ethyl 4-[4-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]piperazin-1-yl]sulfonylbenzoate

C25H28N4O5S — CID 30864693

IUPACethyl 4-[4-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]piperazin-1-yl]sulfonylbenzoate
SMILESCCOC(=O)c1ccc(S(=O)(=O)N2CCN(CCn3nc(-c4ccccc4)ccc3=O)CC2)cc1
InChIInChI=1S/C25H28N4O5S/c1-2-34-25(31)21-8-10-22(11-9-21)35(32,33)28-17-14-27(15-18-28)16-19-29-24(30)13-12-23(26-29)20-6-4-3-5-7-20/h3-13H,2,14-19H2,1H3
InChIKeySYTVEPBKSVZOHU-UHFFFAOYSA-N
MW496.59 g/mol
LogP2.09
Rot. Bonds8

About ethyl 4-[4-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]piperazin-1-yl]sulfonylbenzoate

ethyl 4-[4-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]piperazin-1-yl]sulfonylbenzoate (PubChem CID 30864693) has the molecular formula C25H28N4O5S and a molecular weight of 496.59 g/mol. Its IUPAC name is ethyl 4-[4-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]piperazin-1-yl]sulfonylbenzoate.

Molecular Properties

Compound Nameethyl 4-[4-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]piperazin-1-yl]sulfonylbenzoate
PubChem CID30864693
Molecular FormulaC25H28N4O5S
Molecular Weight496.59 g/mol
Exact Mass496.18
IUPAC Nameethyl 4-[4-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]piperazin-1-yl]sulfonylbenzoate
SMILESCCOC(=O)c1ccc(S(=O)(=O)N2CCN(CCn3nc(-c4ccccc4)ccc3=O)CC2)cc1
InChIInChI=1S/C25H28N4O5S/c1-2-34-25(31)21-8-10-22(11-9-21)35(32,33)28-17-14-27(15-18-28)16-19-29-24(30)13-12-23(26-29)20-6-4-3-5-7-20/h3-13H,2,14-19H2,1H3
InChIKeySYTVEPBKSVZOHU-UHFFFAOYSA-N
XLogP2.09
TPSA101.81 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.59
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]piperazin-1-yl]sulfonylbenzoate?
The IUPAC name of ethyl 4-[4-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]piperazin-1-yl]sulfonylbenzoate (CID 30864693) is ethyl 4-[4-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]piperazin-1-yl]sulfonylbenzoate.
What is the SMILES notation for ethyl 4-[4-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]piperazin-1-yl]sulfonylbenzoate?
The canonical SMILES for ethyl 4-[4-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]piperazin-1-yl]sulfonylbenzoate is CCOC(=O)c1ccc(S(=O)(=O)N2CCN(CCn3nc(-c4ccccc4)ccc3=O)CC2)cc1.
What is the InChIKey of ethyl 4-[4-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]piperazin-1-yl]sulfonylbenzoate?
The InChIKey is SYTVEPBKSVZOHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O5S/c1-2-34-25(31)21-8-10-22(11-9-21)35(32,33)28-17-14-27(15-18-28)16-19-29-24(30)13-12-23(26-29)20-6-4-3-5-7-20/h3-13H,2,14-19H2,1H3.
What are the key properties of ethyl 4-[4-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]piperazin-1-yl]sulfonylbenzoate?
ethyl 4-[4-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]piperazin-1-yl]sulfonylbenzoate has a molecular weight of 496.59 g/mol, XLogP of 2.09, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]piperazin-1-yl]sulfonylbenzoate is sourced from PubChem (CID 30864693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).