6-[2-ethyl-5-(4-fluorophenyl)-1H-imidazol-4-yl]-1-propan-2-ylsulfonylbenzimidazol-2-amine;methanesulfonic acid

C22H26FN5O5S2 — CID 11203237

IUPAC6-[2-ethyl-5-(4-fluorophenyl)-1H-imidazol-4-yl]-1-propan-2-ylsulfonylbenzimidazol-2-amine;methanesulfonic acid
SMILESCCc1nc(-c2ccc3nc(N)n(S(=O)(=O)C(C)C)c3c2)c(-c2ccc(F)cc2)[nH]1.CS(=O)(=O)O
InChIInChI=1S/C21H22FN5O2S.CH4O3S/c1-4-18-25-19(13-5-8-15(22)9-6-13)20(26-18)14-7-10-16-17(11-14)27(21(23)24-16)30(28,29)12(2)3;1-5(2,3)4/h5-12H,4H2,1-3H3,(H2,23,24)(H,25,26);1H3,(H,2,3,4)
InChIKeyTXAXHAIICLKOKA-UHFFFAOYSA-N
MW523.61 g/mol
LogP3.47
Rot. Bonds5

About 6-[2-ethyl-5-(4-fluorophenyl)-1H-imidazol-4-yl]-1-propan-2-ylsulfonylbenzimidazol-2-amine;methanesulfonic acid

6-[2-ethyl-5-(4-fluorophenyl)-1H-imidazol-4-yl]-1-propan-2-ylsulfonylbenzimidazol-2-amine;methanesulfonic acid (PubChem CID 11203237) has the molecular formula C22H26FN5O5S2 and a molecular weight of 523.61 g/mol. Its IUPAC name is 6-[2-ethyl-5-(4-fluorophenyl)-1H-imidazol-4-yl]-1-propan-2-ylsulfonylbenzimidazol-2-amine;methanesulfonic acid.

Molecular Properties

Compound Name6-[2-ethyl-5-(4-fluorophenyl)-1H-imidazol-4-yl]-1-propan-2-ylsulfonylbenzimidazol-2-amine;methanesulfonic acid
PubChem CID11203237
Molecular FormulaC22H26FN5O5S2
Molecular Weight523.61 g/mol
Exact Mass523.14
IUPAC Name6-[2-ethyl-5-(4-fluorophenyl)-1H-imidazol-4-yl]-1-propan-2-ylsulfonylbenzimidazol-2-amine;methanesulfonic acid
SMILESCCc1nc(-c2ccc3nc(N)n(S(=O)(=O)C(C)C)c3c2)c(-c2ccc(F)cc2)[nH]1.CS(=O)(=O)O
InChIInChI=1S/C21H22FN5O2S.CH4O3S/c1-4-18-25-19(13-5-8-15(22)9-6-13)20(26-18)14-7-10-16-17(11-14)27(21(23)24-16)30(28,29)12(2)3;1-5(2,3)4/h5-12H,4H2,1-3H3,(H2,23,24)(H,25,26);1H3,(H,2,3,4)
InChIKeyTXAXHAIICLKOKA-UHFFFAOYSA-N
XLogP3.47
TPSA161.03 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.61
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

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Hemi-Babim
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3-[6-[2-(3-aminophenyl)-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]aniline
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2-methyl-6-(2-methyl-3H-benzimidazol-5-yl)-1H-benzimidazole
CID 831344
4-[6-[2-(4-aminophenyl)-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]aniline
CID 1365597
5,5',6,6'-Tetramethyl-2,2'-bibenzimidazole
CID 294857

Frequently Asked Questions

What is the IUPAC name of 6-[2-ethyl-5-(4-fluorophenyl)-1H-imidazol-4-yl]-1-propan-2-ylsulfonylbenzimidazol-2-amine;methanesulfonic acid?
The IUPAC name of 6-[2-ethyl-5-(4-fluorophenyl)-1H-imidazol-4-yl]-1-propan-2-ylsulfonylbenzimidazol-2-amine;methanesulfonic acid (CID 11203237) is 6-[2-ethyl-5-(4-fluorophenyl)-1H-imidazol-4-yl]-1-propan-2-ylsulfonylbenzimidazol-2-amine;methanesulfonic acid.
What is the SMILES notation for 6-[2-ethyl-5-(4-fluorophenyl)-1H-imidazol-4-yl]-1-propan-2-ylsulfonylbenzimidazol-2-amine;methanesulfonic acid?
The canonical SMILES for 6-[2-ethyl-5-(4-fluorophenyl)-1H-imidazol-4-yl]-1-propan-2-ylsulfonylbenzimidazol-2-amine;methanesulfonic acid is CCc1nc(-c2ccc3nc(N)n(S(=O)(=O)C(C)C)c3c2)c(-c2ccc(F)cc2)[nH]1.CS(=O)(=O)O.
What is the InChIKey of 6-[2-ethyl-5-(4-fluorophenyl)-1H-imidazol-4-yl]-1-propan-2-ylsulfonylbenzimidazol-2-amine;methanesulfonic acid?
The InChIKey is TXAXHAIICLKOKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5O2S.CH4O3S/c1-4-18-25-19(13-5-8-15(22)9-6-13)20(26-18)14-7-10-16-17(11-14)27(21(23)24-16)30(28,29)12(2)3;1-5(2,3)4/h5-12H,4H2,1-3H3,(H2,23,24)(H,25,26);1H3,(H,2,3,4).
What are the key properties of 6-[2-ethyl-5-(4-fluorophenyl)-1H-imidazol-4-yl]-1-propan-2-ylsulfonylbenzimidazol-2-amine;methanesulfonic acid?
6-[2-ethyl-5-(4-fluorophenyl)-1H-imidazol-4-yl]-1-propan-2-ylsulfonylbenzimidazol-2-amine;methanesulfonic acid has a molecular weight of 523.61 g/mol, XLogP of 3.47, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-ethyl-5-(4-fluorophenyl)-1H-imidazol-4-yl]-1-propan-2-ylsulfonylbenzimidazol-2-amine;methanesulfonic acid is sourced from PubChem (CID 11203237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).