4-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]-2-pentylphthalazin-1-one

C21H30N4O4S — CID 56544691

IUPAC4-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]-2-pentylphthalazin-1-one
SMILESCCCCCn1nc(C(=O)N2CCN(CCS(C)(=O)=O)CC2)c2ccccc2c1=O
InChIInChI=1S/C21H30N4O4S/c1-3-4-7-10-25-20(26)18-9-6-5-8-17(18)19(22-25)21(27)24-13-11-23(12-14-24)15-16-30(2,28)29/h5-6,8-9H,3-4,7,10-16H2,1-2H3
InChIKeyOGCZQJVNGIPBEF-UHFFFAOYSA-N
MW434.56 g/mol
LogP1.39
Rot. Bonds8

About 4-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]-2-pentylphthalazin-1-one

4-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]-2-pentylphthalazin-1-one (PubChem CID 56544691) has the molecular formula C21H30N4O4S and a molecular weight of 434.56 g/mol. Its IUPAC name is 4-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]-2-pentylphthalazin-1-one.

Molecular Properties

Compound Name4-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]-2-pentylphthalazin-1-one
PubChem CID56544691
Molecular FormulaC21H30N4O4S
Molecular Weight434.56 g/mol
Exact Mass434.20
IUPAC Name4-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]-2-pentylphthalazin-1-one
SMILESCCCCCn1nc(C(=O)N2CCN(CCS(C)(=O)=O)CC2)c2ccccc2c1=O
InChIInChI=1S/C21H30N4O4S/c1-3-4-7-10-25-20(26)18-9-6-5-8-17(18)19(22-25)21(27)24-13-11-23(12-14-24)15-16-30(2,28)29/h5-6,8-9H,3-4,7,10-16H2,1-2H3
InChIKeyOGCZQJVNGIPBEF-UHFFFAOYSA-N
XLogP1.39
TPSA92.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.56
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-butyl-4-(4-methylpiperazine-1-carbonyl)phthalazin-1-one
CID 9452362
4-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-2-pentylphthalazin-1-one
CID 17420770
N-[1-(4-oxo-3-pentylphthalazine-1-carbonyl)piperidin-4-yl]methanesulfonamide
CID 55478167
2-hexyl-4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phthalazin-1-one
CID 7928690
4-[4-(2-morpholin-4-ylacetyl)piperazine-1-carbonyl]-2-pentylphthalazin-1-one
CID 55496276
3-(3-methylsulfonylpropyl)-4-oxophthalazine-1-carboxylic acid
CID 63191282
2-butyl-4-[4-(furan-2-carbonyl)piperazine-1-carbonyl]phthalazin-1-one
CID 17428260
4-[4-(5-chloro-2-fluorobenzoyl)piperazine-1-carbonyl]-2-pentylphthalazin-1-one
CID 55716724
4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-2-pentylphthalazin-1-one
CID 171630980
1-(3-butyl-4-oxophthalazine-1-carbonyl)-4-phenylpiperidine-4-carboxylic acid
CID 45433460
2-butyl-4-[4-(3-chlorophenyl)piperazine-1-carbonyl]phthalazin-1-one
CID 9146689
4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-2-pentylphthalazin-1-one;hydrochloride
CID 120656192

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]-2-pentylphthalazin-1-one?
The IUPAC name of 4-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]-2-pentylphthalazin-1-one (CID 56544691) is 4-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]-2-pentylphthalazin-1-one.
What is the SMILES notation for 4-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]-2-pentylphthalazin-1-one?
The canonical SMILES for 4-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]-2-pentylphthalazin-1-one is CCCCCn1nc(C(=O)N2CCN(CCS(C)(=O)=O)CC2)c2ccccc2c1=O.
What is the InChIKey of 4-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]-2-pentylphthalazin-1-one?
The InChIKey is OGCZQJVNGIPBEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O4S/c1-3-4-7-10-25-20(26)18-9-6-5-8-17(18)19(22-25)21(27)24-13-11-23(12-14-24)15-16-30(2,28)29/h5-6,8-9H,3-4,7,10-16H2,1-2H3.
What are the key properties of 4-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]-2-pentylphthalazin-1-one?
4-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]-2-pentylphthalazin-1-one has a molecular weight of 434.56 g/mol, XLogP of 1.39, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]-2-pentylphthalazin-1-one is sourced from PubChem (CID 56544691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).