N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-2,1,3-benzothiadiazole-4-sulfonamide

C21H23N7O2S2 — CID 122296928

IUPACN-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-2,1,3-benzothiadiazole-4-sulfonamide
SMILESCCN(CC)c1cc(Nc2ccc(NS(=O)(=O)c3cccc4nsnc34)cc2)nc(C)n1
InChIInChI=1S/C21H23N7O2S2/c1-4-28(5-2)20-13-19(22-14(3)23-20)24-15-9-11-16(12-10-15)27-32(29,30)18-8-6-7-17-21(18)26-31-25-17/h6-13,27H,4-5H2,1-3H3,(H,22,23,24)
InChIKeyWDGMBSIMABUPBJ-UHFFFAOYSA-N
MW469.60 g/mol
LogP4.18
Rot. Bonds8

About N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-2,1,3-benzothiadiazole-4-sulfonamide

N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-2,1,3-benzothiadiazole-4-sulfonamide (PubChem CID 122296928) has the molecular formula C21H23N7O2S2 and a molecular weight of 469.60 g/mol. Its IUPAC name is N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-2,1,3-benzothiadiazole-4-sulfonamide.

Molecular Properties

Compound NameN-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-2,1,3-benzothiadiazole-4-sulfonamide
PubChem CID122296928
Molecular FormulaC21H23N7O2S2
Molecular Weight469.60 g/mol
Exact Mass469.14
IUPAC NameN-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-2,1,3-benzothiadiazole-4-sulfonamide
SMILESCCN(CC)c1cc(Nc2ccc(NS(=O)(=O)c3cccc4nsnc34)cc2)nc(C)n1
InChIInChI=1S/C21H23N7O2S2/c1-4-28(5-2)20-13-19(22-14(3)23-20)24-15-9-11-16(12-10-15)27-32(29,30)18-8-6-7-17-21(18)26-31-25-17/h6-13,27H,4-5H2,1-3H3,(H,22,23,24)
InChIKeyWDGMBSIMABUPBJ-UHFFFAOYSA-N
XLogP4.18
TPSA113.00 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.60
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diazox_sulfon_A(36)', 'substructure': 'N/A'}

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Related Compounds

N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]thiophene-2-sulfonamide
CID 46270820
5-chloro-N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]thiophene-2-sulfonamide
CID 122296879
N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-4-fluorobenzenesulfonamide
CID 50752358
N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-4-ethylbenzenesulfonamide
CID 122296687
N-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 22205131
N-[[5-[[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]sulfamoyl]thiophen-2-yl]methyl]acetamide
CID 122296926
N-(4-propan-2-ylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 22773871
N-(3-amino-4-methylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 43343951
N-(4-acetylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 3621069
N-[4-[(6-pyrazol-1-ylpyridazin-3-yl)amino]phenyl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 122292202
1-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-3-phenylurea
CID 122296681
N-(2,6-dimethylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 5113255

Frequently Asked Questions

What is the IUPAC name of N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-2,1,3-benzothiadiazole-4-sulfonamide?
The IUPAC name of N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-2,1,3-benzothiadiazole-4-sulfonamide (CID 122296928) is N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-2,1,3-benzothiadiazole-4-sulfonamide.
What is the SMILES notation for N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-2,1,3-benzothiadiazole-4-sulfonamide?
The canonical SMILES for N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-2,1,3-benzothiadiazole-4-sulfonamide is CCN(CC)c1cc(Nc2ccc(NS(=O)(=O)c3cccc4nsnc34)cc2)nc(C)n1.
What is the InChIKey of N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-2,1,3-benzothiadiazole-4-sulfonamide?
The InChIKey is WDGMBSIMABUPBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N7O2S2/c1-4-28(5-2)20-13-19(22-14(3)23-20)24-15-9-11-16(12-10-15)27-32(29,30)18-8-6-7-17-21(18)26-31-25-17/h6-13,27H,4-5H2,1-3H3,(H,22,23,24).
What are the key properties of N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-2,1,3-benzothiadiazole-4-sulfonamide?
N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-2,1,3-benzothiadiazole-4-sulfonamide has a molecular weight of 469.60 g/mol, XLogP of 4.18, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-2,1,3-benzothiadiazole-4-sulfonamide is sourced from PubChem (CID 122296928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).