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

C21H26FN5O8S3 — CID 11410765

IUPAC6-[5-(4-fluorophenyl)-1H-imidazol-4-yl]-1-propan-2-ylsulfonylbenzimidazol-2-amine;methanesulfonic acid
SMILESCC(C)S(=O)(=O)n1c(N)nc2ccc(-c3nc[nH]c3-c3ccc(F)cc3)cc21.CS(=O)(=O)O.CS(=O)(=O)O
InChIInChI=1S/C19H18FN5O2S.2CH4O3S/c1-11(2)28(26,27)25-16-9-13(5-8-15(16)24-19(25)21)18-17(22-10-23-18)12-3-6-14(20)7-4-12;2*1-5(2,3)4/h3-11H,1-2H3,(H2,21,24)(H,22,23);2*1H3,(H,2,3,4)
InChIKeyXVALFXOLDAVCKM-UHFFFAOYSA-N
MW591.67 g/mol
LogP2.41
Rot. Bonds4

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

6-[5-(4-fluorophenyl)-1H-imidazol-4-yl]-1-propan-2-ylsulfonylbenzimidazol-2-amine;methanesulfonic acid (PubChem CID 11410765) has the molecular formula C21H26FN5O8S3 and a molecular weight of 591.67 g/mol. Its IUPAC name is 6-[5-(4-fluorophenyl)-1H-imidazol-4-yl]-1-propan-2-ylsulfonylbenzimidazol-2-amine;methanesulfonic acid.

Molecular Properties

Compound Name6-[5-(4-fluorophenyl)-1H-imidazol-4-yl]-1-propan-2-ylsulfonylbenzimidazol-2-amine;methanesulfonic acid
PubChem CID11410765
Molecular FormulaC21H26FN5O8S3
Molecular Weight591.67 g/mol
Exact Mass591.09
IUPAC Name6-[5-(4-fluorophenyl)-1H-imidazol-4-yl]-1-propan-2-ylsulfonylbenzimidazol-2-amine;methanesulfonic acid
SMILESCC(C)S(=O)(=O)n1c(N)nc2ccc(-c3nc[nH]c3-c3ccc(F)cc3)cc21.CS(=O)(=O)O.CS(=O)(=O)O
InChIInChI=1S/C19H18FN5O2S.2CH4O3S/c1-11(2)28(26,27)25-16-9-13(5-8-15(16)24-19(25)21)18-17(22-10-23-18)12-3-6-14(20)7-4-12;2*1-5(2,3)4/h3-11H,1-2H3,(H2,21,24)(H,22,23);2*1H3,(H,2,3,4)
InChIKeyXVALFXOLDAVCKM-UHFFFAOYSA-N
XLogP2.41
TPSA215.40 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.67
LogP ≤ 52.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[5-(4-fluorophenyl)-1H-imidazol-4-yl]-1-propan-2-ylsulfonylbenzimidazol-2-amine;methanesulfonic acid?
The IUPAC name of 6-[5-(4-fluorophenyl)-1H-imidazol-4-yl]-1-propan-2-ylsulfonylbenzimidazol-2-amine;methanesulfonic acid (CID 11410765) is 6-[5-(4-fluorophenyl)-1H-imidazol-4-yl]-1-propan-2-ylsulfonylbenzimidazol-2-amine;methanesulfonic acid.
What is the SMILES notation for 6-[5-(4-fluorophenyl)-1H-imidazol-4-yl]-1-propan-2-ylsulfonylbenzimidazol-2-amine;methanesulfonic acid?
The canonical SMILES for 6-[5-(4-fluorophenyl)-1H-imidazol-4-yl]-1-propan-2-ylsulfonylbenzimidazol-2-amine;methanesulfonic acid is CC(C)S(=O)(=O)n1c(N)nc2ccc(-c3nc[nH]c3-c3ccc(F)cc3)cc21.CS(=O)(=O)O.CS(=O)(=O)O.
What is the InChIKey of 6-[5-(4-fluorophenyl)-1H-imidazol-4-yl]-1-propan-2-ylsulfonylbenzimidazol-2-amine;methanesulfonic acid?
The InChIKey is XVALFXOLDAVCKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN5O2S.2CH4O3S/c1-11(2)28(26,27)25-16-9-13(5-8-15(16)24-19(25)21)18-17(22-10-23-18)12-3-6-14(20)7-4-12;2*1-5(2,3)4/h3-11H,1-2H3,(H2,21,24)(H,22,23);2*1H3,(H,2,3,4).
What are the key properties of 6-[5-(4-fluorophenyl)-1H-imidazol-4-yl]-1-propan-2-ylsulfonylbenzimidazol-2-amine;methanesulfonic acid?
6-[5-(4-fluorophenyl)-1H-imidazol-4-yl]-1-propan-2-ylsulfonylbenzimidazol-2-amine;methanesulfonic acid has a molecular weight of 591.67 g/mol, XLogP of 2.41, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(4-fluorophenyl)-1H-imidazol-4-yl]-1-propan-2-ylsulfonylbenzimidazol-2-amine;methanesulfonic acid is sourced from PubChem (CID 11410765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).