3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-(2-hydroxyphenyl)-N-(methylsulfamoyl)benzamide

C22H20N6O5S — CID 137068012

IUPAC3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-(2-hydroxyphenyl)-N-(methylsulfamoyl)benzamide
SMILES[H]/N=C(\N)c1ccc2nc(-c3cc(C(=O)NS(=O)(=O)NC)cc(-c4ccccc4O)c3O)[nH]c2c1
InChIInChI=1S/C22H20N6O5S/c1-25-34(32,33)28-22(31)12-8-14(13-4-2-3-5-18(13)29)19(30)15(9-12)21-26-16-7-6-11(20(23)24)10-17(16)27-21/h2-10,25,29-30H,1H3,(H3,23,24)(H,26,27)(H,28,31)
InChIKeyKPLAGZOAIYOXHB-UHFFFAOYSA-N
MW480.51 g/mol
LogP1.79
Rot. Bonds6

About 3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-(2-hydroxyphenyl)-N-(methylsulfamoyl)benzamide

3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-(2-hydroxyphenyl)-N-(methylsulfamoyl)benzamide (PubChem CID 137068012) has the molecular formula C22H20N6O5S and a molecular weight of 480.51 g/mol. Its IUPAC name is 3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-(2-hydroxyphenyl)-N-(methylsulfamoyl)benzamide.

Molecular Properties

Compound Name3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-(2-hydroxyphenyl)-N-(methylsulfamoyl)benzamide
PubChem CID137068012
Molecular FormulaC22H20N6O5S
Molecular Weight480.51 g/mol
Exact Mass480.12
IUPAC Name3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-(2-hydroxyphenyl)-N-(methylsulfamoyl)benzamide
SMILES[H]/N=C(\N)c1ccc2nc(-c3cc(C(=O)NS(=O)(=O)NC)cc(-c4ccccc4O)c3O)[nH]c2c1
InChIInChI=1S/C22H20N6O5S/c1-25-34(32,33)28-22(31)12-8-14(13-4-2-3-5-18(13)29)19(30)15(9-12)21-26-16-7-6-11(20(23)24)10-17(16)27-21/h2-10,25,29-30H,1H3,(H3,23,24)(H,26,27)(H,28,31)
InChIKeyKPLAGZOAIYOXHB-UHFFFAOYSA-N
XLogP1.79
TPSA194.28 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.51
LogP ≤ 51.79
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'}

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Related Compounds

N-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-(3-sulfamoylphenyl)phenyl]sulfonylacetamide
CID 135980593
2-[[5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-3-(2-hydroxyphenyl)-2-sulfamoylbenzoyl]-(2-phosphonoethyl)amino]ethylphosphonic acid
CID 137068006
2-(2-hydroxy-3-methylphenyl)-3H-benzimidazole-5-carboximidamide
CID 135501618
2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-(5-fluoro-2-hydroxyphenyl)-4-hydroxyphenyl]-2-methylpropanoic acid
CID 135434110
2-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-3-(2-hydroxy-5-sulfamoylphenyl)-N-methylbenzamide
CID 172694820
2-[2-hydroxy-3-(3-propan-2-ylphenyl)phenyl]-3H-benzimidazole-5-carboximidamide
CID 136601484
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
(2R)-2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-phenylphenyl]butanedioic acid
CID 135559085
2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-(5-fluoro-2-hydroxyphenyl)-4-hydroxyphenyl]-2-methylbutanedioic acid
CID 135452882
2-[5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-3-(2-hydroxyphenyl)-2-sulfamoylphenyl]-2-methyl-N-[(3,4,5,6-tetrahydroxyoxan-2-yl)methyl]propanamide
CID 137068043
2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-[2-hydroxy-5-(hydroxymethyl)phenyl]phenyl]butanedioic acid
CID 135532902
2-(4-phenylphenyl)-3H-benzimidazole-5-carboximidamide
CID 15435186

Frequently Asked Questions

What is the IUPAC name of 3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-(2-hydroxyphenyl)-N-(methylsulfamoyl)benzamide?
The IUPAC name of 3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-(2-hydroxyphenyl)-N-(methylsulfamoyl)benzamide (CID 137068012) is 3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-(2-hydroxyphenyl)-N-(methylsulfamoyl)benzamide.
What is the SMILES notation for 3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-(2-hydroxyphenyl)-N-(methylsulfamoyl)benzamide?
The canonical SMILES for 3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-(2-hydroxyphenyl)-N-(methylsulfamoyl)benzamide is [H]/N=C(\N)c1ccc2nc(-c3cc(C(=O)NS(=O)(=O)NC)cc(-c4ccccc4O)c3O)[nH]c2c1.
What is the InChIKey of 3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-(2-hydroxyphenyl)-N-(methylsulfamoyl)benzamide?
The InChIKey is KPLAGZOAIYOXHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O5S/c1-25-34(32,33)28-22(31)12-8-14(13-4-2-3-5-18(13)29)19(30)15(9-12)21-26-16-7-6-11(20(23)24)10-17(16)27-21/h2-10,25,29-30H,1H3,(H3,23,24)(H,26,27)(H,28,31).
What are the key properties of 3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-(2-hydroxyphenyl)-N-(methylsulfamoyl)benzamide?
3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-(2-hydroxyphenyl)-N-(methylsulfamoyl)benzamide has a molecular weight of 480.51 g/mol, XLogP of 1.79, 6 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-(2-hydroxyphenyl)-N-(methylsulfamoyl)benzamide is sourced from PubChem (CID 137068012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).