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

C26H27N5O3S — CID 2927575

IUPAC3-[[4-[4-methyl-3-(4-methylpiperazin-1-yl)sulfonylphenyl]phthalazin-1-yl]amino]phenol
SMILESCc1ccc(-c2nnc(Nc3cccc(O)c3)c3ccccc23)cc1S(=O)(=O)N1CCN(C)CC1
InChIInChI=1S/C26H27N5O3S/c1-18-10-11-19(16-24(18)35(33,34)31-14-12-30(2)13-15-31)25-22-8-3-4-9-23(22)26(29-28-25)27-20-6-5-7-21(32)17-20/h3-11,16-17,32H,12-15H2,1-2H3,(H,27,29)
InChIKeyBKZHNQONRCDVMT-UHFFFAOYSA-N
MW489.60 g/mol
LogP3.99
Rot. Bonds5

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

3-[[4-[4-methyl-3-(4-methylpiperazin-1-yl)sulfonylphenyl]phthalazin-1-yl]amino]phenol (PubChem CID 2927575) has the molecular formula C26H27N5O3S and a molecular weight of 489.60 g/mol. Its IUPAC name is 3-[[4-[4-methyl-3-(4-methylpiperazin-1-yl)sulfonylphenyl]phthalazin-1-yl]amino]phenol.

Molecular Properties

Compound Name3-[[4-[4-methyl-3-(4-methylpiperazin-1-yl)sulfonylphenyl]phthalazin-1-yl]amino]phenol
PubChem CID2927575
Molecular FormulaC26H27N5O3S
Molecular Weight489.60 g/mol
Exact Mass489.18
IUPAC Name3-[[4-[4-methyl-3-(4-methylpiperazin-1-yl)sulfonylphenyl]phthalazin-1-yl]amino]phenol
SMILESCc1ccc(-c2nnc(Nc3cccc(O)c3)c3ccccc23)cc1S(=O)(=O)N1CCN(C)CC1
InChIInChI=1S/C26H27N5O3S/c1-18-10-11-19(16-24(18)35(33,34)31-14-12-30(2)13-15-31)25-22-8-3-4-9-23(22)26(29-28-25)27-20-6-5-7-21(32)17-20/h3-11,16-17,32H,12-15H2,1-2H3,(H,27,29)
InChIKeyBKZHNQONRCDVMT-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

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Related Compounds

N-(1-hydroxy-2-methylpropan-2-yl)-5-(4-((4-hydroxyphenyl)amino)phthalazin-1-yl)-2-methylbenzenesulfonamide
CID 1390966
ethyl N-[(5-{4-[(3-hydroxyphenyl)amino]phthalazin-1-yl}-2-methylphenyl)sulfonyl]glycinate
CID 2905413
4-((4-(4-Methyl-3-(morpholinosulfonyl)phenyl)phthalazin-1-yl)amino)phenol
CID 1394896
3-({4-[4-Methyl-3-(morpholin-4-ylsulfonyl)phenyl]phthalazin-1-yl}amino)phenol
CID 1388090
5-{4-[(4-hydroxyphenyl)amino]phthalazin-1-yl}-2-methyl-N-(tetrahydrofuran-2-ylmethyl)benzenesulfonamide
CID 3429039
N-(4-methoxyphenyl)-4-{4-methyl-3-[(4-methylpiperazin-1-yl)sulfonyl]phenyl}phthalazin-1-amine
CID 6415808
N-tert-butyl-5-{4-[(3-hydroxyphenyl)amino]phthalazin-1-yl}-2-methylbenzenesulfonamide
CID 1391651
N-(1-hydroxy-2-methylpropan-2-yl)-5-{4-[(3-hydroxyphenyl)amino]phthalazin-1-yl}-2-methylbenzenesulfonamide
CID 1414431
4-((4-(4-Hydroxyphenyl)phthalazin-1-yl)amino)benzenesulfonamide
CID 1076562
3-({4-[4-Methyl-3-(piperidin-1-ylsulfonyl)phenyl]phthalazin-1-yl}amino)phenol
CID 1419934
N-(2-hydroxyethyl)-5-(4-((4-hydroxyphenyl)amino)phthalazin-1-yl)-2-methylbenzenesulfonamide
CID 1596298
4-((4-(4-Methyl-3-(piperidin-1-ylsulfonyl)phenyl)phthalazin-1-yl)amino)phenol
CID 2904439

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[4-methyl-3-(4-methylpiperazin-1-yl)sulfonylphenyl]phthalazin-1-yl]amino]phenol?
The IUPAC name of 3-[[4-[4-methyl-3-(4-methylpiperazin-1-yl)sulfonylphenyl]phthalazin-1-yl]amino]phenol (CID 2927575) is 3-[[4-[4-methyl-3-(4-methylpiperazin-1-yl)sulfonylphenyl]phthalazin-1-yl]amino]phenol.
What is the SMILES notation for 3-[[4-[4-methyl-3-(4-methylpiperazin-1-yl)sulfonylphenyl]phthalazin-1-yl]amino]phenol?
The canonical SMILES for 3-[[4-[4-methyl-3-(4-methylpiperazin-1-yl)sulfonylphenyl]phthalazin-1-yl]amino]phenol is Cc1ccc(-c2nnc(Nc3cccc(O)c3)c3ccccc23)cc1S(=O)(=O)N1CCN(C)CC1.
What is the InChIKey of 3-[[4-[4-methyl-3-(4-methylpiperazin-1-yl)sulfonylphenyl]phthalazin-1-yl]amino]phenol?
The InChIKey is BKZHNQONRCDVMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O3S/c1-18-10-11-19(16-24(18)35(33,34)31-14-12-30(2)13-15-31)25-22-8-3-4-9-23(22)26(29-28-25)27-20-6-5-7-21(32)17-20/h3-11,16-17,32H,12-15H2,1-2H3,(H,27,29).
What are the key properties of 3-[[4-[4-methyl-3-(4-methylpiperazin-1-yl)sulfonylphenyl]phthalazin-1-yl]amino]phenol?
3-[[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 3-[[4-[4-methyl-3-(4-methylpiperazin-1-yl)sulfonylphenyl]phthalazin-1-yl]amino]phenol is sourced from PubChem (CID 2927575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).