3-methyl-N'-[(2R)-1-(4-methylphenyl)sulfonylpiperidine-2-carbonyl]-4-oxophthalazine-1-carbohydrazide

C23H25N5O5S — CID 27564604

IUPAC3-methyl-N'-[(2R)-1-(4-methylphenyl)sulfonylpiperidine-2-carbonyl]-4-oxophthalazine-1-carbohydrazide
SMILESCc1ccc(S(=O)(=O)N2CCCC[C@@H]2C(=O)NNC(=O)c2nn(C)c(=O)c3ccccc23)cc1
InChIInChI=1S/C23H25N5O5S/c1-15-10-12-16(13-11-15)34(32,33)28-14-6-5-9-19(28)21(29)24-25-22(30)20-17-7-3-4-8-18(17)23(31)27(2)26-20/h3-4,7-8,10-13,19H,5-6,9,14H2,1-2H3,(H,24,29)(H,25,30)/t19-/m1/s1
InChIKeyNNIVDEMFKSHFRB-LJQANCHMSA-N
MW483.55 g/mol
LogP1.25
Rot. Bonds4

About 3-methyl-N'-[(2R)-1-(4-methylphenyl)sulfonylpiperidine-2-carbonyl]-4-oxophthalazine-1-carbohydrazide

3-methyl-N'-[(2R)-1-(4-methylphenyl)sulfonylpiperidine-2-carbonyl]-4-oxophthalazine-1-carbohydrazide (PubChem CID 27564604) has the molecular formula C23H25N5O5S and a molecular weight of 483.55 g/mol. Its IUPAC name is 3-methyl-N'-[(2R)-1-(4-methylphenyl)sulfonylpiperidine-2-carbonyl]-4-oxophthalazine-1-carbohydrazide.

Molecular Properties

Compound Name3-methyl-N'-[(2R)-1-(4-methylphenyl)sulfonylpiperidine-2-carbonyl]-4-oxophthalazine-1-carbohydrazide
PubChem CID27564604
Molecular FormulaC23H25N5O5S
Molecular Weight483.55 g/mol
Exact Mass483.16
IUPAC Name3-methyl-N'-[(2R)-1-(4-methylphenyl)sulfonylpiperidine-2-carbonyl]-4-oxophthalazine-1-carbohydrazide
SMILESCc1ccc(S(=O)(=O)N2CCCC[C@@H]2C(=O)NNC(=O)c2nn(C)c(=O)c3ccccc23)cc1
InChIInChI=1S/C23H25N5O5S/c1-15-10-12-16(13-11-15)34(32,33)28-14-6-5-9-19(28)21(29)24-25-22(30)20-17-7-3-4-8-18(17)23(31)27(2)26-20/h3-4,7-8,10-13,19H,5-6,9,14H2,1-2H3,(H,24,29)(H,25,30)/t19-/m1/s1
InChIKeyNNIVDEMFKSHFRB-LJQANCHMSA-N
XLogP1.25
TPSA130.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.55
LogP ≤ 51.25
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

1-methyl-N'-[1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]indole-3-carbohydrazide
CID 17476809
3-ethyl-N'-(1-methylsulfonylpiperidine-2-carbonyl)-4-oxophthalazine-1-carbohydrazide
CID 16580980
1-(benzenesulfonyl)-N-[(4-methylphenyl)methyl]piperidine-2-carboxamide
CID 4669339
(2R)-N'-[2-(4-methylphenoxy)acetyl]-1-(4-methylphenyl)sulfonylpiperidine-2-carbohydrazide
CID 51571149
3-methyl-N'-(4-methylsulfonylbenzoyl)-4-oxophthalazine-1-carbohydrazide
CID 26873192
N'-(2,2-dichlorocyclopropanecarbonyl)-3-methyl-4-oxophthalazine-1-carbohydrazide
CID 24654572
4-oxo-3-pentyl-N'-(1-propylsulfonylpyrrolidine-2-carbonyl)phthalazine-1-carbohydrazide
CID 55526615
(2S)-1-(4-methylphenyl)sulfonyl-N-(6-methyl-2-pyridinyl)piperidine-2-carboxamide
CID 25381432
(2R)-N-(4-acetamidophenyl)-1-(4-methylphenyl)sulfonylpiperidine-2-carboxamide
CID 8701358
N'-[(2R)-1-(4-bromophenyl)sulfonylpiperidine-2-carbonyl]pyridine-2-carbohydrazide
CID 42060829
N'-[(2S)-1-(4-bromophenyl)sulfonylpiperidine-2-carbonyl]pyridine-2-carbohydrazide
CID 42060823
3-methyl-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)-4-oxophthalazine-1-carboxamide
CID 3374362

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N'-[(2R)-1-(4-methylphenyl)sulfonylpiperidine-2-carbonyl]-4-oxophthalazine-1-carbohydrazide?
The IUPAC name of 3-methyl-N'-[(2R)-1-(4-methylphenyl)sulfonylpiperidine-2-carbonyl]-4-oxophthalazine-1-carbohydrazide (CID 27564604) is 3-methyl-N'-[(2R)-1-(4-methylphenyl)sulfonylpiperidine-2-carbonyl]-4-oxophthalazine-1-carbohydrazide.
What is the SMILES notation for 3-methyl-N'-[(2R)-1-(4-methylphenyl)sulfonylpiperidine-2-carbonyl]-4-oxophthalazine-1-carbohydrazide?
The canonical SMILES for 3-methyl-N'-[(2R)-1-(4-methylphenyl)sulfonylpiperidine-2-carbonyl]-4-oxophthalazine-1-carbohydrazide is Cc1ccc(S(=O)(=O)N2CCCC[C@@H]2C(=O)NNC(=O)c2nn(C)c(=O)c3ccccc23)cc1.
What is the InChIKey of 3-methyl-N'-[(2R)-1-(4-methylphenyl)sulfonylpiperidine-2-carbonyl]-4-oxophthalazine-1-carbohydrazide?
The InChIKey is NNIVDEMFKSHFRB-LJQANCHMSA-N. The full InChI is InChI=1S/C23H25N5O5S/c1-15-10-12-16(13-11-15)34(32,33)28-14-6-5-9-19(28)21(29)24-25-22(30)20-17-7-3-4-8-18(17)23(31)27(2)26-20/h3-4,7-8,10-13,19H,5-6,9,14H2,1-2H3,(H,24,29)(H,25,30)/t19-/m1/s1.
What are the key properties of 3-methyl-N'-[(2R)-1-(4-methylphenyl)sulfonylpiperidine-2-carbonyl]-4-oxophthalazine-1-carbohydrazide?
3-methyl-N'-[(2R)-1-(4-methylphenyl)sulfonylpiperidine-2-carbonyl]-4-oxophthalazine-1-carbohydrazide has a molecular weight of 483.55 g/mol, XLogP of 1.25, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N'-[(2R)-1-(4-methylphenyl)sulfonylpiperidine-2-carbonyl]-4-oxophthalazine-1-carbohydrazide is sourced from PubChem (CID 27564604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).