4-(3,4-dichlorophenyl)-N-(4-methylsulfonylbutan-2-yl)phthalazin-1-amine

C19H19Cl2N3O2S — CID 133386864

IUPAC4-(3,4-dichlorophenyl)-N-(4-methylsulfonylbutan-2-yl)phthalazin-1-amine
SMILESCC(CCS(C)(=O)=O)Nc1nnc(-c2ccc(Cl)c(Cl)c2)c2ccccc12
InChIInChI=1S/C19H19Cl2N3O2S/c1-12(9-10-27(2,25)26)22-19-15-6-4-3-5-14(15)18(23-24-19)13-7-8-16(20)17(21)11-13/h3-8,11-12H,9-10H2,1-2H3,(H,22,24)
InChIKeyRUJLKJCPERDHLE-UHFFFAOYSA-N
MW424.35 g/mol
LogP4.84
Rot. Bonds6

About 4-(3,4-dichlorophenyl)-N-(4-methylsulfonylbutan-2-yl)phthalazin-1-amine

4-(3,4-dichlorophenyl)-N-(4-methylsulfonylbutan-2-yl)phthalazin-1-amine (PubChem CID 133386864) has the molecular formula C19H19Cl2N3O2S and a molecular weight of 424.35 g/mol. Its IUPAC name is 4-(3,4-dichlorophenyl)-N-(4-methylsulfonylbutan-2-yl)phthalazin-1-amine.

Molecular Properties

Compound Name4-(3,4-dichlorophenyl)-N-(4-methylsulfonylbutan-2-yl)phthalazin-1-amine
PubChem CID133386864
Molecular FormulaC19H19Cl2N3O2S
Molecular Weight424.35 g/mol
Exact Mass423.06
IUPAC Name4-(3,4-dichlorophenyl)-N-(4-methylsulfonylbutan-2-yl)phthalazin-1-amine
SMILESCC(CCS(C)(=O)=O)Nc1nnc(-c2ccc(Cl)c(Cl)c2)c2ccccc12
InChIInChI=1S/C19H19Cl2N3O2S/c1-12(9-10-27(2,25)26)22-19-15-6-4-3-5-14(15)18(23-24-19)13-7-8-16(20)17(21)11-13/h3-8,11-12H,9-10H2,1-2H3,(H,22,24)
InChIKeyRUJLKJCPERDHLE-UHFFFAOYSA-N
XLogP4.84
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.35
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-(3,4-dichlorophenyl)-N-(4-methylsulfonylbutan-2-yl)phthalazin-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-(3,4-dichlorophenyl)-N-(4-methylsulfonylbutan-2-yl)phthalazin-1-amine?
The IUPAC name of 4-(3,4-dichlorophenyl)-N-(4-methylsulfonylbutan-2-yl)phthalazin-1-amine (CID 133386864) is 4-(3,4-dichlorophenyl)-N-(4-methylsulfonylbutan-2-yl)phthalazin-1-amine.
What is the SMILES notation for 4-(3,4-dichlorophenyl)-N-(4-methylsulfonylbutan-2-yl)phthalazin-1-amine?
The canonical SMILES for 4-(3,4-dichlorophenyl)-N-(4-methylsulfonylbutan-2-yl)phthalazin-1-amine is CC(CCS(C)(=O)=O)Nc1nnc(-c2ccc(Cl)c(Cl)c2)c2ccccc12.
What is the InChIKey of 4-(3,4-dichlorophenyl)-N-(4-methylsulfonylbutan-2-yl)phthalazin-1-amine?
The InChIKey is RUJLKJCPERDHLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl2N3O2S/c1-12(9-10-27(2,25)26)22-19-15-6-4-3-5-14(15)18(23-24-19)13-7-8-16(20)17(21)11-13/h3-8,11-12H,9-10H2,1-2H3,(H,22,24).
What are the key properties of 4-(3,4-dichlorophenyl)-N-(4-methylsulfonylbutan-2-yl)phthalazin-1-amine?
4-(3,4-dichlorophenyl)-N-(4-methylsulfonylbutan-2-yl)phthalazin-1-amine has a molecular weight of 424.35 g/mol, XLogP of 4.84, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dichlorophenyl)-N-(4-methylsulfonylbutan-2-yl)phthalazin-1-amine is sourced from PubChem (CID 133386864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).