3-[[4-(4-methyl-3-piperidin-1-ylsulfonylphenyl)phthalazin-1-yl]amino]phenol

C26H26N4O3S — CID 1419934

IUPAC3-[[4-(4-methyl-3-piperidin-1-ylsulfonylphenyl)phthalazin-1-yl]amino]phenol
SMILESCc1ccc(-c2nnc(Nc3cccc(O)c3)c3ccccc23)cc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C26H26N4O3S/c1-18-12-13-19(16-24(18)34(32,33)30-14-5-2-6-15-30)25-22-10-3-4-11-23(22)26(29-28-25)27-20-8-7-9-21(31)17-20/h3-4,7-13,16-17,31H,2,5-6,14-15H2,1H3,(H,27,29)
InChIKeyVGBFSXKEXQYJIG-UHFFFAOYSA-N
MW474.59 g/mol
LogP5.23
Rot. Bonds5

About 3-[[4-(4-methyl-3-piperidin-1-ylsulfonylphenyl)phthalazin-1-yl]amino]phenol

3-[[4-(4-methyl-3-piperidin-1-ylsulfonylphenyl)phthalazin-1-yl]amino]phenol (PubChem CID 1419934) has the molecular formula C26H26N4O3S and a molecular weight of 474.59 g/mol. Its IUPAC name is 3-[[4-(4-methyl-3-piperidin-1-ylsulfonylphenyl)phthalazin-1-yl]amino]phenol.

Molecular Properties

Compound Name3-[[4-(4-methyl-3-piperidin-1-ylsulfonylphenyl)phthalazin-1-yl]amino]phenol
PubChem CID1419934
Molecular FormulaC26H26N4O3S
Molecular Weight474.59 g/mol
Exact Mass474.17
IUPAC Name3-[[4-(4-methyl-3-piperidin-1-ylsulfonylphenyl)phthalazin-1-yl]amino]phenol
SMILESCc1ccc(-c2nnc(Nc3cccc(O)c3)c3ccccc23)cc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C26H26N4O3S/c1-18-12-13-19(16-24(18)34(32,33)30-14-5-2-6-15-30)25-22-10-3-4-11-23(22)26(29-28-25)27-20-8-7-9-21(31)17-20/h3-4,7-13,16-17,31H,2,5-6,14-15H2,1H3,(H,27,29)
InChIKeyVGBFSXKEXQYJIG-UHFFFAOYSA-N
XLogP5.23
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.59
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-methyl-3-piperidin-1-ylsulfonylphenyl)phthalazin-1-yl]amino]phenol?
The IUPAC name of 3-[[4-(4-methyl-3-piperidin-1-ylsulfonylphenyl)phthalazin-1-yl]amino]phenol (CID 1419934) is 3-[[4-(4-methyl-3-piperidin-1-ylsulfonylphenyl)phthalazin-1-yl]amino]phenol.
What is the SMILES notation for 3-[[4-(4-methyl-3-piperidin-1-ylsulfonylphenyl)phthalazin-1-yl]amino]phenol?
The canonical SMILES for 3-[[4-(4-methyl-3-piperidin-1-ylsulfonylphenyl)phthalazin-1-yl]amino]phenol is Cc1ccc(-c2nnc(Nc3cccc(O)c3)c3ccccc23)cc1S(=O)(=O)N1CCCCC1.
What is the InChIKey of 3-[[4-(4-methyl-3-piperidin-1-ylsulfonylphenyl)phthalazin-1-yl]amino]phenol?
The InChIKey is VGBFSXKEXQYJIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O3S/c1-18-12-13-19(16-24(18)34(32,33)30-14-5-2-6-15-30)25-22-10-3-4-11-23(22)26(29-28-25)27-20-8-7-9-21(31)17-20/h3-4,7-13,16-17,31H,2,5-6,14-15H2,1H3,(H,27,29).
What are the key properties of 3-[[4-(4-methyl-3-piperidin-1-ylsulfonylphenyl)phthalazin-1-yl]amino]phenol?
3-[[4-(4-methyl-3-piperidin-1-ylsulfonylphenyl)phthalazin-1-yl]amino]phenol has a molecular weight of 474.59 g/mol, XLogP of 5.23, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-methyl-3-piperidin-1-ylsulfonylphenyl)phthalazin-1-yl]amino]phenol is sourced from PubChem (CID 1419934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).