N-[2-[[2-methyl-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-2,1,3-benzothiadiazole-4-sulfonamide

C17H18N8O2S2 — CID 122291281

IUPACN-[2-[[2-methyl-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-2,1,3-benzothiadiazole-4-sulfonamide
SMILESCc1nc(NCCNS(=O)(=O)c2cccc3nsnc23)cc(-n2ccnc2C)n1
InChIInChI=1S/C17H18N8O2S2/c1-11-21-15(10-16(22-11)25-9-8-18-12(25)2)19-6-7-20-29(26,27)14-5-3-4-13-17(14)24-28-23-13/h3-5,8-10,20H,6-7H2,1-2H3,(H,19,21,22)
InChIKeyAAZJCTNMDMNQRE-UHFFFAOYSA-N
MW430.52 g/mol
LogP1.67
Rot. Bonds7

About N-[2-[[2-methyl-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-2,1,3-benzothiadiazole-4-sulfonamide

N-[2-[[2-methyl-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-2,1,3-benzothiadiazole-4-sulfonamide (PubChem CID 122291281) has the molecular formula C17H18N8O2S2 and a molecular weight of 430.52 g/mol. Its IUPAC name is N-[2-[[2-methyl-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-2,1,3-benzothiadiazole-4-sulfonamide.

Molecular Properties

Compound NameN-[2-[[2-methyl-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-2,1,3-benzothiadiazole-4-sulfonamide
PubChem CID122291281
Molecular FormulaC17H18N8O2S2
Molecular Weight430.52 g/mol
Exact Mass430.10
IUPAC NameN-[2-[[2-methyl-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-2,1,3-benzothiadiazole-4-sulfonamide
SMILESCc1nc(NCCNS(=O)(=O)c2cccc3nsnc23)cc(-n2ccnc2C)n1
InChIInChI=1S/C17H18N8O2S2/c1-11-21-15(10-16(22-11)25-9-8-18-12(25)2)19-6-7-20-29(26,27)14-5-3-4-13-17(14)24-28-23-13/h3-5,8-10,20H,6-7H2,1-2H3,(H,19,21,22)
InChIKeyAAZJCTNMDMNQRE-UHFFFAOYSA-N
XLogP1.67
TPSA127.58 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.52
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-cyano-N-[2-[[2-methyl-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide
CID 122291287
4-methoxy-2,5-dimethyl-N-[2-[[2-methyl-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide
CID 121074768
N-[2-[[2-methyl-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-3-nitrobenzenesulfonamide
CID 121074784
4-methoxy-3-methyl-N-[2-[[2-methyl-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide
CID 121074767
N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]naphthalene-1-sulfonamide
CID 122290996
N-[2-[[2-methyl-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]butane-1-sulfonamide
CID 121074772
N-[2-(methylamino)ethyl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 62657997
3-chloro-2-methyl-N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide
CID 122290976
N-[2-[(6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 122328125
N-[2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)ethyl]-1-methylindole-2-carboxamide
CID 29136512
N-butyl-2,1,3-benzothiadiazole-4-sulfonamide
CID 3377484
N-[2-[[2-methyl-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]pyridine-2-carboxamide
CID 122291040

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-methyl-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-2,1,3-benzothiadiazole-4-sulfonamide?
The IUPAC name of N-[2-[[2-methyl-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-2,1,3-benzothiadiazole-4-sulfonamide (CID 122291281) is N-[2-[[2-methyl-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-2,1,3-benzothiadiazole-4-sulfonamide.
What is the SMILES notation for N-[2-[[2-methyl-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-2,1,3-benzothiadiazole-4-sulfonamide?
The canonical SMILES for N-[2-[[2-methyl-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-2,1,3-benzothiadiazole-4-sulfonamide is Cc1nc(NCCNS(=O)(=O)c2cccc3nsnc23)cc(-n2ccnc2C)n1.
What is the InChIKey of N-[2-[[2-methyl-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-2,1,3-benzothiadiazole-4-sulfonamide?
The InChIKey is AAZJCTNMDMNQRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N8O2S2/c1-11-21-15(10-16(22-11)25-9-8-18-12(25)2)19-6-7-20-29(26,27)14-5-3-4-13-17(14)24-28-23-13/h3-5,8-10,20H,6-7H2,1-2H3,(H,19,21,22).
What are the key properties of N-[2-[[2-methyl-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-2,1,3-benzothiadiazole-4-sulfonamide?
N-[2-[[2-methyl-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-2,1,3-benzothiadiazole-4-sulfonamide has a molecular weight of 430.52 g/mol, XLogP of 1.67, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-methyl-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-2,1,3-benzothiadiazole-4-sulfonamide is sourced from PubChem (CID 122291281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).