N-methyl-1-[1-(4-oxo-3H-phthalazine-1-carbonyl)piperidin-3-yl]methanesulfonamide

C16H20N4O4S — CID 166247377

IUPACN-methyl-1-[1-(4-oxo-3H-phthalazine-1-carbonyl)piperidin-3-yl]methanesulfonamide
SMILESCNS(=O)(=O)CC1CCCN(C(=O)c2n[nH]c(=O)c3ccccc23)C1
InChIInChI=1S/C16H20N4O4S/c1-17-25(23,24)10-11-5-4-8-20(9-11)16(22)14-12-6-2-3-7-13(12)15(21)19-18-14/h2-3,6-7,11,17H,4-5,8-10H2,1H3,(H,19,21)
InChIKeyKHJKMGOCGDKGCO-UHFFFAOYSA-N
MW364.43 g/mol
LogP0.32
Rot. Bonds4

About N-methyl-1-[1-(4-oxo-3H-phthalazine-1-carbonyl)piperidin-3-yl]methanesulfonamide

N-methyl-1-[1-(4-oxo-3H-phthalazine-1-carbonyl)piperidin-3-yl]methanesulfonamide (PubChem CID 166247377) has the molecular formula C16H20N4O4S and a molecular weight of 364.43 g/mol. Its IUPAC name is N-methyl-1-[1-(4-oxo-3H-phthalazine-1-carbonyl)piperidin-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-methyl-1-[1-(4-oxo-3H-phthalazine-1-carbonyl)piperidin-3-yl]methanesulfonamide
PubChem CID166247377
Molecular FormulaC16H20N4O4S
Molecular Weight364.43 g/mol
Exact Mass364.12
IUPAC NameN-methyl-1-[1-(4-oxo-3H-phthalazine-1-carbonyl)piperidin-3-yl]methanesulfonamide
SMILESCNS(=O)(=O)CC1CCCN(C(=O)c2n[nH]c(=O)c3ccccc23)C1
InChIInChI=1S/C16H20N4O4S/c1-17-25(23,24)10-11-5-4-8-20(9-11)16(22)14-12-6-2-3-7-13(12)15(21)19-18-14/h2-3,6-7,11,17H,4-5,8-10H2,1H3,(H,19,21)
InChIKeyKHJKMGOCGDKGCO-UHFFFAOYSA-N
XLogP0.32
TPSA112.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.43
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-(4-oxo-3H-phthalazine-1-carbonyl)piperazine-1-carbonyl]-2H-phthalazin-1-one
CID 167744195
4-(3-ethylsulfanylazepane-1-carbonyl)-2H-phthalazin-1-one
CID 166203105
4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-2H-phthalazin-1-one
CID 9070716
4-[(3S)-3-(5-methyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-2H-phthalazin-1-one
CID 124994289
N,N-dimethyl-2-[4-(4-oxo-3H-phthalazine-1-carbonyl)-1,4-diazepan-1-yl]acetamide
CID 38417984
4-[(3S)-3-(6-methyl-4-phenyl-2-pyridinyl)piperidine-1-carbonyl]-2H-phthalazin-1-one
CID 124991722
N-(5-methyl-2-pyridinyl)-1-(4-oxo-3H-phthalazine-1-carbonyl)piperidine-3-carboxamide
CID 154834464
8-methyl-2-(4-oxo-3H-phthalazine-1-carbonyl)-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-9-one
CID 50974829
4-[2-(cyclohexylmethyl)pyrrolidine-1-carbonyl]-2H-phthalazin-1-one
CID 71935198
4-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]-2H-phthalazin-1-one
CID 17435748
4-[(3S,4S)-3-hydroxy-4-phenylpiperidine-1-carbonyl]-2H-phthalazin-1-one
CID 16674823
4-[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidine-1-carbonyl]-2H-phthalazin-1-one
CID 50960734

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[1-(4-oxo-3H-phthalazine-1-carbonyl)piperidin-3-yl]methanesulfonamide?
The IUPAC name of N-methyl-1-[1-(4-oxo-3H-phthalazine-1-carbonyl)piperidin-3-yl]methanesulfonamide (CID 166247377) is N-methyl-1-[1-(4-oxo-3H-phthalazine-1-carbonyl)piperidin-3-yl]methanesulfonamide.
What is the SMILES notation for N-methyl-1-[1-(4-oxo-3H-phthalazine-1-carbonyl)piperidin-3-yl]methanesulfonamide?
The canonical SMILES for N-methyl-1-[1-(4-oxo-3H-phthalazine-1-carbonyl)piperidin-3-yl]methanesulfonamide is CNS(=O)(=O)CC1CCCN(C(=O)c2n[nH]c(=O)c3ccccc23)C1.
What is the InChIKey of N-methyl-1-[1-(4-oxo-3H-phthalazine-1-carbonyl)piperidin-3-yl]methanesulfonamide?
The InChIKey is KHJKMGOCGDKGCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O4S/c1-17-25(23,24)10-11-5-4-8-20(9-11)16(22)14-12-6-2-3-7-13(12)15(21)19-18-14/h2-3,6-7,11,17H,4-5,8-10H2,1H3,(H,19,21).
What are the key properties of N-methyl-1-[1-(4-oxo-3H-phthalazine-1-carbonyl)piperidin-3-yl]methanesulfonamide?
N-methyl-1-[1-(4-oxo-3H-phthalazine-1-carbonyl)piperidin-3-yl]methanesulfonamide has a molecular weight of 364.43 g/mol, XLogP of 0.32, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[1-(4-oxo-3H-phthalazine-1-carbonyl)piperidin-3-yl]methanesulfonamide is sourced from PubChem (CID 166247377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).