N-methyl-4-[3-oxo-3-[2-(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)hydrazinyl]propyl]benzenesulfonamide

C22H25N5O5S — CID 27566478

IUPACN-methyl-4-[3-oxo-3-[2-(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)hydrazinyl]propyl]benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(CCC(=O)NNC(=O)c2nn(C(C)C)c(=O)c3ccccc23)cc1
InChIInChI=1S/C22H25N5O5S/c1-14(2)27-22(30)18-7-5-4-6-17(18)20(26-27)21(29)25-24-19(28)13-10-15-8-11-16(12-9-15)33(31,32)23-3/h4-9,11-12,14,23H,10,13H2,1-3H3,(H,24,28)(H,25,29)
InChIKeyHKRFYRJFAJCVQL-UHFFFAOYSA-N
MW471.54 g/mol
LogP1.28
Rot. Bonds7

About N-methyl-4-[3-oxo-3-[2-(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)hydrazinyl]propyl]benzenesulfonamide

N-methyl-4-[3-oxo-3-[2-(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)hydrazinyl]propyl]benzenesulfonamide (PubChem CID 27566478) has the molecular formula C22H25N5O5S and a molecular weight of 471.54 g/mol. Its IUPAC name is N-methyl-4-[3-oxo-3-[2-(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)hydrazinyl]propyl]benzenesulfonamide.

Molecular Properties

Compound NameN-methyl-4-[3-oxo-3-[2-(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)hydrazinyl]propyl]benzenesulfonamide
PubChem CID27566478
Molecular FormulaC22H25N5O5S
Molecular Weight471.54 g/mol
Exact Mass471.16
IUPAC NameN-methyl-4-[3-oxo-3-[2-(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)hydrazinyl]propyl]benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(CCC(=O)NNC(=O)c2nn(C(C)C)c(=O)c3ccccc23)cc1
InChIInChI=1S/C22H25N5O5S/c1-14(2)27-22(30)18-7-5-4-6-17(18)20(26-27)21(29)25-24-19(28)13-10-15-8-11-16(12-9-15)33(31,32)23-3/h4-9,11-12,14,23H,10,13H2,1-3H3,(H,24,28)(H,25,29)
InChIKeyHKRFYRJFAJCVQL-UHFFFAOYSA-N
XLogP1.28
TPSA139.26 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.54
LogP ≤ 51.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(benzenesulfonyl)-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
CID 87011272
4-oxo-3-propan-2-yl-N'-[3-(2,3,4-trimethoxyphenyl)propanoyl]phthalazine-1-carbohydrazide
CID 55882502
N'-(3-cyclopentylpropanoyl)-4-oxo-3-propan-2-ylphthalazine-1-carbohydrazide
CID 26874862
N'-[2-(2-methylphenyl)acetyl]-4-oxo-3-propan-2-ylphthalazine-1-carbohydrazide
CID 27566475
N'-[3-(4-fluorophenyl)propanoyl]-3-methyl-4-oxophthalazine-1-carbohydrazide
CID 51195423
N'-[4-(methylsulfanylmethyl)benzoyl]-4-oxo-3-propan-2-ylphthalazine-1-carbohydrazide
CID 35767608
4-oxo-N'-[3-(2-oxo-1,3-benzoxazol-3-yl)propanoyl]-3-propan-2-ylphthalazine-1-carbohydrazide
CID 27566522
N'-[3-(4-ethylphenyl)propanoyl]-4-oxo-3-propylphthalazine-1-carbohydrazide
CID 9428189
N-[3-oxo-3-[2-(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)hydrazinyl]propyl]naphthalene-2-carboxamide
CID 55581098
4-oxo-N'-[4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoyl]-3-propan-2-ylphthalazine-1-carbohydrazide
CID 27566691
4-oxo-3-propan-2-yl-N'-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanoyl]phthalazine-1-carbohydrazide
CID 35767753
N'-[3-(1-methyltetrazol-5-yl)sulfanylpropanoyl]-4-oxo-3-propan-2-ylphthalazine-1-carbohydrazide
CID 55913660

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[3-oxo-3-[2-(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)hydrazinyl]propyl]benzenesulfonamide?
The IUPAC name of N-methyl-4-[3-oxo-3-[2-(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)hydrazinyl]propyl]benzenesulfonamide (CID 27566478) is N-methyl-4-[3-oxo-3-[2-(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)hydrazinyl]propyl]benzenesulfonamide.
What is the SMILES notation for N-methyl-4-[3-oxo-3-[2-(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)hydrazinyl]propyl]benzenesulfonamide?
The canonical SMILES for N-methyl-4-[3-oxo-3-[2-(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)hydrazinyl]propyl]benzenesulfonamide is CNS(=O)(=O)c1ccc(CCC(=O)NNC(=O)c2nn(C(C)C)c(=O)c3ccccc23)cc1.
What is the InChIKey of N-methyl-4-[3-oxo-3-[2-(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)hydrazinyl]propyl]benzenesulfonamide?
The InChIKey is HKRFYRJFAJCVQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O5S/c1-14(2)27-22(30)18-7-5-4-6-17(18)20(26-27)21(29)25-24-19(28)13-10-15-8-11-16(12-9-15)33(31,32)23-3/h4-9,11-12,14,23H,10,13H2,1-3H3,(H,24,28)(H,25,29).
What are the key properties of N-methyl-4-[3-oxo-3-[2-(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)hydrazinyl]propyl]benzenesulfonamide?
N-methyl-4-[3-oxo-3-[2-(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)hydrazinyl]propyl]benzenesulfonamide has a molecular weight of 471.54 g/mol, XLogP of 1.28, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[3-oxo-3-[2-(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)hydrazinyl]propyl]benzenesulfonamide is sourced from PubChem (CID 27566478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).