N-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-(3-sulfamoylphenyl)phenyl]sulfonylacetamide

C22H20N6O6S2 — CID 135980593

IUPACN-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-(3-sulfamoylphenyl)phenyl]sulfonylacetamide
SMILES[H]/N=C(\N)c1ccc2nc(-c3cc(S(=O)(=O)NC(C)=O)cc(-c4cccc(S(N)(=O)=O)c4)c3O)[nH]c2c1
InChIInChI=1S/C22H20N6O6S2/c1-11(29)28-36(33,34)15-9-16(12-3-2-4-14(7-12)35(25,31)32)20(30)17(10-15)22-26-18-6-5-13(21(23)24)8-19(18)27-22/h2-10,30H,1H3,(H3,23,24)(H,26,27)(H,28,29)(H2,25,31,32)
InChIKeyCAIXXTDQTLTMDB-UHFFFAOYSA-N
MW528.57 g/mol
LogP1.36
Rot. Bonds6

About N-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-(3-sulfamoylphenyl)phenyl]sulfonylacetamide

N-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-(3-sulfamoylphenyl)phenyl]sulfonylacetamide (PubChem CID 135980593) has the molecular formula C22H20N6O6S2 and a molecular weight of 528.57 g/mol. Its IUPAC name is N-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-(3-sulfamoylphenyl)phenyl]sulfonylacetamide.

Molecular Properties

Compound NameN-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-(3-sulfamoylphenyl)phenyl]sulfonylacetamide
PubChem CID135980593
Molecular FormulaC22H20N6O6S2
Molecular Weight528.57 g/mol
Exact Mass528.09
IUPAC NameN-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-(3-sulfamoylphenyl)phenyl]sulfonylacetamide
SMILES[H]/N=C(\N)c1ccc2nc(-c3cc(S(=O)(=O)NC(C)=O)cc(-c4cccc(S(N)(=O)=O)c4)c3O)[nH]c2c1
InChIInChI=1S/C22H20N6O6S2/c1-11(29)28-36(33,34)15-9-16(12-3-2-4-14(7-12)35(25,31)32)20(30)17(10-15)22-26-18-6-5-13(21(23)24)8-19(18)27-22/h2-10,30H,1H3,(H3,23,24)(H,26,27)(H,28,29)(H2,25,31,32)
InChIKeyCAIXXTDQTLTMDB-UHFFFAOYSA-N
XLogP1.36
TPSA222.18 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.57
LogP ≤ 51.36
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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

2-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-3-(2-hydroxy-5-sulfamoylphenyl)-N-methylbenzamide
CID 172694820
3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-(2-hydroxyphenyl)-N-(methylsulfamoyl)benzamide
CID 137068012
3-[3-(3-aminophenyl)-5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxyphenyl]propanoic acid
CID 135539010
2-[2-hydroxy-3-(3-propan-2-ylphenyl)phenyl]-3H-benzimidazole-5-carboximidamide
CID 136601484
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
2-(2-hydroxy-3-methylphenyl)-3H-benzimidazole-5-carboximidamide
CID 135501618
(2R)-2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-phenylphenyl]butanedioic acid
CID 135559085
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-[4-(4-carbamimidoylphenyl)phenyl]-3H-benzimidazole-5-carboximidamide
CID 5327049
2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-(5-fluoro-2-hydroxyphenyl)-4-hydroxyphenyl]-2-methylpropanoic acid
CID 135434110
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 N-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-(3-sulfamoylphenyl)phenyl]sulfonylacetamide?
The IUPAC name of N-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-(3-sulfamoylphenyl)phenyl]sulfonylacetamide (CID 135980593) is N-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-(3-sulfamoylphenyl)phenyl]sulfonylacetamide.
What is the SMILES notation for N-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-(3-sulfamoylphenyl)phenyl]sulfonylacetamide?
The canonical SMILES for N-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-(3-sulfamoylphenyl)phenyl]sulfonylacetamide is [H]/N=C(\N)c1ccc2nc(-c3cc(S(=O)(=O)NC(C)=O)cc(-c4cccc(S(N)(=O)=O)c4)c3O)[nH]c2c1.
What is the InChIKey of N-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-(3-sulfamoylphenyl)phenyl]sulfonylacetamide?
The InChIKey is CAIXXTDQTLTMDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O6S2/c1-11(29)28-36(33,34)15-9-16(12-3-2-4-14(7-12)35(25,31)32)20(30)17(10-15)22-26-18-6-5-13(21(23)24)8-19(18)27-22/h2-10,30H,1H3,(H3,23,24)(H,26,27)(H,28,29)(H2,25,31,32).
What are the key properties of N-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-(3-sulfamoylphenyl)phenyl]sulfonylacetamide?
N-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-(3-sulfamoylphenyl)phenyl]sulfonylacetamide has a molecular weight of 528.57 g/mol, XLogP of 1.36, 6 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-5-(3-sulfamoylphenyl)phenyl]sulfonylacetamide is sourced from PubChem (CID 135980593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).