4-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]-2,2,2-trifluoroethanone
CID 122281664
methyl 3-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]sulfonyl]benzoate
CID 31766947
methyl 3-piperazin-1-ylsulfonylbenzoate
CID 39384372
methyl 3-[4-(benzenesulfonyl)piperazin-1-yl]benzoate
CID 113078504
3-[4-(2-fluoro-4-methoxyphenyl)sulfonylpiperazin-1-yl]-6,7-dihydro-5H-cyclopenta[c]pyridazine
CID 122281709
methyl 3-[4-(dimethylamino)piperidin-1-yl]sulfonylbenzoate
CID 47034018
methyl 3-(3-morpholin-4-ylsulfonylbenzoyl)oxybenzoate
CID 7924246
methyl 3-(4-benzylpiperazin-1-yl)sulfonylbenzoate
CID 31699946
3-[4-(4-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]-6,7-dihydro-5H-cyclopenta[c]pyridazine
CID 122281734

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)piperazin-1-yl]sulfonylbenzoate?
The IUPAC name of methyl 3-[4-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)piperazin-1-yl]sulfonylbenzoate (CID 122281720) is methyl 3-[4-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)piperazin-1-yl]sulfonylbenzoate.
What is the SMILES notation for methyl 3-[4-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)piperazin-1-yl]sulfonylbenzoate?
The canonical SMILES for methyl 3-[4-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)piperazin-1-yl]sulfonylbenzoate is COC(=O)c1cccc(S(=O)(=O)N2CCN(c3cc4c(nn3)CCC4)CC2)c1.
What is the InChIKey of methyl 3-[4-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)piperazin-1-yl]sulfonylbenzoate?
The InChIKey is ZFBUXYJKKXIQBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O4S/c1-27-19(24)15-5-2-6-16(12-15)28(25,26)23-10-8-22(9-11-23)18-13-14-4-3-7-17(14)20-21-18/h2,5-6,12-13H,3-4,7-11H2,1H3.
What are the key properties of methyl 3-[4-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)piperazin-1-yl]sulfonylbenzoate?
methyl 3-[4-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)piperazin-1-yl]sulfonylbenzoate has a molecular weight of 402.48 g/mol, XLogP of 1.26, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)piperazin-1-yl]sulfonylbenzoate is sourced from PubChem (CID 122281720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).