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

C27H32N4O4S — CID 53325383

IUPAC5-(4-benzylsulfonylpiperazin-1-yl)-4-cyclohexyloxy-2-phenylpyridazin-3-one
SMILESO=c1c(OC2CCCCC2)c(N2CCN(S(=O)(=O)Cc3ccccc3)CC2)cnn1-c1ccccc1
InChIInChI=1S/C27H32N4O4S/c32-27-26(35-24-14-8-3-9-15-24)25(20-28-31(27)23-12-6-2-7-13-23)29-16-18-30(19-17-29)36(33,34)21-22-10-4-1-5-11-22/h1-2,4-7,10-13,20,24H,3,8-9,14-19,21H2
InChIKeyUXWIXISQOYNQFJ-UHFFFAOYSA-N
MW508.64 g/mol
LogP3.60
Rot. Bonds7

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

5-(4-benzylsulfonylpiperazin-1-yl)-4-cyclohexyloxy-2-phenylpyridazin-3-one (PubChem CID 53325383) has the molecular formula C27H32N4O4S and a molecular weight of 508.64 g/mol. Its IUPAC name is 5-(4-benzylsulfonylpiperazin-1-yl)-4-cyclohexyloxy-2-phenylpyridazin-3-one.

Molecular Properties

Compound Name5-(4-benzylsulfonylpiperazin-1-yl)-4-cyclohexyloxy-2-phenylpyridazin-3-one
PubChem CID53325383
Molecular FormulaC27H32N4O4S
Molecular Weight508.64 g/mol
Exact Mass508.21
IUPAC Name5-(4-benzylsulfonylpiperazin-1-yl)-4-cyclohexyloxy-2-phenylpyridazin-3-one
SMILESO=c1c(OC2CCCCC2)c(N2CCN(S(=O)(=O)Cc3ccccc3)CC2)cnn1-c1ccccc1
InChIInChI=1S/C27H32N4O4S/c32-27-26(35-24-14-8-3-9-15-24)25(20-28-31(27)23-12-6-2-7-13-23)29-16-18-30(19-17-29)36(33,34)21-22-10-4-1-5-11-22/h1-2,4-7,10-13,20,24H,3,8-9,14-19,21H2
InChIKeyUXWIXISQOYNQFJ-UHFFFAOYSA-N
XLogP3.60
TPSA84.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.64
LogP ≤ 53.60
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-cyclohexyloxy-2-phenylpyridazin-3-one?
The IUPAC name of 5-(4-benzylsulfonylpiperazin-1-yl)-4-cyclohexyloxy-2-phenylpyridazin-3-one (CID 53325383) is 5-(4-benzylsulfonylpiperazin-1-yl)-4-cyclohexyloxy-2-phenylpyridazin-3-one.
What is the SMILES notation for 5-(4-benzylsulfonylpiperazin-1-yl)-4-cyclohexyloxy-2-phenylpyridazin-3-one?
The canonical SMILES for 5-(4-benzylsulfonylpiperazin-1-yl)-4-cyclohexyloxy-2-phenylpyridazin-3-one is O=c1c(OC2CCCCC2)c(N2CCN(S(=O)(=O)Cc3ccccc3)CC2)cnn1-c1ccccc1.
What is the InChIKey of 5-(4-benzylsulfonylpiperazin-1-yl)-4-cyclohexyloxy-2-phenylpyridazin-3-one?
The InChIKey is UXWIXISQOYNQFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O4S/c32-27-26(35-24-14-8-3-9-15-24)25(20-28-31(27)23-12-6-2-7-13-23)29-16-18-30(19-17-29)36(33,34)21-22-10-4-1-5-11-22/h1-2,4-7,10-13,20,24H,3,8-9,14-19,21H2.
What are the key properties of 5-(4-benzylsulfonylpiperazin-1-yl)-4-cyclohexyloxy-2-phenylpyridazin-3-one?
5-(4-benzylsulfonylpiperazin-1-yl)-4-cyclohexyloxy-2-phenylpyridazin-3-one has a molecular weight of 508.64 g/mol, XLogP of 3.60, 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-cyclohexyloxy-2-phenylpyridazin-3-one is sourced from PubChem (CID 53325383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).