4-[[4-[4-methyl-3-(4-methylpiperazin-1-yl)sulfonylphenyl]phthalazin-1-yl]amino]phenol

C26H27N5O3S — CID 135419133

IUPAC4-[[4-[4-methyl-3-(4-methylpiperazin-1-yl)sulfonylphenyl]phthalazin-1-yl]amino]phenol
SMILESCc1ccc(-c2nnc(Nc3ccc(O)cc3)c3ccccc23)cc1S(=O)(=O)N1CCN(C)CC1
InChIInChI=1S/C26H27N5O3S/c1-18-7-8-19(17-24(18)35(33,34)31-15-13-30(2)14-16-31)25-22-5-3-4-6-23(22)26(29-28-25)27-20-9-11-21(32)12-10-20/h3-12,17,32H,13-16H2,1-2H3,(H,27,29)
InChIKeyJLDKBPNTKAIIHW-UHFFFAOYSA-N
MW489.60 g/mol
LogP3.99
Rot. Bonds5

About 4-[[4-[4-methyl-3-(4-methylpiperazin-1-yl)sulfonylphenyl]phthalazin-1-yl]amino]phenol

4-[[4-[4-methyl-3-(4-methylpiperazin-1-yl)sulfonylphenyl]phthalazin-1-yl]amino]phenol (PubChem CID 135419133) has the molecular formula C26H27N5O3S and a molecular weight of 489.60 g/mol. Its IUPAC name is 4-[[4-[4-methyl-3-(4-methylpiperazin-1-yl)sulfonylphenyl]phthalazin-1-yl]amino]phenol.

Molecular Properties

Compound Name4-[[4-[4-methyl-3-(4-methylpiperazin-1-yl)sulfonylphenyl]phthalazin-1-yl]amino]phenol
PubChem CID135419133
Molecular FormulaC26H27N5O3S
Molecular Weight489.60 g/mol
Exact Mass489.18
IUPAC Name4-[[4-[4-methyl-3-(4-methylpiperazin-1-yl)sulfonylphenyl]phthalazin-1-yl]amino]phenol
SMILESCc1ccc(-c2nnc(Nc3ccc(O)cc3)c3ccccc23)cc1S(=O)(=O)N1CCN(C)CC1
InChIInChI=1S/C26H27N5O3S/c1-18-7-8-19(17-24(18)35(33,34)31-15-13-30(2)14-16-31)25-22-5-3-4-6-23(22)26(29-28-25)27-20-9-11-21(32)12-10-20/h3-12,17,32H,13-16H2,1-2H3,(H,27,29)
InChIKeyJLDKBPNTKAIIHW-UHFFFAOYSA-N
XLogP3.99
TPSA98.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.60
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-methyl-3-(4-methylpiperazin-1-yl)sulfonylphenyl]phthalazin-1-yl]amino]phenol?
The IUPAC name of 4-[[4-[4-methyl-3-(4-methylpiperazin-1-yl)sulfonylphenyl]phthalazin-1-yl]amino]phenol (CID 135419133) is 4-[[4-[4-methyl-3-(4-methylpiperazin-1-yl)sulfonylphenyl]phthalazin-1-yl]amino]phenol.
What is the SMILES notation for 4-[[4-[4-methyl-3-(4-methylpiperazin-1-yl)sulfonylphenyl]phthalazin-1-yl]amino]phenol?
The canonical SMILES for 4-[[4-[4-methyl-3-(4-methylpiperazin-1-yl)sulfonylphenyl]phthalazin-1-yl]amino]phenol is Cc1ccc(-c2nnc(Nc3ccc(O)cc3)c3ccccc23)cc1S(=O)(=O)N1CCN(C)CC1.
What is the InChIKey of 4-[[4-[4-methyl-3-(4-methylpiperazin-1-yl)sulfonylphenyl]phthalazin-1-yl]amino]phenol?
The InChIKey is JLDKBPNTKAIIHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O3S/c1-18-7-8-19(17-24(18)35(33,34)31-15-13-30(2)14-16-31)25-22-5-3-4-6-23(22)26(29-28-25)27-20-9-11-21(32)12-10-20/h3-12,17,32H,13-16H2,1-2H3,(H,27,29).
What are the key properties of 4-[[4-[4-methyl-3-(4-methylpiperazin-1-yl)sulfonylphenyl]phthalazin-1-yl]amino]phenol?
4-[[4-[4-methyl-3-(4-methylpiperazin-1-yl)sulfonylphenyl]phthalazin-1-yl]amino]phenol has a molecular weight of 489.60 g/mol, XLogP of 3.99, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[4-methyl-3-(4-methylpiperazin-1-yl)sulfonylphenyl]phthalazin-1-yl]amino]phenol is sourced from PubChem (CID 135419133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).