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

C23H28FN5O5S2 — CID 11753012

IUPAC6-[5-(4-fluorophenyl)-2-propan-2-yl-1H-imidazol-4-yl]-1-propan-2-ylsulfonylbenzimidazol-2-amine;methanesulfonic acid
SMILESCC(C)c1nc(-c2ccc3nc(N)n(S(=O)(=O)C(C)C)c3c2)c(-c2ccc(F)cc2)[nH]1.CS(=O)(=O)O
InChIInChI=1S/C22H24FN5O2S.CH4O3S/c1-12(2)21-26-19(14-5-8-16(23)9-6-14)20(27-21)15-7-10-17-18(11-15)28(22(24)25-17)31(29,30)13(3)4;1-5(2,3)4/h5-13H,1-4H3,(H2,24,25)(H,26,27);1H3,(H,2,3,4)
InChIKeyVXCUSFSWRIJJDA-UHFFFAOYSA-N
MW537.64 g/mol
LogP4.03
Rot. Bonds5

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

6-[5-(4-fluorophenyl)-2-propan-2-yl-1H-imidazol-4-yl]-1-propan-2-ylsulfonylbenzimidazol-2-amine;methanesulfonic acid (PubChem CID 11753012) has the molecular formula C23H28FN5O5S2 and a molecular weight of 537.64 g/mol. Its IUPAC name is 6-[5-(4-fluorophenyl)-2-propan-2-yl-1H-imidazol-4-yl]-1-propan-2-ylsulfonylbenzimidazol-2-amine;methanesulfonic acid.

Molecular Properties

Compound Name6-[5-(4-fluorophenyl)-2-propan-2-yl-1H-imidazol-4-yl]-1-propan-2-ylsulfonylbenzimidazol-2-amine;methanesulfonic acid
PubChem CID11753012
Molecular FormulaC23H28FN5O5S2
Molecular Weight537.64 g/mol
Exact Mass537.15
IUPAC Name6-[5-(4-fluorophenyl)-2-propan-2-yl-1H-imidazol-4-yl]-1-propan-2-ylsulfonylbenzimidazol-2-amine;methanesulfonic acid
SMILESCC(C)c1nc(-c2ccc3nc(N)n(S(=O)(=O)C(C)C)c3c2)c(-c2ccc(F)cc2)[nH]1.CS(=O)(=O)O
InChIInChI=1S/C22H24FN5O2S.CH4O3S/c1-12(2)21-26-19(14-5-8-16(23)9-6-14)20(27-21)15-7-10-17-18(11-15)28(22(24)25-17)31(29,30)13(3)4;1-5(2,3)4/h5-13H,1-4H3,(H2,24,25)(H,26,27);1H3,(H,2,3,4)
InChIKeyVXCUSFSWRIJJDA-UHFFFAOYSA-N
XLogP4.03
TPSA161.03 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.64
LogP ≤ 54.03
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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Frequently Asked Questions

What is the IUPAC name of 6-[5-(4-fluorophenyl)-2-propan-2-yl-1H-imidazol-4-yl]-1-propan-2-ylsulfonylbenzimidazol-2-amine;methanesulfonic acid?
The IUPAC name of 6-[5-(4-fluorophenyl)-2-propan-2-yl-1H-imidazol-4-yl]-1-propan-2-ylsulfonylbenzimidazol-2-amine;methanesulfonic acid (CID 11753012) is 6-[5-(4-fluorophenyl)-2-propan-2-yl-1H-imidazol-4-yl]-1-propan-2-ylsulfonylbenzimidazol-2-amine;methanesulfonic acid.
What is the SMILES notation for 6-[5-(4-fluorophenyl)-2-propan-2-yl-1H-imidazol-4-yl]-1-propan-2-ylsulfonylbenzimidazol-2-amine;methanesulfonic acid?
The canonical SMILES for 6-[5-(4-fluorophenyl)-2-propan-2-yl-1H-imidazol-4-yl]-1-propan-2-ylsulfonylbenzimidazol-2-amine;methanesulfonic acid is CC(C)c1nc(-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-[5-(4-fluorophenyl)-2-propan-2-yl-1H-imidazol-4-yl]-1-propan-2-ylsulfonylbenzimidazol-2-amine;methanesulfonic acid?
The InChIKey is VXCUSFSWRIJJDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN5O2S.CH4O3S/c1-12(2)21-26-19(14-5-8-16(23)9-6-14)20(27-21)15-7-10-17-18(11-15)28(22(24)25-17)31(29,30)13(3)4;1-5(2,3)4/h5-13H,1-4H3,(H2,24,25)(H,26,27);1H3,(H,2,3,4).
What are the key properties of 6-[5-(4-fluorophenyl)-2-propan-2-yl-1H-imidazol-4-yl]-1-propan-2-ylsulfonylbenzimidazol-2-amine;methanesulfonic acid?
6-[5-(4-fluorophenyl)-2-propan-2-yl-1H-imidazol-4-yl]-1-propan-2-ylsulfonylbenzimidazol-2-amine;methanesulfonic acid has a molecular weight of 537.64 g/mol, XLogP of 4.03, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(4-fluorophenyl)-2-propan-2-yl-1H-imidazol-4-yl]-1-propan-2-ylsulfonylbenzimidazol-2-amine;methanesulfonic acid is sourced from PubChem (CID 11753012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).