2-amino-6-[2-(2,6-difluorophenyl)-5-phenyl-1H-imidazol-4-yl]-N,N-dimethylbenzimidazole-1-sulfonamide;methanesulfonic acid

C26H28F2N6O8S3 — CID 11377433

IUPAC2-amino-6-[2-(2,6-difluorophenyl)-5-phenyl-1H-imidazol-4-yl]-N,N-dimethylbenzimidazole-1-sulfonamide;methanesulfonic acid
SMILESCN(C)S(=O)(=O)n1c(N)nc2ccc(-c3nc(-c4c(F)cccc4F)[nH]c3-c3ccccc3)cc21.CS(=O)(=O)O.CS(=O)(=O)O
InChIInChI=1S/C24H20F2N6O2S.2CH4O3S/c1-31(2)35(33,34)32-19-13-15(11-12-18(19)28-24(32)27)22-21(14-7-4-3-5-8-14)29-23(30-22)20-16(25)9-6-10-17(20)26;2*1-5(2,3)4/h3-13H,1-2H3,(H2,27,28)(H,29,30);2*1H3,(H,2,3,4)
InChIKeyVOHMRODBJXOVHF-UHFFFAOYSA-N
MW686.74 g/mol
LogP3.28
Rot. Bonds5

About 2-amino-6-[2-(2,6-difluorophenyl)-5-phenyl-1H-imidazol-4-yl]-N,N-dimethylbenzimidazole-1-sulfonamide;methanesulfonic acid

2-amino-6-[2-(2,6-difluorophenyl)-5-phenyl-1H-imidazol-4-yl]-N,N-dimethylbenzimidazole-1-sulfonamide;methanesulfonic acid (PubChem CID 11377433) has the molecular formula C26H28F2N6O8S3 and a molecular weight of 686.74 g/mol. Its IUPAC name is 2-amino-6-[2-(2,6-difluorophenyl)-5-phenyl-1H-imidazol-4-yl]-N,N-dimethylbenzimidazole-1-sulfonamide;methanesulfonic acid.

Molecular Properties

Compound Name2-amino-6-[2-(2,6-difluorophenyl)-5-phenyl-1H-imidazol-4-yl]-N,N-dimethylbenzimidazole-1-sulfonamide;methanesulfonic acid
PubChem CID11377433
Molecular FormulaC26H28F2N6O8S3
Molecular Weight686.74 g/mol
Exact Mass686.11
IUPAC Name2-amino-6-[2-(2,6-difluorophenyl)-5-phenyl-1H-imidazol-4-yl]-N,N-dimethylbenzimidazole-1-sulfonamide;methanesulfonic acid
SMILESCN(C)S(=O)(=O)n1c(N)nc2ccc(-c3nc(-c4c(F)cccc4F)[nH]c3-c3ccccc3)cc21.CS(=O)(=O)O.CS(=O)(=O)O
InChIInChI=1S/C24H20F2N6O2S.2CH4O3S/c1-31(2)35(33,34)32-19-13-15(11-12-18(19)28-24(32)27)22-21(14-7-4-3-5-8-14)29-23(30-22)20-16(25)9-6-10-17(20)26;2*1-5(2,3)4/h3-13H,1-2H3,(H2,27,28)(H,29,30);2*1H3,(H,2,3,4)
InChIKeyVOHMRODBJXOVHF-UHFFFAOYSA-N
XLogP3.28
TPSA218.64 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500686.74
LogP ≤ 53.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imidazole_A(19)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

