2-pentadecylsulfanyl-1-(4-sulfobutyl)benzimidazole-5-sulfonic acid

C26H44N2O6S3 — CID 11330649

IUPAC2-pentadecylsulfanyl-1-(4-sulfobutyl)benzimidazole-5-sulfonic acid
SMILESCCCCCCCCCCCCCCCSc1nc2cc(S(=O)(=O)O)ccc2n1CCCCS(=O)(=O)O
InChIInChI=1S/C26H44N2O6S3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-20-35-26-27-24-22-23(37(32,33)34)17-18-25(24)28(26)19-14-16-21-36(29,30)31/h17-18,22H,2-16,19-21H2,1H3,(H,29,30,31)(H,32,33,34)
InChIKeyGPJNLOLUXIATLG-UHFFFAOYSA-N
MW576.85 g/mol
LogP7.13
Rot. Bonds21

About 2-pentadecylsulfanyl-1-(4-sulfobutyl)benzimidazole-5-sulfonic acid

2-pentadecylsulfanyl-1-(4-sulfobutyl)benzimidazole-5-sulfonic acid (PubChem CID 11330649) has the molecular formula C26H44N2O6S3 and a molecular weight of 576.85 g/mol. Its IUPAC name is 2-pentadecylsulfanyl-1-(4-sulfobutyl)benzimidazole-5-sulfonic acid.

Molecular Properties

Compound Name2-pentadecylsulfanyl-1-(4-sulfobutyl)benzimidazole-5-sulfonic acid
PubChem CID11330649
Molecular FormulaC26H44N2O6S3
Molecular Weight576.85 g/mol
Exact Mass576.24
IUPAC Name2-pentadecylsulfanyl-1-(4-sulfobutyl)benzimidazole-5-sulfonic acid
SMILESCCCCCCCCCCCCCCCSc1nc2cc(S(=O)(=O)O)ccc2n1CCCCS(=O)(=O)O
InChIInChI=1S/C26H44N2O6S3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-20-35-26-27-24-22-23(37(32,33)34)17-18-25(24)28(26)19-14-16-21-36(29,30)31/h17-18,22H,2-16,19-21H2,1H3,(H,29,30,31)(H,32,33,34)
InChIKeyGPJNLOLUXIATLG-UHFFFAOYSA-N
XLogP7.13
TPSA126.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.85
LogP ≤ 57.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[(2R)-butan-2-yl]-2-[1-butyl-5-(diethylsulfamoyl)benzimidazol-2-yl]sulfanylacetamide
CID 29180122
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CID 98160417
2-(2-oxopropylsulfanyl)-1-propylbenzimidazole-5-sulfonamide
CID 40657918
1-butyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylbenzimidazole-5-sulfonamide
CID 4812089
2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-(2,6-diethylphenyl)acetamide
CID 25039119
1-butyl-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylbenzimidazole-5-sulfonamide
CID 25047932
2-(5-iodo-1-pentylbenzimidazol-2-yl)sulfanylacetic acid
CID 66080353
2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-(2,6-dibromo-4-methylphenyl)acetamide
CID 25044033
2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-[(2R)-pentan-2-yl]acetamide
CID 7839697
2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-cyclohexyl-N-methylacetamide
CID 4193265
1-butyl-2-[3-(2,5-dioxoimidazolidin-1-yl)propylsulfanyl]-N,N-diethylbenzimidazole-5-sulfonamide
CID 55998031
2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-(4-methylphenyl)acetamide
CID 4798928

Frequently Asked Questions

What is the IUPAC name of 2-pentadecylsulfanyl-1-(4-sulfobutyl)benzimidazole-5-sulfonic acid?
The IUPAC name of 2-pentadecylsulfanyl-1-(4-sulfobutyl)benzimidazole-5-sulfonic acid (CID 11330649) is 2-pentadecylsulfanyl-1-(4-sulfobutyl)benzimidazole-5-sulfonic acid.
What is the SMILES notation for 2-pentadecylsulfanyl-1-(4-sulfobutyl)benzimidazole-5-sulfonic acid?
The canonical SMILES for 2-pentadecylsulfanyl-1-(4-sulfobutyl)benzimidazole-5-sulfonic acid is CCCCCCCCCCCCCCCSc1nc2cc(S(=O)(=O)O)ccc2n1CCCCS(=O)(=O)O.
What is the InChIKey of 2-pentadecylsulfanyl-1-(4-sulfobutyl)benzimidazole-5-sulfonic acid?
The InChIKey is GPJNLOLUXIATLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44N2O6S3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-20-35-26-27-24-22-23(37(32,33)34)17-18-25(24)28(26)19-14-16-21-36(29,30)31/h17-18,22H,2-16,19-21H2,1H3,(H,29,30,31)(H,32,33,34).
What are the key properties of 2-pentadecylsulfanyl-1-(4-sulfobutyl)benzimidazole-5-sulfonic acid?
2-pentadecylsulfanyl-1-(4-sulfobutyl)benzimidazole-5-sulfonic acid has a molecular weight of 576.85 g/mol, XLogP of 7.13, 21 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pentadecylsulfanyl-1-(4-sulfobutyl)benzimidazole-5-sulfonic acid is sourced from PubChem (CID 11330649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).