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

C27H32N4O3S — CID 53320267

IUPAC5-(4-benzylsulfonylpiperazin-1-yl)-4-cyclohexyl-2-phenylpyridazin-3-one
SMILESO=c1c(C2CCCCC2)c(N2CCN(S(=O)(=O)Cc3ccccc3)CC2)cnn1-c1ccccc1
InChIInChI=1S/C27H32N4O3S/c32-27-26(23-12-6-2-7-13-23)25(20-28-31(27)24-14-8-3-9-15-24)29-16-18-30(19-17-29)35(33,34)21-22-10-4-1-5-11-22/h1,3-5,8-11,14-15,20,23H,2,6-7,12-13,16-19,21H2
InChIKeyAGNVZANKXXDAQI-UHFFFAOYSA-N
MW492.65 g/mol
LogP3.93
Rot. Bonds6

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

5-(4-benzylsulfonylpiperazin-1-yl)-4-cyclohexyl-2-phenylpyridazin-3-one (PubChem CID 53320267) has the molecular formula C27H32N4O3S and a molecular weight of 492.65 g/mol. Its IUPAC name is 5-(4-benzylsulfonylpiperazin-1-yl)-4-cyclohexyl-2-phenylpyridazin-3-one.

Molecular Properties

Compound Name5-(4-benzylsulfonylpiperazin-1-yl)-4-cyclohexyl-2-phenylpyridazin-3-one
PubChem CID53320267
Molecular FormulaC27H32N4O3S
Molecular Weight492.65 g/mol
Exact Mass492.22
IUPAC Name5-(4-benzylsulfonylpiperazin-1-yl)-4-cyclohexyl-2-phenylpyridazin-3-one
SMILESO=c1c(C2CCCCC2)c(N2CCN(S(=O)(=O)Cc3ccccc3)CC2)cnn1-c1ccccc1
InChIInChI=1S/C27H32N4O3S/c32-27-26(23-12-6-2-7-13-23)25(20-28-31(27)24-14-8-3-9-15-24)29-16-18-30(19-17-29)35(33,34)21-22-10-4-1-5-11-22/h1,3-5,8-11,14-15,20,23H,2,6-7,12-13,16-19,21H2
InChIKeyAGNVZANKXXDAQI-UHFFFAOYSA-N
XLogP3.93
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.65
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(4-benzylsulfonylpiperazin-1-yl)-4-cyclohexyl-2-phenylpyridazin-3-one?
The IUPAC name of 5-(4-benzylsulfonylpiperazin-1-yl)-4-cyclohexyl-2-phenylpyridazin-3-one (CID 53320267) is 5-(4-benzylsulfonylpiperazin-1-yl)-4-cyclohexyl-2-phenylpyridazin-3-one.
What is the SMILES notation for 5-(4-benzylsulfonylpiperazin-1-yl)-4-cyclohexyl-2-phenylpyridazin-3-one?
The canonical SMILES for 5-(4-benzylsulfonylpiperazin-1-yl)-4-cyclohexyl-2-phenylpyridazin-3-one is O=c1c(C2CCCCC2)c(N2CCN(S(=O)(=O)Cc3ccccc3)CC2)cnn1-c1ccccc1.
What is the InChIKey of 5-(4-benzylsulfonylpiperazin-1-yl)-4-cyclohexyl-2-phenylpyridazin-3-one?
The InChIKey is AGNVZANKXXDAQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O3S/c32-27-26(23-12-6-2-7-13-23)25(20-28-31(27)24-14-8-3-9-15-24)29-16-18-30(19-17-29)35(33,34)21-22-10-4-1-5-11-22/h1,3-5,8-11,14-15,20,23H,2,6-7,12-13,16-19,21H2.
What are the key properties of 5-(4-benzylsulfonylpiperazin-1-yl)-4-cyclohexyl-2-phenylpyridazin-3-one?
5-(4-benzylsulfonylpiperazin-1-yl)-4-cyclohexyl-2-phenylpyridazin-3-one has a molecular weight of 492.65 g/mol, XLogP of 3.93, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-benzylsulfonylpiperazin-1-yl)-4-cyclohexyl-2-phenylpyridazin-3-one is sourced from PubChem (CID 53320267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).