3-[[4-(3-methoxyphenyl)phthalazin-1-yl]amino]benzenesulfonamide

C21H18N4O3S — CID 71607912

IUPAC3-[[4-(3-methoxyphenyl)phthalazin-1-yl]amino]benzenesulfonamide
SMILESCOc1cccc(-c2nnc(Nc3cccc(S(N)(=O)=O)c3)c3ccccc23)c1
InChIInChI=1S/C21H18N4O3S/c1-28-16-8-4-6-14(12-16)20-18-10-2-3-11-19(18)21(25-24-20)23-15-7-5-9-17(13-15)29(22,26)27/h2-13H,1H3,(H,23,25)(H2,22,26,27)
InChIKeyAQOZIRPXVMQDOX-UHFFFAOYSA-N
MW406.47 g/mol
LogP3.70
Rot. Bonds5

About 3-[[4-(3-methoxyphenyl)phthalazin-1-yl]amino]benzenesulfonamide

3-[[4-(3-methoxyphenyl)phthalazin-1-yl]amino]benzenesulfonamide (PubChem CID 71607912) has the molecular formula C21H18N4O3S and a molecular weight of 406.47 g/mol. Its IUPAC name is 3-[[4-(3-methoxyphenyl)phthalazin-1-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name3-[[4-(3-methoxyphenyl)phthalazin-1-yl]amino]benzenesulfonamide
PubChem CID71607912
Molecular FormulaC21H18N4O3S
Molecular Weight406.47 g/mol
Exact Mass406.11
IUPAC Name3-[[4-(3-methoxyphenyl)phthalazin-1-yl]amino]benzenesulfonamide
SMILESCOc1cccc(-c2nnc(Nc3cccc(S(N)(=O)=O)c3)c3ccccc23)c1
InChIInChI=1S/C21H18N4O3S/c1-28-16-8-4-6-14(12-16)20-18-10-2-3-11-19(18)21(25-24-20)23-15-7-5-9-17(13-15)29(22,26)27/h2-13H,1H3,(H,23,25)(H2,22,26,27)
InChIKeyAQOZIRPXVMQDOX-UHFFFAOYSA-N
XLogP3.70
TPSA107.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.47
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[[4-(3-methoxyphenyl)phthalazin-1-yl]amino]benzenesulfonamide 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 3-[[4-(3-methoxyphenyl)phthalazin-1-yl]amino]benzenesulfonamide?
The IUPAC name of 3-[[4-(3-methoxyphenyl)phthalazin-1-yl]amino]benzenesulfonamide (CID 71607912) is 3-[[4-(3-methoxyphenyl)phthalazin-1-yl]amino]benzenesulfonamide.
What is the SMILES notation for 3-[[4-(3-methoxyphenyl)phthalazin-1-yl]amino]benzenesulfonamide?
The canonical SMILES for 3-[[4-(3-methoxyphenyl)phthalazin-1-yl]amino]benzenesulfonamide is COc1cccc(-c2nnc(Nc3cccc(S(N)(=O)=O)c3)c3ccccc23)c1.
What is the InChIKey of 3-[[4-(3-methoxyphenyl)phthalazin-1-yl]amino]benzenesulfonamide?
The InChIKey is AQOZIRPXVMQDOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O3S/c1-28-16-8-4-6-14(12-16)20-18-10-2-3-11-19(18)21(25-24-20)23-15-7-5-9-17(13-15)29(22,26)27/h2-13H,1H3,(H,23,25)(H2,22,26,27).
What are the key properties of 3-[[4-(3-methoxyphenyl)phthalazin-1-yl]amino]benzenesulfonamide?
3-[[4-(3-methoxyphenyl)phthalazin-1-yl]amino]benzenesulfonamide has a molecular weight of 406.47 g/mol, XLogP of 3.70, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(3-methoxyphenyl)phthalazin-1-yl]amino]benzenesulfonamide is sourced from PubChem (CID 71607912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).