N-[1-(4-oxo-3-pentylphthalazine-1-carbonyl)piperidin-4-yl]methanesulfonamide

C20H28N4O4S — CID 55478167

IUPACN-[1-(4-oxo-3-pentylphthalazine-1-carbonyl)piperidin-4-yl]methanesulfonamide
SMILESCCCCCn1nc(C(=O)N2CCC(NS(C)(=O)=O)CC2)c2ccccc2c1=O
InChIInChI=1S/C20H28N4O4S/c1-3-4-7-12-24-19(25)17-9-6-5-8-16(17)18(21-24)20(26)23-13-10-15(11-14-23)22-29(2,27)28/h5-6,8-9,15,22H,3-4,7,10-14H2,1-2H3
InChIKeyYPBQOICSHILPDL-UHFFFAOYSA-N
MW420.54 g/mol
LogP1.74
Rot. Bonds7

About N-[1-(4-oxo-3-pentylphthalazine-1-carbonyl)piperidin-4-yl]methanesulfonamide

N-[1-(4-oxo-3-pentylphthalazine-1-carbonyl)piperidin-4-yl]methanesulfonamide (PubChem CID 55478167) has the molecular formula C20H28N4O4S and a molecular weight of 420.54 g/mol. Its IUPAC name is N-[1-(4-oxo-3-pentylphthalazine-1-carbonyl)piperidin-4-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[1-(4-oxo-3-pentylphthalazine-1-carbonyl)piperidin-4-yl]methanesulfonamide
PubChem CID55478167
Molecular FormulaC20H28N4O4S
Molecular Weight420.54 g/mol
Exact Mass420.18
IUPAC NameN-[1-(4-oxo-3-pentylphthalazine-1-carbonyl)piperidin-4-yl]methanesulfonamide
SMILESCCCCCn1nc(C(=O)N2CCC(NS(C)(=O)=O)CC2)c2ccccc2c1=O
InChIInChI=1S/C20H28N4O4S/c1-3-4-7-12-24-19(25)17-9-6-5-8-16(17)18(21-24)20(26)23-13-10-15(11-14-23)22-29(2,27)28/h5-6,8-9,15,22H,3-4,7,10-14H2,1-2H3
InChIKeyYPBQOICSHILPDL-UHFFFAOYSA-N
XLogP1.74
TPSA101.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.54
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-2-pentylphthalazin-1-one
CID 17420770
4-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]-2-pentylphthalazin-1-one
CID 56544691
2-butyl-4-(4-methylpiperazine-1-carbonyl)phthalazin-1-one
CID 9452362
4-[3-(1-aminoethyl)piperidine-1-carbonyl]-2-pentylphthalazin-1-one
CID 119592753
2-hexyl-4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phthalazin-1-one
CID 7928690
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
N-cyclopropyl-3-[[(4-oxo-3-pentylphthalazine-1-carbonyl)amino]carbamoyl]benzenesulfonamide
CID 27679050
4-oxo-3-pentyl-N'-(1-propylsulfonylpyrrolidine-2-carbonyl)phthalazine-1-carbohydrazide
CID 55526615
2-butyl-4-[4-(furan-2-carbonyl)piperazine-1-carbonyl]phthalazin-1-one
CID 17428260
1-(3-butyl-4-oxophthalazine-1-carbonyl)-4-phenylpiperidine-4-carboxylic acid
CID 45433460
4-[4-(2-morpholin-4-ylacetyl)piperazine-1-carbonyl]-2-pentylphthalazin-1-one
CID 55496276
4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-2-pentylphthalazin-1-one
CID 171630980

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-oxo-3-pentylphthalazine-1-carbonyl)piperidin-4-yl]methanesulfonamide?
The IUPAC name of N-[1-(4-oxo-3-pentylphthalazine-1-carbonyl)piperidin-4-yl]methanesulfonamide (CID 55478167) is N-[1-(4-oxo-3-pentylphthalazine-1-carbonyl)piperidin-4-yl]methanesulfonamide.
What is the SMILES notation for N-[1-(4-oxo-3-pentylphthalazine-1-carbonyl)piperidin-4-yl]methanesulfonamide?
The canonical SMILES for N-[1-(4-oxo-3-pentylphthalazine-1-carbonyl)piperidin-4-yl]methanesulfonamide is CCCCCn1nc(C(=O)N2CCC(NS(C)(=O)=O)CC2)c2ccccc2c1=O.
What is the InChIKey of N-[1-(4-oxo-3-pentylphthalazine-1-carbonyl)piperidin-4-yl]methanesulfonamide?
The InChIKey is YPBQOICSHILPDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O4S/c1-3-4-7-12-24-19(25)17-9-6-5-8-16(17)18(21-24)20(26)23-13-10-15(11-14-23)22-29(2,27)28/h5-6,8-9,15,22H,3-4,7,10-14H2,1-2H3.
What are the key properties of N-[1-(4-oxo-3-pentylphthalazine-1-carbonyl)piperidin-4-yl]methanesulfonamide?
N-[1-(4-oxo-3-pentylphthalazine-1-carbonyl)piperidin-4-yl]methanesulfonamide has a molecular weight of 420.54 g/mol, XLogP of 1.74, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-oxo-3-pentylphthalazine-1-carbonyl)piperidin-4-yl]methanesulfonamide is sourced from PubChem (CID 55478167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).