benzenesulfonic acid;4-[[5-[(3R)-3-hydroxy-3-methyl-2-oxoindol-1-yl]-3-pyridinyl]methyl]-2H-phthalazin-1-one

C29H24N4O6S — CID 174241336

IUPACbenzenesulfonic acid;4-[[5-[(3R)-3-hydroxy-3-methyl-2-oxoindol-1-yl]-3-pyridinyl]methyl]-2H-phthalazin-1-one
SMILESC[C@]1(O)C(=O)N(c2cncc(Cc3n[nH]c(=O)c4ccccc34)c2)c2ccccc21.O=S(=O)(O)c1ccccc1
InChIInChI=1S/C23H18N4O3.C6H6O3S/c1-23(30)18-8-4-5-9-20(18)27(22(23)29)15-10-14(12-24-13-15)11-19-16-6-2-3-7-17(16)21(28)26-25-19;7-10(8,9)6-4-2-1-3-5-6/h2-10,12-13,30H,11H2,1H3,(H,26,28);1-5H,(H,7,8,9)/t23-;/m1./s1
InChIKeyAOSSEMKWCYWLMC-GNAFDRTKSA-N
MW556.60 g/mol
LogP3.73
Rot. Bonds4

About benzenesulfonic acid;4-[[5-[(3R)-3-hydroxy-3-methyl-2-oxoindol-1-yl]-3-pyridinyl]methyl]-2H-phthalazin-1-one

benzenesulfonic acid;4-[[5-[(3R)-3-hydroxy-3-methyl-2-oxoindol-1-yl]-3-pyridinyl]methyl]-2H-phthalazin-1-one (PubChem CID 174241336) has the molecular formula C29H24N4O6S and a molecular weight of 556.60 g/mol. Its IUPAC name is benzenesulfonic acid;4-[[5-[(3R)-3-hydroxy-3-methyl-2-oxoindol-1-yl]-3-pyridinyl]methyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Namebenzenesulfonic acid;4-[[5-[(3R)-3-hydroxy-3-methyl-2-oxoindol-1-yl]-3-pyridinyl]methyl]-2H-phthalazin-1-one
PubChem CID174241336
Molecular FormulaC29H24N4O6S
Molecular Weight556.60 g/mol
Exact Mass556.14
IUPAC Namebenzenesulfonic acid;4-[[5-[(3R)-3-hydroxy-3-methyl-2-oxoindol-1-yl]-3-pyridinyl]methyl]-2H-phthalazin-1-one
SMILESC[C@]1(O)C(=O)N(c2cncc(Cc3n[nH]c(=O)c4ccccc34)c2)c2ccccc21.O=S(=O)(O)c1ccccc1
InChIInChI=1S/C23H18N4O3.C6H6O3S/c1-23(30)18-8-4-5-9-20(18)27(22(23)29)15-10-14(12-24-13-15)11-19-16-6-2-3-7-17(16)21(28)26-25-19;7-10(8,9)6-4-2-1-3-5-6/h2-10,12-13,30H,11H2,1H3,(H,26,28);1-5H,(H,7,8,9)/t23-;/m1./s1
InChIKeyAOSSEMKWCYWLMC-GNAFDRTKSA-N
XLogP3.73
TPSA153.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.60
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

