1-cyclopentylsulfonyl-6-[2-(2,6-difluorophenyl)-5-phenyl-1H-imidazol-4-yl]benzimidazol-2-amine;methanesulfonic acid

C29H31F2N5O8S3 — CID 11366072

IUPAC1-cyclopentylsulfonyl-6-[2-(2,6-difluorophenyl)-5-phenyl-1H-imidazol-4-yl]benzimidazol-2-amine;methanesulfonic acid
SMILESCS(=O)(=O)O.CS(=O)(=O)O.Nc1nc2ccc(-c3nc(-c4c(F)cccc4F)[nH]c3-c3ccccc3)cc2n1S(=O)(=O)C1CCCC1
InChIInChI=1S/C27H23F2N5O2S.2CH4O3S/c28-19-11-6-12-20(29)23(19)26-32-24(16-7-2-1-3-8-16)25(33-26)17-13-14-21-22(15-17)34(27(30)31-21)37(35,36)18-9-4-5-10-18;2*1-5(2,3)4/h1-3,6-8,11-15,18H,4-5,9-10H2,(H2,30,31)(H,32,33);2*1H3,(H,2,3,4)
InChIKeyOPHKHUCQAYSHKT-UHFFFAOYSA-N
MW711.79 g/mol
LogP4.75
Rot. Bonds5

About 1-cyclopentylsulfonyl-6-[2-(2,6-difluorophenyl)-5-phenyl-1H-imidazol-4-yl]benzimidazol-2-amine;methanesulfonic acid

1-cyclopentylsulfonyl-6-[2-(2,6-difluorophenyl)-5-phenyl-1H-imidazol-4-yl]benzimidazol-2-amine;methanesulfonic acid (PubChem CID 11366072) has the molecular formula C29H31F2N5O8S3 and a molecular weight of 711.79 g/mol. Its IUPAC name is 1-cyclopentylsulfonyl-6-[2-(2,6-difluorophenyl)-5-phenyl-1H-imidazol-4-yl]benzimidazol-2-amine;methanesulfonic acid.

Molecular Properties

Compound Name1-cyclopentylsulfonyl-6-[2-(2,6-difluorophenyl)-5-phenyl-1H-imidazol-4-yl]benzimidazol-2-amine;methanesulfonic acid
PubChem CID11366072
Molecular FormulaC29H31F2N5O8S3
Molecular Weight711.79 g/mol
Exact Mass711.13
IUPAC Name1-cyclopentylsulfonyl-6-[2-(2,6-difluorophenyl)-5-phenyl-1H-imidazol-4-yl]benzimidazol-2-amine;methanesulfonic acid
SMILESCS(=O)(=O)O.CS(=O)(=O)O.Nc1nc2ccc(-c3nc(-c4c(F)cccc4F)[nH]c3-c3ccccc3)cc2n1S(=O)(=O)C1CCCC1
InChIInChI=1S/C27H23F2N5O2S.2CH4O3S/c28-19-11-6-12-20(29)23(19)26-32-24(16-7-2-1-3-8-16)25(33-26)17-13-14-21-22(15-17)34(27(30)31-21)37(35,36)18-9-4-5-10-18;2*1-5(2,3)4/h1-3,6-8,11-15,18H,4-5,9-10H2,(H2,30,31)(H,32,33);2*1H3,(H,2,3,4)
InChIKeyOPHKHUCQAYSHKT-UHFFFAOYSA-N
XLogP4.75
TPSA215.40 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500711.79
LogP ≤ 54.75
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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Frequently Asked Questions

What is the IUPAC name of 1-cyclopentylsulfonyl-6-[2-(2,6-difluorophenyl)-5-phenyl-1H-imidazol-4-yl]benzimidazol-2-amine;methanesulfonic acid?
The IUPAC name of 1-cyclopentylsulfonyl-6-[2-(2,6-difluorophenyl)-5-phenyl-1H-imidazol-4-yl]benzimidazol-2-amine;methanesulfonic acid (CID 11366072) is 1-cyclopentylsulfonyl-6-[2-(2,6-difluorophenyl)-5-phenyl-1H-imidazol-4-yl]benzimidazol-2-amine;methanesulfonic acid.
What is the SMILES notation for 1-cyclopentylsulfonyl-6-[2-(2,6-difluorophenyl)-5-phenyl-1H-imidazol-4-yl]benzimidazol-2-amine;methanesulfonic acid?
The canonical SMILES for 1-cyclopentylsulfonyl-6-[2-(2,6-difluorophenyl)-5-phenyl-1H-imidazol-4-yl]benzimidazol-2-amine;methanesulfonic acid is CS(=O)(=O)O.CS(=O)(=O)O.Nc1nc2ccc(-c3nc(-c4c(F)cccc4F)[nH]c3-c3ccccc3)cc2n1S(=O)(=O)C1CCCC1.
What is the InChIKey of 1-cyclopentylsulfonyl-6-[2-(2,6-difluorophenyl)-5-phenyl-1H-imidazol-4-yl]benzimidazol-2-amine;methanesulfonic acid?
The InChIKey is OPHKHUCQAYSHKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F2N5O2S.2CH4O3S/c28-19-11-6-12-20(29)23(19)26-32-24(16-7-2-1-3-8-16)25(33-26)17-13-14-21-22(15-17)34(27(30)31-21)37(35,36)18-9-4-5-10-18;2*1-5(2,3)4/h1-3,6-8,11-15,18H,4-5,9-10H2,(H2,30,31)(H,32,33);2*1H3,(H,2,3,4).
What are the key properties of 1-cyclopentylsulfonyl-6-[2-(2,6-difluorophenyl)-5-phenyl-1H-imidazol-4-yl]benzimidazol-2-amine;methanesulfonic acid?
1-cyclopentylsulfonyl-6-[2-(2,6-difluorophenyl)-5-phenyl-1H-imidazol-4-yl]benzimidazol-2-amine;methanesulfonic acid has a molecular weight of 711.79 g/mol, XLogP of 4.75, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentylsulfonyl-6-[2-(2,6-difluorophenyl)-5-phenyl-1H-imidazol-4-yl]benzimidazol-2-amine;methanesulfonic acid is sourced from PubChem (CID 11366072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).