N-(4,6-dimethylpyrimidin-2-yl)-4-(phthalazin-1-ylamino)benzenesulfonamide

C20H18N6O2S — CID 134147608

IUPACN-(4,6-dimethylpyrimidin-2-yl)-4-(phthalazin-1-ylamino)benzenesulfonamide
SMILESCc1cc(C)nc(NS(=O)(=O)c2ccc(Nc3nncc4ccccc34)cc2)n1
InChIInChI=1S/C20H18N6O2S/c1-13-11-14(2)23-20(22-13)26-29(27,28)17-9-7-16(8-10-17)24-19-18-6-4-3-5-15(18)12-21-25-19/h3-12H,1-2H3,(H,24,25)(H,22,23,26)
InChIKeyRXVARTZYPOQZBI-UHFFFAOYSA-N
MW406.47 g/mol
LogP3.58
Rot. Bonds5

About N-(4,6-dimethylpyrimidin-2-yl)-4-(phthalazin-1-ylamino)benzenesulfonamide

N-(4,6-dimethylpyrimidin-2-yl)-4-(phthalazin-1-ylamino)benzenesulfonamide (PubChem CID 134147608) has the molecular formula C20H18N6O2S and a molecular weight of 406.47 g/mol. Its IUPAC name is N-(4,6-dimethylpyrimidin-2-yl)-4-(phthalazin-1-ylamino)benzenesulfonamide.

Molecular Properties

Compound NameN-(4,6-dimethylpyrimidin-2-yl)-4-(phthalazin-1-ylamino)benzenesulfonamide
PubChem CID134147608
Molecular FormulaC20H18N6O2S
Molecular Weight406.47 g/mol
Exact Mass406.12
IUPAC NameN-(4,6-dimethylpyrimidin-2-yl)-4-(phthalazin-1-ylamino)benzenesulfonamide
SMILESCc1cc(C)nc(NS(=O)(=O)c2ccc(Nc3nncc4ccccc34)cc2)n1
InChIInChI=1S/C20H18N6O2S/c1-13-11-14(2)23-20(22-13)26-29(27,28)17-9-7-16(8-10-17)24-19-18-6-4-3-5-15(18)12-21-25-19/h3-12H,1-2H3,(H,24,25)(H,22,23,26)
InChIKeyRXVARTZYPOQZBI-UHFFFAOYSA-N
XLogP3.58
TPSA109.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.47
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-(4,6-dimethylpyrimidin-2-yl)-4-(phthalazin-1-ylamino)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 N-(4,6-dimethylpyrimidin-2-yl)-4-(phthalazin-1-ylamino)benzenesulfonamide?
The IUPAC name of N-(4,6-dimethylpyrimidin-2-yl)-4-(phthalazin-1-ylamino)benzenesulfonamide (CID 134147608) is N-(4,6-dimethylpyrimidin-2-yl)-4-(phthalazin-1-ylamino)benzenesulfonamide.
What is the SMILES notation for N-(4,6-dimethylpyrimidin-2-yl)-4-(phthalazin-1-ylamino)benzenesulfonamide?
The canonical SMILES for N-(4,6-dimethylpyrimidin-2-yl)-4-(phthalazin-1-ylamino)benzenesulfonamide is Cc1cc(C)nc(NS(=O)(=O)c2ccc(Nc3nncc4ccccc34)cc2)n1.
What is the InChIKey of N-(4,6-dimethylpyrimidin-2-yl)-4-(phthalazin-1-ylamino)benzenesulfonamide?
The InChIKey is RXVARTZYPOQZBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6O2S/c1-13-11-14(2)23-20(22-13)26-29(27,28)17-9-7-16(8-10-17)24-19-18-6-4-3-5-15(18)12-21-25-19/h3-12H,1-2H3,(H,24,25)(H,22,23,26).
What are the key properties of N-(4,6-dimethylpyrimidin-2-yl)-4-(phthalazin-1-ylamino)benzenesulfonamide?
N-(4,6-dimethylpyrimidin-2-yl)-4-(phthalazin-1-ylamino)benzenesulfonamide has a molecular weight of 406.47 g/mol, XLogP of 3.58, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,6-dimethylpyrimidin-2-yl)-4-(phthalazin-1-ylamino)benzenesulfonamide is sourced from PubChem (CID 134147608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).