benzenesulfonic acid;methyl 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylate

C25H24N2O7S — CID 14254667

IUPACbenzenesulfonic acid;methyl 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylate
SMILESCOC(=O)c1cccc2[nH]c(/C=C/c3ccc(OC)c(OC)c3)nc12.O=S(=O)(O)c1ccccc1
InChIInChI=1S/C19H18N2O4.C6H6O3S/c1-23-15-9-7-12(11-16(15)24-2)8-10-17-20-14-6-4-5-13(18(14)21-17)19(22)25-3;7-10(8,9)6-4-2-1-3-5-6/h4-11H,1-3H3,(H,20,21);1-5H,(H,7,8,9)/b10-8+;
InChIKeyYTMOPWYSGOKNMA-VRTOBVRTSA-N
MW496.54 g/mol
LogP4.47
Rot. Bonds6

About benzenesulfonic acid;methyl 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylate

benzenesulfonic acid;methyl 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylate (PubChem CID 14254667) has the molecular formula C25H24N2O7S and a molecular weight of 496.54 g/mol. Its IUPAC name is benzenesulfonic acid;methyl 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylate.

Molecular Properties

Compound Namebenzenesulfonic acid;methyl 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylate
PubChem CID14254667
Molecular FormulaC25H24N2O7S
Molecular Weight496.54 g/mol
Exact Mass496.13
IUPAC Namebenzenesulfonic acid;methyl 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylate
SMILESCOC(=O)c1cccc2[nH]c(/C=C/c3ccc(OC)c(OC)c3)nc12.O=S(=O)(O)c1ccccc1
InChIInChI=1S/C19H18N2O4.C6H6O3S/c1-23-15-9-7-12(11-16(15)24-2)8-10-17-20-14-6-4-5-13(18(14)21-17)19(22)25-3;7-10(8,9)6-4-2-1-3-5-6/h4-11H,1-3H3,(H,20,21);1-5H,(H,7,8,9)/b10-8+;
InChIKeyYTMOPWYSGOKNMA-VRTOBVRTSA-N
XLogP4.47
TPSA127.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.54
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze benzenesulfonic acid;methyl 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

2-[2-(3,4-dimethoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylic acid;methanesulfonic acid
CID 173403529
methyl 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylate;naphthalene-1-sulfonic acid
CID 14254666
methyl 2-[(E)-2-(4-methoxy-3-methylphenyl)ethenyl]-1H-benzimidazole-4-carboxylate;phosphoric acid
CID 14254648
methyl 2-[(E)-2-(3-methoxy-4-prop-2-enoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylate
CID 14254615
2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylate;hydrobromide
CID 21293673
2-[(E)-2-[4-(difluoromethoxy)-3-methoxyphenyl]ethenyl]-1H-benzimidazole-4-carboxylic acid
CID 21293711
2-[2-(3-fluoro-4-methoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylic acid
CID 70419349
2-[2-[4-methoxy-3-(pyridin-2-ylmethoxy)phenyl]ethenyl]-1H-benzimidazole-4-carboxylic acid;dihydrochloride
CID 70420050
methyl 2-[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylate;phosphoric acid
CID 14254687
2-[(E)-2-[3-(difluoromethoxy)-4-methoxyphenyl]ethenyl]-1H-benzimidazole-4-carboxylate
CID 21293611
2-[2-(3,4-dichlorophenyl)ethenyl]-1H-benzimidazole-4-carboxylic acid
CID 70419797
methyl 2-formyl-1H-benzimidazole-4-carboxylate
CID 18354851

Frequently Asked Questions

What is the IUPAC name of benzenesulfonic acid;methyl 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylate?
The IUPAC name of benzenesulfonic acid;methyl 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylate (CID 14254667) is benzenesulfonic acid;methyl 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylate.
What is the SMILES notation for benzenesulfonic acid;methyl 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylate?
The canonical SMILES for benzenesulfonic acid;methyl 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylate is COC(=O)c1cccc2[nH]c(/C=C/c3ccc(OC)c(OC)c3)nc12.O=S(=O)(O)c1ccccc1.
What is the InChIKey of benzenesulfonic acid;methyl 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylate?
The InChIKey is YTMOPWYSGOKNMA-VRTOBVRTSA-N. The full InChI is InChI=1S/C19H18N2O4.C6H6O3S/c1-23-15-9-7-12(11-16(15)24-2)8-10-17-20-14-6-4-5-13(18(14)21-17)19(22)25-3;7-10(8,9)6-4-2-1-3-5-6/h4-11H,1-3H3,(H,20,21);1-5H,(H,7,8,9)/b10-8+;.
What are the key properties of benzenesulfonic acid;methyl 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylate?
benzenesulfonic acid;methyl 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylate has a molecular weight of 496.54 g/mol, XLogP of 4.47, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzenesulfonic acid;methyl 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylate is sourced from PubChem (CID 14254667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).