2-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfonyl]-3H-benzimidazole-5-carboxylic acid

C22H24N2O7S — CID 14628060

IUPAC2-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfonyl]-3H-benzimidazole-5-carboxylic acid
SMILESCCCc1c(OCCCS(=O)(=O)c2nc3ccc(C(=O)O)cc3[nH]2)ccc(C(C)=O)c1O
InChIInChI=1S/C22H24N2O7S/c1-3-5-16-19(9-7-15(13(2)25)20(16)26)31-10-4-11-32(29,30)22-23-17-8-6-14(21(27)28)12-18(17)24-22/h6-9,12,26H,3-5,10-11H2,1-2H3,(H,23,24)(H,27,28)
InChIKeyQDGOJAKQUUPVLM-UHFFFAOYSA-N
MW460.51 g/mol
LogP3.36
Rot. Bonds10

About 2-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfonyl]-3H-benzimidazole-5-carboxylic acid

2-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfonyl]-3H-benzimidazole-5-carboxylic acid (PubChem CID 14628060) has the molecular formula C22H24N2O7S and a molecular weight of 460.51 g/mol. Its IUPAC name is 2-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfonyl]-3H-benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfonyl]-3H-benzimidazole-5-carboxylic acid
PubChem CID14628060
Molecular FormulaC22H24N2O7S
Molecular Weight460.51 g/mol
Exact Mass460.13
IUPAC Name2-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfonyl]-3H-benzimidazole-5-carboxylic acid
SMILESCCCc1c(OCCCS(=O)(=O)c2nc3ccc(C(=O)O)cc3[nH]2)ccc(C(C)=O)c1O
InChIInChI=1S/C22H24N2O7S/c1-3-5-16-19(9-7-15(13(2)25)20(16)26)31-10-4-11-32(29,30)22-23-17-8-6-14(21(27)28)12-18(17)24-22/h6-9,12,26H,3-5,10-11H2,1-2H3,(H,23,24)(H,27,28)
InChIKeyQDGOJAKQUUPVLM-UHFFFAOYSA-N
XLogP3.36
TPSA146.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.51
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfonyl]-3H-benzimidazole-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfonyl]-3H-benzimidazole-5-carboxylic acid?
The IUPAC name of 2-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfonyl]-3H-benzimidazole-5-carboxylic acid (CID 14628060) is 2-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfonyl]-3H-benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfonyl]-3H-benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfonyl]-3H-benzimidazole-5-carboxylic acid is CCCc1c(OCCCS(=O)(=O)c2nc3ccc(C(=O)O)cc3[nH]2)ccc(C(C)=O)c1O.
What is the InChIKey of 2-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfonyl]-3H-benzimidazole-5-carboxylic acid?
The InChIKey is QDGOJAKQUUPVLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O7S/c1-3-5-16-19(9-7-15(13(2)25)20(16)26)31-10-4-11-32(29,30)22-23-17-8-6-14(21(27)28)12-18(17)24-22/h6-9,12,26H,3-5,10-11H2,1-2H3,(H,23,24)(H,27,28).
What are the key properties of 2-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfonyl]-3H-benzimidazole-5-carboxylic acid?
2-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfonyl]-3H-benzimidazole-5-carboxylic acid has a molecular weight of 460.51 g/mol, XLogP of 3.36, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfonyl]-3H-benzimidazole-5-carboxylic acid is sourced from PubChem (CID 14628060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).