4-[[5-[(3S)-3-hydroxy-3-methyl-2-oxoindol-1-yl]-3-pyridinyl]methyl]-2H-phthalazin-1-one;methanesulfonic acid
CID 174241335
4-[[5-[3-methyl-3-(methylamino)-2-oxoindol-1-yl]-3-pyridinyl]methyl]-2H-phthalazin-1-one
CID 163274515
N-[3-methyl-2-oxo-1-[5-[(4-oxo-3H-phthalazin-1-yl)methyl]-3-pyridinyl]indol-3-yl]ethanesulfonamide
CID 172692585
7-fluoro-4-[[5-(6-fluoro-3-hydroxy-3-methyl-2-oxoindol-1-yl)-3-pyridinyl]methyl]-2H-phthalazin-1-one
CID 166492283
4-[[2-(3-hydroxy-3-methyl-2-oxoindol-1-yl)-4-pyridinyl]methyl]-2H-phthalazin-1-one
CID 166492273
1-[5-[(6-fluorophthalazin-1-yl)methyl]-3-pyridinyl]-3-hydroxy-3-methylindol-2-one
CID 175833686
7-fluoro-4-[[4-fluoro-3-(3-hydroxy-3-methyl-2-oxoindol-1-yl)phenyl]methyl]-2H-phthalazin-1-one
CID 166492246
4-[[3-(2,5-dihydroxypyrrol-1-yl)phenyl]methyl]-2H-phthalazin-1-one
CID 91219912
4-[[4-fluoro-3-(4-hydroxy-4-methylpiperidine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one;2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid
CID 161356670
4-[[3-(3-amino-3-methyl-2-oxoindol-1-yl)-4-fluorophenyl]methyl]-7-fluoro-2H-phthalazin-1-one
CID 163274545
N'-[(4-oxo-3H-phthalazin-1-yl)methyl]-N-(pyridin-4-ylmethyl)oxamide
CID 18567098
4-[[4-[methyl(sulfamoyl)amino]phenyl]methyl]-1-oxo-2H-phthalazine
CID 157040103

Frequently Asked Questions

What is the IUPAC name of benzenesulfonic acid;4-[[5-[(3R)-3-hydroxy-3-methyl-2-oxoindol-1-yl]-3-pyridinyl]methyl]-2H-phthalazin-1-one?
The IUPAC name of benzenesulfonic acid;4-[[5-[(3R)-3-hydroxy-3-methyl-2-oxoindol-1-yl]-3-pyridinyl]methyl]-2H-phthalazin-1-one (CID 174241336) is benzenesulfonic acid;4-[[5-[(3R)-3-hydroxy-3-methyl-2-oxoindol-1-yl]-3-pyridinyl]methyl]-2H-phthalazin-1-one.
What is the SMILES notation for benzenesulfonic acid;4-[[5-[(3R)-3-hydroxy-3-methyl-2-oxoindol-1-yl]-3-pyridinyl]methyl]-2H-phthalazin-1-one?
The canonical SMILES for benzenesulfonic acid;4-[[5-[(3R)-3-hydroxy-3-methyl-2-oxoindol-1-yl]-3-pyridinyl]methyl]-2H-phthalazin-1-one is C[C@]1(O)C(=O)N(c2cncc(Cc3n[nH]c(=O)c4ccccc34)c2)c2ccccc21.O=S(=O)(O)c1ccccc1.
What is the InChIKey of benzenesulfonic acid;4-[[5-[(3R)-3-hydroxy-3-methyl-2-oxoindol-1-yl]-3-pyridinyl]methyl]-2H-phthalazin-1-one?
The InChIKey is AOSSEMKWCYWLMC-GNAFDRTKSA-N. The full InChI is InChI=1S/C23H18N4O3.C6H6O3S/c1-23(30)18-8-4-5-9-20(18)27(22(23)29)15-10-14(12-24-13-15)11-19-16-6-2-3-7-17(16)21(28)26-25-19;7-10(8,9)6-4-2-1-3-5-6/h2-10,12-13,30H,11H2,1H3,(H,26,28);1-5H,(H,7,8,9)/t23-;/m1./s1.
What are the key properties of benzenesulfonic acid;4-[[5-[(3R)-3-hydroxy-3-methyl-2-oxoindol-1-yl]-3-pyridinyl]methyl]-2H-phthalazin-1-one?
benzenesulfonic acid;4-[[5-[(3R)-3-hydroxy-3-methyl-2-oxoindol-1-yl]-3-pyridinyl]methyl]-2H-phthalazin-1-one has a molecular weight of 556.60 g/mol, XLogP of 3.73, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzenesulfonic acid;4-[[5-[(3R)-3-hydroxy-3-methyl-2-oxoindol-1-yl]-3-pyridinyl]methyl]-2H-phthalazin-1-one is sourced from PubChem (CID 174241336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).