N-[4-[6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]-2,1,3-benzothiadiazole-4-sulfonamide

C22H19N7O3S2 — CID 122311420

IUPACN-[4-[6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]-2,1,3-benzothiadiazole-4-sulfonamide
SMILESCc1nn(-c2cc(Oc3ccc(NS(=O)(=O)c4cccc5nsnc45)cc3)ncn2)c(C)c1C
InChIInChI=1S/C22H19N7O3S2/c1-13-14(2)25-29(15(13)3)20-11-21(24-12-23-20)32-17-9-7-16(8-10-17)28-34(30,31)19-6-4-5-18-22(19)27-33-26-18/h4-12,28H,1-3H3
InChIKeyRCNXOACZCZFULT-UHFFFAOYSA-N
MW493.57 g/mol
LogP4.19
Rot. Bonds6

About N-[4-[6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]-2,1,3-benzothiadiazole-4-sulfonamide

N-[4-[6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]-2,1,3-benzothiadiazole-4-sulfonamide (PubChem CID 122311420) has the molecular formula C22H19N7O3S2 and a molecular weight of 493.57 g/mol. Its IUPAC name is N-[4-[6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]-2,1,3-benzothiadiazole-4-sulfonamide.

Molecular Properties

Compound NameN-[4-[6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]-2,1,3-benzothiadiazole-4-sulfonamide
PubChem CID122311420
Molecular FormulaC22H19N7O3S2
Molecular Weight493.57 g/mol
Exact Mass493.10
IUPAC NameN-[4-[6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]-2,1,3-benzothiadiazole-4-sulfonamide
SMILESCc1nn(-c2cc(Oc3ccc(NS(=O)(=O)c4cccc5nsnc45)cc3)ncn2)c(C)c1C
InChIInChI=1S/C22H19N7O3S2/c1-13-14(2)25-29(15(13)3)20-11-21(24-12-23-20)32-17-9-7-16(8-10-17)28-34(30,31)19-6-4-5-18-22(19)27-33-26-18/h4-12,28H,1-3H3
InChIKeyRCNXOACZCZFULT-UHFFFAOYSA-N
XLogP4.19
TPSA124.78 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.57
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

2,5-dimethyl-N-[4-[6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]benzenesulfonamide
CID 122311196
N-[4-[6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]ethanesulfonamide
CID 122311212
N-[3-methyl-4-[[4-[6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]sulfamoyl]phenyl]acetamide
CID 122311402
3-nitro-N-[4-[6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]benzenesulfonamide
CID 122311453
N-[4-[6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]-1H-imidazole-5-sulfonamide
CID 122311390
N-[4-[6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]butane-1-sulfonamide
CID 122311222
N-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]naphthalene-1-sulfonamide
CID 122314037
N-[4-[2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]benzenesulfonamide
CID 122310809
N-(4-methoxy-2-methylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 22202569
2-methyl-N-[4-[6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]benzamide
CID 122311091
1-(3-methylsulfanylphenyl)-3-[4-[6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]urea
CID 122311234
2,2-diphenyl-N-[4-[6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]acetamide
CID 122311140

Frequently Asked Questions

What is the IUPAC name of N-[4-[6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]-2,1,3-benzothiadiazole-4-sulfonamide?
The IUPAC name of N-[4-[6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]-2,1,3-benzothiadiazole-4-sulfonamide (CID 122311420) is N-[4-[6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]-2,1,3-benzothiadiazole-4-sulfonamide.
What is the SMILES notation for N-[4-[6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]-2,1,3-benzothiadiazole-4-sulfonamide?
The canonical SMILES for N-[4-[6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]-2,1,3-benzothiadiazole-4-sulfonamide is Cc1nn(-c2cc(Oc3ccc(NS(=O)(=O)c4cccc5nsnc45)cc3)ncn2)c(C)c1C.
What is the InChIKey of N-[4-[6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]-2,1,3-benzothiadiazole-4-sulfonamide?
The InChIKey is RCNXOACZCZFULT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N7O3S2/c1-13-14(2)25-29(15(13)3)20-11-21(24-12-23-20)32-17-9-7-16(8-10-17)28-34(30,31)19-6-4-5-18-22(19)27-33-26-18/h4-12,28H,1-3H3.
What are the key properties of N-[4-[6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]-2,1,3-benzothiadiazole-4-sulfonamide?
N-[4-[6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]-2,1,3-benzothiadiazole-4-sulfonamide has a molecular weight of 493.57 g/mol, XLogP of 4.19, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]-2,1,3-benzothiadiazole-4-sulfonamide is sourced from PubChem (CID 122311420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).