5-(4-benzylsulfonylpiperazin-1-yl)-4-cyclopentyloxy-2-phenylpyridazin-3-one

C26H30N4O4S — CID 53320980

IUPAC5-(4-benzylsulfonylpiperazin-1-yl)-4-cyclopentyloxy-2-phenylpyridazin-3-one
SMILESO=c1c(OC2CCCC2)c(N2CCN(S(=O)(=O)Cc3ccccc3)CC2)cnn1-c1ccccc1
InChIInChI=1S/C26H30N4O4S/c31-26-25(34-23-13-7-8-14-23)24(19-27-30(26)22-11-5-2-6-12-22)28-15-17-29(18-16-28)35(32,33)20-21-9-3-1-4-10-21/h1-6,9-12,19,23H,7-8,13-18,20H2
InChIKeyZSHWMAHJZIDZDV-UHFFFAOYSA-N
MW494.62 g/mol
LogP3.21
Rot. Bonds7

About 5-(4-benzylsulfonylpiperazin-1-yl)-4-cyclopentyloxy-2-phenylpyridazin-3-one

5-(4-benzylsulfonylpiperazin-1-yl)-4-cyclopentyloxy-2-phenylpyridazin-3-one (PubChem CID 53320980) has the molecular formula C26H30N4O4S and a molecular weight of 494.62 g/mol. Its IUPAC name is 5-(4-benzylsulfonylpiperazin-1-yl)-4-cyclopentyloxy-2-phenylpyridazin-3-one.

Molecular Properties

Compound Name5-(4-benzylsulfonylpiperazin-1-yl)-4-cyclopentyloxy-2-phenylpyridazin-3-one
PubChem CID53320980
Molecular FormulaC26H30N4O4S
Molecular Weight494.62 g/mol
Exact Mass494.20
IUPAC Name5-(4-benzylsulfonylpiperazin-1-yl)-4-cyclopentyloxy-2-phenylpyridazin-3-one
SMILESO=c1c(OC2CCCC2)c(N2CCN(S(=O)(=O)Cc3ccccc3)CC2)cnn1-c1ccccc1
InChIInChI=1S/C26H30N4O4S/c31-26-25(34-23-13-7-8-14-23)24(19-27-30(26)22-11-5-2-6-12-22)28-15-17-29(18-16-28)35(32,33)20-21-9-3-1-4-10-21/h1-6,9-12,19,23H,7-8,13-18,20H2
InChIKeyZSHWMAHJZIDZDV-UHFFFAOYSA-N
XLogP3.21
TPSA84.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.62
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(4-benzylsulfonylpiperazin-1-yl)-4-cyclopentyloxy-2-phenylpyridazin-3-one?
The IUPAC name of 5-(4-benzylsulfonylpiperazin-1-yl)-4-cyclopentyloxy-2-phenylpyridazin-3-one (CID 53320980) is 5-(4-benzylsulfonylpiperazin-1-yl)-4-cyclopentyloxy-2-phenylpyridazin-3-one.
What is the SMILES notation for 5-(4-benzylsulfonylpiperazin-1-yl)-4-cyclopentyloxy-2-phenylpyridazin-3-one?
The canonical SMILES for 5-(4-benzylsulfonylpiperazin-1-yl)-4-cyclopentyloxy-2-phenylpyridazin-3-one is O=c1c(OC2CCCC2)c(N2CCN(S(=O)(=O)Cc3ccccc3)CC2)cnn1-c1ccccc1.
What is the InChIKey of 5-(4-benzylsulfonylpiperazin-1-yl)-4-cyclopentyloxy-2-phenylpyridazin-3-one?
The InChIKey is ZSHWMAHJZIDZDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O4S/c31-26-25(34-23-13-7-8-14-23)24(19-27-30(26)22-11-5-2-6-12-22)28-15-17-29(18-16-28)35(32,33)20-21-9-3-1-4-10-21/h1-6,9-12,19,23H,7-8,13-18,20H2.
What are the key properties of 5-(4-benzylsulfonylpiperazin-1-yl)-4-cyclopentyloxy-2-phenylpyridazin-3-one?
5-(4-benzylsulfonylpiperazin-1-yl)-4-cyclopentyloxy-2-phenylpyridazin-3-one has a molecular weight of 494.62 g/mol, XLogP of 3.21, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-benzylsulfonylpiperazin-1-yl)-4-cyclopentyloxy-2-phenylpyridazin-3-one is sourced from PubChem (CID 53320980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).