6-[2-[2-fluoro-6-(trifluoromethyl)phenyl]-5-phenyl-1H-imidazol-4-yl]-1-propan-2-ylsulfonylbenzimidazol-2-amine
CID 10347330
6-[2-(2-chloro-6-fluorophenyl)-5-(4-fluorophenyl)-1H-imidazol-4-yl]-1-propan-2-ylsulfonylbenzimidazol-2-amine
CID 11756689
6-[5-phenyl-2-(2-propan-2-ylphenyl)-1H-imidazol-4-yl]-1-propan-2-ylsulfonylbenzimidazol-2-amine
CID 10051670
3-butyl-5-[2-(2,6-difluorophenyl)-4-phenyl-1H-imidazol-5-yl]imidazo[4,5-b]pyridin-2-amine;methanesulfonic acid
CID 87616607
2-amino-6-[6-amino-5-(phenylsulfamoyl)-3-pyridinyl]-N,N-dimethylbenzimidazole-1-sulfonamide
CID 71136714
5-[2-(2-chloro-6-fluorophenyl)-4-phenyl-1H-imidazol-5-yl]-3-propan-2-ylsulfonylimidazo[4,5-b]pyridin-2-amine
CID 87616844
5-[2-[2-fluoro-6-(trifluoromethyl)phenyl]-4-phenyl-1H-imidazol-5-yl]-3-propan-2-ylsulfonylimidazo[4,5-b]pyridin-2-amine
CID 87616211
2-amino-6-(hydrazinecarbonyl)-N,N-dimethylbenzimidazole-1-sulfonamide
CID 12919381
4-[2-(2,6-difluorophenyl)-4-(3-methylphenyl)-1H-imidazol-5-yl]pyridine
CID 71625692
3-amino-6-[2-(2,6-difluorophenyl)-4-phenyl-1H-imidazol-5-yl]pyridine-2-carboxamide
CID 68867369
propan-2-yl 2-amino-3-(dimethylsulfamoyl)benzimidazole-5-carboxylate
CID 12837966
[[[2-amino-3-(dimethylsulfamoyl)benzimidazol-5-yl]-phenylmethylidene]amino] acetate
CID 54537340

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[2-(2,6-difluorophenyl)-5-phenyl-1H-imidazol-4-yl]-N,N-dimethylbenzimidazole-1-sulfonamide;methanesulfonic acid?
The IUPAC name of 2-amino-6-[2-(2,6-difluorophenyl)-5-phenyl-1H-imidazol-4-yl]-N,N-dimethylbenzimidazole-1-sulfonamide;methanesulfonic acid (CID 11377433) is 2-amino-6-[2-(2,6-difluorophenyl)-5-phenyl-1H-imidazol-4-yl]-N,N-dimethylbenzimidazole-1-sulfonamide;methanesulfonic acid.
What is the SMILES notation for 2-amino-6-[2-(2,6-difluorophenyl)-5-phenyl-1H-imidazol-4-yl]-N,N-dimethylbenzimidazole-1-sulfonamide;methanesulfonic acid?
The canonical SMILES for 2-amino-6-[2-(2,6-difluorophenyl)-5-phenyl-1H-imidazol-4-yl]-N,N-dimethylbenzimidazole-1-sulfonamide;methanesulfonic acid is CN(C)S(=O)(=O)n1c(N)nc2ccc(-c3nc(-c4c(F)cccc4F)[nH]c3-c3ccccc3)cc21.CS(=O)(=O)O.CS(=O)(=O)O.
What is the InChIKey of 2-amino-6-[2-(2,6-difluorophenyl)-5-phenyl-1H-imidazol-4-yl]-N,N-dimethylbenzimidazole-1-sulfonamide;methanesulfonic acid?
The InChIKey is VOHMRODBJXOVHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F2N6O2S.2CH4O3S/c1-31(2)35(33,34)32-19-13-15(11-12-18(19)28-24(32)27)22-21(14-7-4-3-5-8-14)29-23(30-22)20-16(25)9-6-10-17(20)26;2*1-5(2,3)4/h3-13H,1-2H3,(H2,27,28)(H,29,30);2*1H3,(H,2,3,4).
What are the key properties of 2-amino-6-[2-(2,6-difluorophenyl)-5-phenyl-1H-imidazol-4-yl]-N,N-dimethylbenzimidazole-1-sulfonamide;methanesulfonic acid?
2-amino-6-[2-(2,6-difluorophenyl)-5-phenyl-1H-imidazol-4-yl]-N,N-dimethylbenzimidazole-1-sulfonamide;methanesulfonic acid has a molecular weight of 686.74 g/mol, XLogP of 3.28, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[2-(2,6-difluorophenyl)-5-phenyl-1H-imidazol-4-yl]-N,N-dimethylbenzimidazole-1-sulfonamide;methanesulfonic acid is sourced from PubChem (CID 11377433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).