2-(6-carbamimidoylbenzimidazol-1-yl)-N-[4-(2-sulfamoylphenyl)phenyl]acetamide

C22H20N6O3S — CID 10813359

IUPAC2-(6-carbamimidoylbenzimidazol-1-yl)-N-[4-(2-sulfamoylphenyl)phenyl]acetamide
SMILES[H]/N=C(\N)c1ccc2ncn(CC(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cc3)c2c1
InChIInChI=1S/C22H20N6O3S/c23-22(24)15-7-10-18-19(11-15)28(13-26-18)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)
InChIKeyMPKMAEAWPAAGEP-UHFFFAOYSA-N
MW448.51 g/mol
LogP2.27
Rot. Bonds6

About 2-(6-carbamimidoylbenzimidazol-1-yl)-N-[4-(2-sulfamoylphenyl)phenyl]acetamide

2-(6-carbamimidoylbenzimidazol-1-yl)-N-[4-(2-sulfamoylphenyl)phenyl]acetamide (PubChem CID 10813359) has the molecular formula C22H20N6O3S and a molecular weight of 448.51 g/mol. Its IUPAC name is 2-(6-carbamimidoylbenzimidazol-1-yl)-N-[4-(2-sulfamoylphenyl)phenyl]acetamide.

Molecular Properties

Compound Name2-(6-carbamimidoylbenzimidazol-1-yl)-N-[4-(2-sulfamoylphenyl)phenyl]acetamide
PubChem CID10813359
Molecular FormulaC22H20N6O3S
Molecular Weight448.51 g/mol
Exact Mass448.13
IUPAC Name2-(6-carbamimidoylbenzimidazol-1-yl)-N-[4-(2-sulfamoylphenyl)phenyl]acetamide
SMILES[H]/N=C(\N)c1ccc2ncn(CC(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cc3)c2c1
InChIInChI=1S/C22H20N6O3S/c23-22(24)15-7-10-18-19(11-15)28(13-26-18)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)
InChIKeyMPKMAEAWPAAGEP-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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Related Compounds

N-(2-benzylphenyl)-3-[5-(diethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanamide
CID 4239327
N-[2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]phenyl]sulfonylcyclopropanecarboxamide
CID 10028460
N-[2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]phenyl]sulfonylbutanamide
CID 10028545
N-[2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]phenyl]sulfonyl-2-methylpropanamide
CID 10390872
1-(3-carbamimidoylphenyl)-N-[4-(2-sulfamoylphenyl)phenyl]imidazole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 44372618
1-(3-carbamimidoylphenyl)-4-methyl-N-[4-(2-sulfamoylphenyl)phenyl]imidazole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 44372898
N-[6-[(2,4-difluorophenyl)sulfamoyl]-3-[2-(4-fluorophenyl)ethyl]benzimidazol-4-yl]acetamide
CID 122179031
N-[4-(5,6-dimethylbenzimidazol-1-yl)sulfonylphenyl]acetamide
CID 775478
N-(3,4-dimethylphenyl)-2-[2-[(E)-2-phenylethenyl]benzimidazol-1-yl]acetamide
CID 6109696
N-(1H-Benzoimidazol-5-ylmethyl)-2-(6-methyl-2-oxo-3-phenethylamino-2H-pyrazin-1-yl)-acetamide
CID 9931725
3-[2-Oxo-2-(2''-sulfamoyl-biphenyl-4-yl)-ethyl]-3H-benzoimidazole-5-carboxamidine
CID 10526785
2-(5-Carbamimidoyl-benzoimidazol-1-yl)-N-(2''-sulfamoyl-biphenyl-4-yl)-acetamide
CID 18800583

Frequently Asked Questions

What is the IUPAC name of 2-(6-carbamimidoylbenzimidazol-1-yl)-N-[4-(2-sulfamoylphenyl)phenyl]acetamide?
The IUPAC name of 2-(6-carbamimidoylbenzimidazol-1-yl)-N-[4-(2-sulfamoylphenyl)phenyl]acetamide (CID 10813359) is 2-(6-carbamimidoylbenzimidazol-1-yl)-N-[4-(2-sulfamoylphenyl)phenyl]acetamide.
What is the SMILES notation for 2-(6-carbamimidoylbenzimidazol-1-yl)-N-[4-(2-sulfamoylphenyl)phenyl]acetamide?
The canonical SMILES for 2-(6-carbamimidoylbenzimidazol-1-yl)-N-[4-(2-sulfamoylphenyl)phenyl]acetamide is [H]/N=C(\N)c1ccc2ncn(CC(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cc3)c2c1.
What is the InChIKey of 2-(6-carbamimidoylbenzimidazol-1-yl)-N-[4-(2-sulfamoylphenyl)phenyl]acetamide?
The InChIKey is MPKMAEAWPAAGEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O3S/c23-22(24)15-7-10-18-19(11-15)28(13-26-18)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-(6-carbamimidoylbenzimidazol-1-yl)-N-[4-(2-sulfamoylphenyl)phenyl]acetamide?
2-(6-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-(6-carbamimidoylbenzimidazol-1-yl)-N-[4-(2-sulfamoylphenyl)phenyl]acetamide is sourced from PubChem (CID 10813359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).