4-[4-methyl-3-(4-methylpiperazin-1-yl)sulfonylphenyl]-N-phenylphthalazin-1-amine

C26H27N5O2S — CID 1416981

IUPAC4-[4-methyl-3-(4-methylpiperazin-1-yl)sulfonylphenyl]-N-phenylphthalazin-1-amine
SMILESCc1ccc(-c2nnc(Nc3ccccc3)c3ccccc23)cc1S(=O)(=O)N1CCN(C)CC1
InChIInChI=1S/C26H27N5O2S/c1-19-12-13-20(18-24(19)34(32,33)31-16-14-30(2)15-17-31)25-22-10-6-7-11-23(22)26(29-28-25)27-21-8-4-3-5-9-21/h3-13,18H,14-17H2,1-2H3,(H,27,29)
InChIKeyMWLVOGXFALTPIM-UHFFFAOYSA-N
MW473.60 g/mol
LogP4.28
Rot. Bonds5

About 4-[4-methyl-3-(4-methylpiperazin-1-yl)sulfonylphenyl]-N-phenylphthalazin-1-amine

4-[4-methyl-3-(4-methylpiperazin-1-yl)sulfonylphenyl]-N-phenylphthalazin-1-amine (PubChem CID 1416981) has the molecular formula C26H27N5O2S and a molecular weight of 473.60 g/mol. Its IUPAC name is 4-[4-methyl-3-(4-methylpiperazin-1-yl)sulfonylphenyl]-N-phenylphthalazin-1-amine.

Molecular Properties

Compound Name4-[4-methyl-3-(4-methylpiperazin-1-yl)sulfonylphenyl]-N-phenylphthalazin-1-amine
PubChem CID1416981
Molecular FormulaC26H27N5O2S
Molecular Weight473.60 g/mol
Exact Mass473.19
IUPAC Name4-[4-methyl-3-(4-methylpiperazin-1-yl)sulfonylphenyl]-N-phenylphthalazin-1-amine
SMILESCc1ccc(-c2nnc(Nc3ccccc3)c3ccccc23)cc1S(=O)(=O)N1CCN(C)CC1
InChIInChI=1S/C26H27N5O2S/c1-19-12-13-20(18-24(19)34(32,33)31-16-14-30(2)15-17-31)25-22-10-6-7-11-23(22)26(29-28-25)27-21-8-4-3-5-9-21/h3-13,18H,14-17H2,1-2H3,(H,27,29)
InChIKeyMWLVOGXFALTPIM-UHFFFAOYSA-N
XLogP4.28
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.60
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[4-methyl-3-(4-methylpiperazin-1-yl)sulfonylphenyl]-N-phenylphthalazin-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4-methyl-3-(4-methylpiperazin-1-yl)sulfonylphenyl]-N-phenylphthalazin-1-amine?
The IUPAC name of 4-[4-methyl-3-(4-methylpiperazin-1-yl)sulfonylphenyl]-N-phenylphthalazin-1-amine (CID 1416981) is 4-[4-methyl-3-(4-methylpiperazin-1-yl)sulfonylphenyl]-N-phenylphthalazin-1-amine.
What is the SMILES notation for 4-[4-methyl-3-(4-methylpiperazin-1-yl)sulfonylphenyl]-N-phenylphthalazin-1-amine?
The canonical SMILES for 4-[4-methyl-3-(4-methylpiperazin-1-yl)sulfonylphenyl]-N-phenylphthalazin-1-amine is Cc1ccc(-c2nnc(Nc3ccccc3)c3ccccc23)cc1S(=O)(=O)N1CCN(C)CC1.
What is the InChIKey of 4-[4-methyl-3-(4-methylpiperazin-1-yl)sulfonylphenyl]-N-phenylphthalazin-1-amine?
The InChIKey is MWLVOGXFALTPIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O2S/c1-19-12-13-20(18-24(19)34(32,33)31-16-14-30(2)15-17-31)25-22-10-6-7-11-23(22)26(29-28-25)27-21-8-4-3-5-9-21/h3-13,18H,14-17H2,1-2H3,(H,27,29).
What are the key properties of 4-[4-methyl-3-(4-methylpiperazin-1-yl)sulfonylphenyl]-N-phenylphthalazin-1-amine?
4-[4-methyl-3-(4-methylpiperazin-1-yl)sulfonylphenyl]-N-phenylphthalazin-1-amine has a molecular weight of 473.60 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-methyl-3-(4-methylpiperazin-1-yl)sulfonylphenyl]-N-phenylphthalazin-1-amine is sourced from PubChem (CID 1416981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).