2-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-3-(2-hydroxy-5-sulfamoylphenyl)-N-methylbenzamide

C22H20N6O5S — CID 172694820

IUPAC2-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-3-(2-hydroxy-5-sulfamoylphenyl)-N-methylbenzamide
SMILES[H]/N=C(\N)c1ccc2nc(-c3c(C(=O)NC)ccc(O)c3-c3cc(S(N)(=O)=O)ccc3O)[nH]c2c1
InChIInChI=1S/C22H20N6O5S/c1-26-22(31)12-4-7-17(30)18(13-9-11(34(25,32)33)3-6-16(13)29)19(12)21-27-14-5-2-10(20(23)24)8-15(14)28-21/h2-9,29-30H,1H3,(H3,23,24)(H,26,31)(H,27,28)(H2,25,32,33)
InChIKeyCEHWETJQVIZUDV-UHFFFAOYSA-N
MW480.51 g/mol
LogP1.60
Rot. Bonds5

About 2-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-3-(2-hydroxy-5-sulfamoylphenyl)-N-methylbenzamide

2-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-3-(2-hydroxy-5-sulfamoylphenyl)-N-methylbenzamide (PubChem CID 172694820) has the molecular formula C22H20N6O5S and a molecular weight of 480.51 g/mol. Its IUPAC name is 2-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-3-(2-hydroxy-5-sulfamoylphenyl)-N-methylbenzamide.

Molecular Properties

Compound Name2-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-3-(2-hydroxy-5-sulfamoylphenyl)-N-methylbenzamide
PubChem CID172694820
Molecular FormulaC22H20N6O5S
Molecular Weight480.51 g/mol
Exact Mass480.12
IUPAC Name2-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-3-(2-hydroxy-5-sulfamoylphenyl)-N-methylbenzamide
SMILES[H]/N=C(\N)c1ccc2nc(-c3c(C(=O)NC)ccc(O)c3-c3cc(S(N)(=O)=O)ccc3O)[nH]c2c1
InChIInChI=1S/C22H20N6O5S/c1-26-22(31)12-4-7-17(30)18(13-9-11(34(25,32)33)3-6-16(13)29)19(12)21-27-14-5-2-10(20(23)24)8-15(14)28-21/h2-9,29-30H,1H3,(H3,23,24)(H,26,31)(H,27,28)(H2,25,32,33)
InChIKeyCEHWETJQVIZUDV-UHFFFAOYSA-N
XLogP1.60
TPSA208.27 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.51
LogP ≤ 51.60
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-3-(2-hydroxy-5-sulfamoylphenyl)-N-methylbenzamide 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

N-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-(3-sulfamoylphenyl)phenyl]sulfonylacetamide
CID 135980593
3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-(2-hydroxyphenyl)-N-(methylsulfamoyl)benzamide
CID 137068012
4-amino-2-[[2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-(2-hydroxy-5-sulfamoylphenyl)phenyl]acetyl]amino]-4-oxobutanoic acid;4-amino-4-oxobutanoic acid
CID 160697407
3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-N-[2-[(6-ethyl-2,4,5-trihydroxyoxan-3-yl)amino]-2-oxoethyl]-4-hydroxy-5-(2-hydroxy-5-sulfamoylphenyl)benzamide
CID 136934458
2-[[5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-3-(2-hydroxyphenyl)-2-sulfamoylbenzoyl]-(2-phosphonoethyl)amino]ethylphosphonic acid
CID 137068006
2-[5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-1H-pyrrol-2-yl]-3H-benzimidazole-5-carboximidamide;ethanol
CID 139912797
2-(2-hydroxy-3-methylphenyl)-3H-benzimidazole-5-carboximidamide
CID 135501618
2-[4-(4-carbamimidoylphenyl)phenyl]-3H-benzimidazole-5-carboximidamide
CID 5327049
(2S)-2-[[6-(6-carbamimidoyl-1H-benzimidazol-2-yl)pyridine-3-carbonyl]amino]-3-hydroxybutanoic acid
CID 70255179
2-(4-phenylphenyl)-3H-benzimidazole-5-carboximidamide
CID 15435186
2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-(5-fluoro-2-hydroxyphenyl)-4-hydroxyphenyl]-2-methylpropanoic acid
CID 135434110
2-[4-[[4-(6-carbamimidoyl-1H-benzimidazol-2-yl)phenyl]methyl]phenyl]-3H-benzimidazole-5-carboximidamide
CID 10227902

Frequently Asked Questions

What is the IUPAC name of 2-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-3-(2-hydroxy-5-sulfamoylphenyl)-N-methylbenzamide?
The IUPAC name of 2-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-3-(2-hydroxy-5-sulfamoylphenyl)-N-methylbenzamide (CID 172694820) is 2-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-3-(2-hydroxy-5-sulfamoylphenyl)-N-methylbenzamide.
What is the SMILES notation for 2-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-3-(2-hydroxy-5-sulfamoylphenyl)-N-methylbenzamide?
The canonical SMILES for 2-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-3-(2-hydroxy-5-sulfamoylphenyl)-N-methylbenzamide is [H]/N=C(\N)c1ccc2nc(-c3c(C(=O)NC)ccc(O)c3-c3cc(S(N)(=O)=O)ccc3O)[nH]c2c1.
What is the InChIKey of 2-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-3-(2-hydroxy-5-sulfamoylphenyl)-N-methylbenzamide?
The InChIKey is CEHWETJQVIZUDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O5S/c1-26-22(31)12-4-7-17(30)18(13-9-11(34(25,32)33)3-6-16(13)29)19(12)21-27-14-5-2-10(20(23)24)8-15(14)28-21/h2-9,29-30H,1H3,(H3,23,24)(H,26,31)(H,27,28)(H2,25,32,33).
What are the key properties of 2-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-3-(2-hydroxy-5-sulfamoylphenyl)-N-methylbenzamide?
2-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-3-(2-hydroxy-5-sulfamoylphenyl)-N-methylbenzamide has a molecular weight of 480.51 g/mol, XLogP of 1.60, 5 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-3-(2-hydroxy-5-sulfamoylphenyl)-N-methylbenzamide is sourced from PubChem (CID 172694820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).