2-(5-carbamimidoylbenzimidazol-1-yl)-N-[4-(2-sulfamoylphenyl)phenyl]acetamide

C22H20N6O3S — CID 18800583

IUPAC2-(5-carbamimidoylbenzimidazol-1-yl)-N-[4-(2-sulfamoylphenyl)phenyl]acetamide
SMILES[H]/N=C(\N)c1ccc2c(c1)ncn2CC(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1
InChIInChI=1S/C22H20N6O3S/c23-22(24)15-7-10-19-18(11-15)26-13-28(19)12-21(29)27-16-8-5-14(6-9-16)17-3-1-2-4-20(17)32(25,30)31/h1-11,13H,12H2,(H3,23,24)(H,27,29)(H2,25,30,31)
InChIKeyUUIKNXMLKCXFFZ-UHFFFAOYSA-N
MW448.51 g/mol
LogP2.27
Rot. Bonds6

About 2-(5-carbamimidoylbenzimidazol-1-yl)-N-[4-(2-sulfamoylphenyl)phenyl]acetamide

2-(5-carbamimidoylbenzimidazol-1-yl)-N-[4-(2-sulfamoylphenyl)phenyl]acetamide (PubChem CID 18800583) has the molecular formula C22H20N6O3S and a molecular weight of 448.51 g/mol. Its IUPAC name is 2-(5-carbamimidoylbenzimidazol-1-yl)-N-[4-(2-sulfamoylphenyl)phenyl]acetamide.

Molecular Properties

Compound Name2-(5-carbamimidoylbenzimidazol-1-yl)-N-[4-(2-sulfamoylphenyl)phenyl]acetamide
PubChem CID18800583
Molecular FormulaC22H20N6O3S
Molecular Weight448.51 g/mol
Exact Mass448.13
IUPAC Name2-(5-carbamimidoylbenzimidazol-1-yl)-N-[4-(2-sulfamoylphenyl)phenyl]acetamide
SMILES[H]/N=C(\N)c1ccc2c(c1)ncn2CC(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1
InChIInChI=1S/C22H20N6O3S/c23-22(24)15-7-10-19-18(11-15)26-13-28(19)12-21(29)27-16-8-5-14(6-9-16)17-3-1-2-4-20(17)32(25,30)31/h1-11,13H,12H2,(H3,23,24)(H,27,29)(H2,25,30,31)
InChIKeyUUIKNXMLKCXFFZ-UHFFFAOYSA-N
XLogP2.27
TPSA156.95 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.51
LogP ≤ 52.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(5-carbamimidoylbenzimidazol-1-yl)-N-[4-(2-sulfamoylphenyl)phenyl]acetamide?
The IUPAC name of 2-(5-carbamimidoylbenzimidazol-1-yl)-N-[4-(2-sulfamoylphenyl)phenyl]acetamide (CID 18800583) is 2-(5-carbamimidoylbenzimidazol-1-yl)-N-[4-(2-sulfamoylphenyl)phenyl]acetamide.
What is the SMILES notation for 2-(5-carbamimidoylbenzimidazol-1-yl)-N-[4-(2-sulfamoylphenyl)phenyl]acetamide?
The canonical SMILES for 2-(5-carbamimidoylbenzimidazol-1-yl)-N-[4-(2-sulfamoylphenyl)phenyl]acetamide is [H]/N=C(\N)c1ccc2c(c1)ncn2CC(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1.
What is the InChIKey of 2-(5-carbamimidoylbenzimidazol-1-yl)-N-[4-(2-sulfamoylphenyl)phenyl]acetamide?
The InChIKey is UUIKNXMLKCXFFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O3S/c23-22(24)15-7-10-19-18(11-15)26-13-28(19)12-21(29)27-16-8-5-14(6-9-16)17-3-1-2-4-20(17)32(25,30)31/h1-11,13H,12H2,(H3,23,24)(H,27,29)(H2,25,30,31).
What are the key properties of 2-(5-carbamimidoylbenzimidazol-1-yl)-N-[4-(2-sulfamoylphenyl)phenyl]acetamide?
2-(5-carbamimidoylbenzimidazol-1-yl)-N-[4-(2-sulfamoylphenyl)phenyl]acetamide has a molecular weight of 448.51 g/mol, XLogP of 2.27, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-carbamimidoylbenzimidazol-1-yl)-N-[4-(2-sulfamoylphenyl)phenyl]acetamide is sourced from PubChem (CID 18800583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).