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

C28H34N4O4S — CID 53326260

IUPAC5-(4-benzylsulfonyl-2-methylpiperazin-1-yl)-4-cyclohexyloxy-2-phenylpyridazin-3-one
SMILESCC1CN(S(=O)(=O)Cc2ccccc2)CCN1c1cnn(-c2ccccc2)c(=O)c1OC1CCCCC1
InChIInChI=1S/C28H34N4O4S/c1-22-20-30(37(34,35)21-23-11-5-2-6-12-23)17-18-31(22)26-19-29-32(24-13-7-3-8-14-24)28(33)27(26)36-25-15-9-4-10-16-25/h2-3,5-8,11-14,19,22,25H,4,9-10,15-18,20-21H2,1H3
InChIKeyJIQPKWRFTBEWJX-UHFFFAOYSA-N
MW522.67 g/mol
LogP3.98
Rot. Bonds7

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

5-(4-benzylsulfonyl-2-methylpiperazin-1-yl)-4-cyclohexyloxy-2-phenylpyridazin-3-one (PubChem CID 53326260) has the molecular formula C28H34N4O4S and a molecular weight of 522.67 g/mol. Its IUPAC name is 5-(4-benzylsulfonyl-2-methylpiperazin-1-yl)-4-cyclohexyloxy-2-phenylpyridazin-3-one.

Molecular Properties

Compound Name5-(4-benzylsulfonyl-2-methylpiperazin-1-yl)-4-cyclohexyloxy-2-phenylpyridazin-3-one
PubChem CID53326260
Molecular FormulaC28H34N4O4S
Molecular Weight522.67 g/mol
Exact Mass522.23
IUPAC Name5-(4-benzylsulfonyl-2-methylpiperazin-1-yl)-4-cyclohexyloxy-2-phenylpyridazin-3-one
SMILESCC1CN(S(=O)(=O)Cc2ccccc2)CCN1c1cnn(-c2ccccc2)c(=O)c1OC1CCCCC1
InChIInChI=1S/C28H34N4O4S/c1-22-20-30(37(34,35)21-23-11-5-2-6-12-23)17-18-31(22)26-19-29-32(24-13-7-3-8-14-24)28(33)27(26)36-25-15-9-4-10-16-25/h2-3,5-8,11-14,19,22,25H,4,9-10,15-18,20-21H2,1H3
InChIKeyJIQPKWRFTBEWJX-UHFFFAOYSA-N
XLogP3.98
TPSA84.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.67
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(4-benzylsulfonyl-2-methylpiperazin-1-yl)-4-cyclohexyloxy-2-phenylpyridazin-3-one?
The IUPAC name of 5-(4-benzylsulfonyl-2-methylpiperazin-1-yl)-4-cyclohexyloxy-2-phenylpyridazin-3-one (CID 53326260) is 5-(4-benzylsulfonyl-2-methylpiperazin-1-yl)-4-cyclohexyloxy-2-phenylpyridazin-3-one.
What is the SMILES notation for 5-(4-benzylsulfonyl-2-methylpiperazin-1-yl)-4-cyclohexyloxy-2-phenylpyridazin-3-one?
The canonical SMILES for 5-(4-benzylsulfonyl-2-methylpiperazin-1-yl)-4-cyclohexyloxy-2-phenylpyridazin-3-one is CC1CN(S(=O)(=O)Cc2ccccc2)CCN1c1cnn(-c2ccccc2)c(=O)c1OC1CCCCC1.
What is the InChIKey of 5-(4-benzylsulfonyl-2-methylpiperazin-1-yl)-4-cyclohexyloxy-2-phenylpyridazin-3-one?
The InChIKey is JIQPKWRFTBEWJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O4S/c1-22-20-30(37(34,35)21-23-11-5-2-6-12-23)17-18-31(22)26-19-29-32(24-13-7-3-8-14-24)28(33)27(26)36-25-15-9-4-10-16-25/h2-3,5-8,11-14,19,22,25H,4,9-10,15-18,20-21H2,1H3.
What are the key properties of 5-(4-benzylsulfonyl-2-methylpiperazin-1-yl)-4-cyclohexyloxy-2-phenylpyridazin-3-one?
5-(4-benzylsulfonyl-2-methylpiperazin-1-yl)-4-cyclohexyloxy-2-phenylpyridazin-3-one has a molecular weight of 522.67 g/mol, XLogP of 3.98, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-benzylsulfonyl-2-methylpiperazin-1-yl)-4-cyclohexyloxy-2-phenylpyridazin-3-one is sourced from PubChem (CID 53326260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).