3-ethyl-N'-(1-methylsulfonylpiperidine-2-carbonyl)-4-oxophthalazine-1-carbohydrazide

C18H23N5O5S — CID 16580980

IUPAC3-ethyl-N'-(1-methylsulfonylpiperidine-2-carbonyl)-4-oxophthalazine-1-carbohydrazide
SMILESCCn1nc(C(=O)NNC(=O)C2CCCCN2S(C)(=O)=O)c2ccccc2c1=O
InChIInChI=1S/C18H23N5O5S/c1-3-22-18(26)13-9-5-4-8-12(13)15(21-22)17(25)20-19-16(24)14-10-6-7-11-23(14)29(2,27)28/h4-5,8-9,14H,3,6-7,10-11H2,1-2H3,(H,19,24)(H,20,25)
InChIKeyLSUPAROQPQYMLD-UHFFFAOYSA-N
MW421.48 g/mol
LogP-0.01
Rot. Bonds4

About 3-ethyl-N'-(1-methylsulfonylpiperidine-2-carbonyl)-4-oxophthalazine-1-carbohydrazide

3-ethyl-N'-(1-methylsulfonylpiperidine-2-carbonyl)-4-oxophthalazine-1-carbohydrazide (PubChem CID 16580980) has the molecular formula C18H23N5O5S and a molecular weight of 421.48 g/mol. Its IUPAC name is 3-ethyl-N'-(1-methylsulfonylpiperidine-2-carbonyl)-4-oxophthalazine-1-carbohydrazide.

Molecular Properties

Compound Name3-ethyl-N'-(1-methylsulfonylpiperidine-2-carbonyl)-4-oxophthalazine-1-carbohydrazide
PubChem CID16580980
Molecular FormulaC18H23N5O5S
Molecular Weight421.48 g/mol
Exact Mass421.14
IUPAC Name3-ethyl-N'-(1-methylsulfonylpiperidine-2-carbonyl)-4-oxophthalazine-1-carbohydrazide
SMILESCCn1nc(C(=O)NNC(=O)C2CCCCN2S(C)(=O)=O)c2ccccc2c1=O
InChIInChI=1S/C18H23N5O5S/c1-3-22-18(26)13-9-5-4-8-12(13)15(21-22)17(25)20-19-16(24)14-10-6-7-11-23(14)29(2,27)28/h4-5,8-9,14H,3,6-7,10-11H2,1-2H3,(H,19,24)(H,20,25)
InChIKeyLSUPAROQPQYMLD-UHFFFAOYSA-N
XLogP-0.01
TPSA130.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 5-0.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-oxo-3-pentyl-N'-(1-propylsulfonylpyrrolidine-2-carbonyl)phthalazine-1-carbohydrazide
CID 55526615
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CID 24663164
3-methyl-N'-[(2R)-1-(4-methylphenyl)sulfonylpiperidine-2-carbonyl]-4-oxophthalazine-1-carbohydrazide
CID 27564604
3-ethyl-N'-[1-(furan-2-carbonyl)piperidine-4-carbonyl]-4-oxophthalazine-1-carbohydrazide
CID 26281878
N'-(cyclohex-3-ene-1-carbonyl)-4-oxo-3-propylphthalazine-1-carbohydrazide
CID 42888146
N'-(4-cyclohexylbutanoyl)-3-ethyl-4-oxophthalazine-1-carbohydrazide
CID 7979954
1-butyl-3-[(3-ethyl-4-oxophthalazine-1-carbonyl)amino]thiourea
CID 8746089
3-ethyl-N'-(5-methylthiophene-2-carbonyl)-4-oxophthalazine-1-carbohydrazide
CID 27563716
N-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-3-ethyl-4-oxophthalazine-1-carboxamide
CID 25444498
N'-[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide
CID 60519820
N-(3-cyclopentylsulfonylphenyl)-3-ethyl-4-oxophthalazine-1-carboxamide
CID 39209393
3-ethyl-4-oxo-N'-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetyl]phthalazine-1-carbohydrazide
CID 35767282

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-N'-(1-methylsulfonylpiperidine-2-carbonyl)-4-oxophthalazine-1-carbohydrazide?
The IUPAC name of 3-ethyl-N'-(1-methylsulfonylpiperidine-2-carbonyl)-4-oxophthalazine-1-carbohydrazide (CID 16580980) is 3-ethyl-N'-(1-methylsulfonylpiperidine-2-carbonyl)-4-oxophthalazine-1-carbohydrazide.
What is the SMILES notation for 3-ethyl-N'-(1-methylsulfonylpiperidine-2-carbonyl)-4-oxophthalazine-1-carbohydrazide?
The canonical SMILES for 3-ethyl-N'-(1-methylsulfonylpiperidine-2-carbonyl)-4-oxophthalazine-1-carbohydrazide is CCn1nc(C(=O)NNC(=O)C2CCCCN2S(C)(=O)=O)c2ccccc2c1=O.
What is the InChIKey of 3-ethyl-N'-(1-methylsulfonylpiperidine-2-carbonyl)-4-oxophthalazine-1-carbohydrazide?
The InChIKey is LSUPAROQPQYMLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O5S/c1-3-22-18(26)13-9-5-4-8-12(13)15(21-22)17(25)20-19-16(24)14-10-6-7-11-23(14)29(2,27)28/h4-5,8-9,14H,3,6-7,10-11H2,1-2H3,(H,19,24)(H,20,25).
What are the key properties of 3-ethyl-N'-(1-methylsulfonylpiperidine-2-carbonyl)-4-oxophthalazine-1-carbohydrazide?
3-ethyl-N'-(1-methylsulfonylpiperidine-2-carbonyl)-4-oxophthalazine-1-carbohydrazide has a molecular weight of 421.48 g/mol, XLogP of -0.01, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-N'-(1-methylsulfonylpiperidine-2-carbonyl)-4-oxophthalazine-1-carbohydrazide is sourced from PubChem (CID 16580980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).