3-[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]propane-1-sulfonic acid

C23H28N4O4S — CID 15956461

IUPAC3-[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]propane-1-sulfonic acid
SMILESCC(C)CCn1c(Cn2c(=O)n(CCCS(=O)(=O)O)c3ccccc32)nc2ccccc21
InChIInChI=1S/C23H28N4O4S/c1-17(2)12-14-25-19-9-4-3-8-18(19)24-22(25)16-27-21-11-6-5-10-20(21)26(23(27)28)13-7-15-32(29,30)31/h3-6,8-11,17H,7,12-16H2,1-2H3,(H,29,30,31)
InChIKeyCUEBYEAGHDLCHD-UHFFFAOYSA-N
MW456.57 g/mol
LogP3.53
Rot. Bonds9

About 3-[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]propane-1-sulfonic acid

3-[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]propane-1-sulfonic acid (PubChem CID 15956461) has the molecular formula C23H28N4O4S and a molecular weight of 456.57 g/mol. Its IUPAC name is 3-[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]propane-1-sulfonic acid
PubChem CID15956461
Molecular FormulaC23H28N4O4S
Molecular Weight456.57 g/mol
Exact Mass456.18
IUPAC Name3-[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]propane-1-sulfonic acid
SMILESCC(C)CCn1c(Cn2c(=O)n(CCCS(=O)(=O)O)c3ccccc32)nc2ccccc21
InChIInChI=1S/C23H28N4O4S/c1-17(2)12-14-25-19-9-4-3-8-18(19)24-22(25)16-27-21-11-6-5-10-20(21)26(23(27)28)13-7-15-32(29,30)31/h3-6,8-11,17H,7,12-16H2,1-2H3,(H,29,30,31)
InChIKeyCUEBYEAGHDLCHD-UHFFFAOYSA-N
XLogP3.53
TPSA99.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.57
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 3-[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]propane-1-sulfonic acid?
The IUPAC name of 3-[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]propane-1-sulfonic acid (CID 15956461) is 3-[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]propane-1-sulfonic acid.
What is the SMILES notation for 3-[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]propane-1-sulfonic acid?
The canonical SMILES for 3-[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]propane-1-sulfonic acid is CC(C)CCn1c(Cn2c(=O)n(CCCS(=O)(=O)O)c3ccccc32)nc2ccccc21.
What is the InChIKey of 3-[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]propane-1-sulfonic acid?
The InChIKey is CUEBYEAGHDLCHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O4S/c1-17(2)12-14-25-19-9-4-3-8-18(19)24-22(25)16-27-21-11-6-5-10-20(21)26(23(27)28)13-7-15-32(29,30)31/h3-6,8-11,17H,7,12-16H2,1-2H3,(H,29,30,31).
What are the key properties of 3-[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]propane-1-sulfonic acid?
3-[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]propane-1-sulfonic acid has a molecular weight of 456.57 g/mol, XLogP of 3.53, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]propane-1-sulfonic acid is sourced from PubChem (CID 15956461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).