5-(4-benzylsulfonylpiperazin-1-yl)-2-(3-chlorophenyl)-4-cyclopentyloxypyridazin-3-one

C26H29ClN4O4S — CID 53233687

IUPAC5-(4-benzylsulfonylpiperazin-1-yl)-2-(3-chlorophenyl)-4-cyclopentyloxypyridazin-3-one
SMILESO=c1c(OC2CCCC2)c(N2CCN(S(=O)(=O)Cc3ccccc3)CC2)cnn1-c1cccc(Cl)c1
InChIInChI=1S/C26H29ClN4O4S/c27-21-9-6-10-22(17-21)31-26(32)25(35-23-11-4-5-12-23)24(18-28-31)29-13-15-30(16-14-29)36(33,34)19-20-7-2-1-3-8-20/h1-3,6-10,17-18,23H,4-5,11-16,19H2
InChIKeyNNOUVVCIUCZWGO-UHFFFAOYSA-N
MW529.06 g/mol
LogP3.86
Rot. Bonds7

About 5-(4-benzylsulfonylpiperazin-1-yl)-2-(3-chlorophenyl)-4-cyclopentyloxypyridazin-3-one

5-(4-benzylsulfonylpiperazin-1-yl)-2-(3-chlorophenyl)-4-cyclopentyloxypyridazin-3-one (PubChem CID 53233687) has the molecular formula C26H29ClN4O4S and a molecular weight of 529.06 g/mol. Its IUPAC name is 5-(4-benzylsulfonylpiperazin-1-yl)-2-(3-chlorophenyl)-4-cyclopentyloxypyridazin-3-one.

Molecular Properties

Compound Name5-(4-benzylsulfonylpiperazin-1-yl)-2-(3-chlorophenyl)-4-cyclopentyloxypyridazin-3-one
PubChem CID53233687
Molecular FormulaC26H29ClN4O4S
Molecular Weight529.06 g/mol
Exact Mass528.16
IUPAC Name5-(4-benzylsulfonylpiperazin-1-yl)-2-(3-chlorophenyl)-4-cyclopentyloxypyridazin-3-one
SMILESO=c1c(OC2CCCC2)c(N2CCN(S(=O)(=O)Cc3ccccc3)CC2)cnn1-c1cccc(Cl)c1
InChIInChI=1S/C26H29ClN4O4S/c27-21-9-6-10-22(17-21)31-26(32)25(35-23-11-4-5-12-23)24(18-28-31)29-13-15-30(16-14-29)36(33,34)19-20-7-2-1-3-8-20/h1-3,6-10,17-18,23H,4-5,11-16,19H2
InChIKeyNNOUVVCIUCZWGO-UHFFFAOYSA-N
XLogP3.86
TPSA84.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.06
LogP ≤ 53.86
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)-2-(3-chlorophenyl)-4-cyclopentyloxypyridazin-3-one?
The IUPAC name of 5-(4-benzylsulfonylpiperazin-1-yl)-2-(3-chlorophenyl)-4-cyclopentyloxypyridazin-3-one (CID 53233687) is 5-(4-benzylsulfonylpiperazin-1-yl)-2-(3-chlorophenyl)-4-cyclopentyloxypyridazin-3-one.
What is the SMILES notation for 5-(4-benzylsulfonylpiperazin-1-yl)-2-(3-chlorophenyl)-4-cyclopentyloxypyridazin-3-one?
The canonical SMILES for 5-(4-benzylsulfonylpiperazin-1-yl)-2-(3-chlorophenyl)-4-cyclopentyloxypyridazin-3-one is O=c1c(OC2CCCC2)c(N2CCN(S(=O)(=O)Cc3ccccc3)CC2)cnn1-c1cccc(Cl)c1.
What is the InChIKey of 5-(4-benzylsulfonylpiperazin-1-yl)-2-(3-chlorophenyl)-4-cyclopentyloxypyridazin-3-one?
The InChIKey is NNOUVVCIUCZWGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN4O4S/c27-21-9-6-10-22(17-21)31-26(32)25(35-23-11-4-5-12-23)24(18-28-31)29-13-15-30(16-14-29)36(33,34)19-20-7-2-1-3-8-20/h1-3,6-10,17-18,23H,4-5,11-16,19H2.
What are the key properties of 5-(4-benzylsulfonylpiperazin-1-yl)-2-(3-chlorophenyl)-4-cyclopentyloxypyridazin-3-one?
5-(4-benzylsulfonylpiperazin-1-yl)-2-(3-chlorophenyl)-4-cyclopentyloxypyridazin-3-one has a molecular weight of 529.06 g/mol, XLogP of 3.86, 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)-2-(3-chlorophenyl)-4-cyclopentyloxypyridazin-3-one is sourced from PubChem (CID 53233687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).