6-carbamimidoyl-2-methyl-N-[4-(2-sulfamoylphenyl)phenyl]-1H-benzimidazole-4-carboxamide

C22H20N6O3S — CID 151427042

IUPAC6-carbamimidoyl-2-methyl-N-[4-(2-sulfamoylphenyl)phenyl]-1H-benzimidazole-4-carboxamide
SMILES[H]/N=C(\N)c1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c2nc(C)[nH]c2c1
InChIInChI=1S/C22H20N6O3S/c1-12-26-18-11-14(21(23)24)10-17(20(18)27-12)22(29)28-15-8-6-13(7-9-15)16-4-2-3-5-19(16)32(25,30)31/h2-11H,1H3,(H3,23,24)(H,26,27)(H,28,29)(H2,25,30,31)
InChIKeyPBSUEGKDMMAICD-UHFFFAOYSA-N
MW448.51 g/mol
LogP2.72
Rot. Bonds5

About 6-carbamimidoyl-2-methyl-N-[4-(2-sulfamoylphenyl)phenyl]-1H-benzimidazole-4-carboxamide

6-carbamimidoyl-2-methyl-N-[4-(2-sulfamoylphenyl)phenyl]-1H-benzimidazole-4-carboxamide (PubChem CID 151427042) has the molecular formula C22H20N6O3S and a molecular weight of 448.51 g/mol. Its IUPAC name is 6-carbamimidoyl-2-methyl-N-[4-(2-sulfamoylphenyl)phenyl]-1H-benzimidazole-4-carboxamide.

Molecular Properties

Compound Name6-carbamimidoyl-2-methyl-N-[4-(2-sulfamoylphenyl)phenyl]-1H-benzimidazole-4-carboxamide
PubChem CID151427042
Molecular FormulaC22H20N6O3S
Molecular Weight448.51 g/mol
Exact Mass448.13
IUPAC Name6-carbamimidoyl-2-methyl-N-[4-(2-sulfamoylphenyl)phenyl]-1H-benzimidazole-4-carboxamide
SMILES[H]/N=C(\N)c1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c2nc(C)[nH]c2c1
InChIInChI=1S/C22H20N6O3S/c1-12-26-18-11-14(21(23)24)10-17(20(18)27-12)22(29)28-15-8-6-13(7-9-15)16-4-2-3-5-19(16)32(25,30)31/h2-11H,1H3,(H3,23,24)(H,26,27)(H,28,29)(H2,25,30,31)
InChIKeyPBSUEGKDMMAICD-UHFFFAOYSA-N
XLogP2.72
TPSA167.81 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.51
LogP ≤ 52.72
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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 6-carbamimidoyl-2-methyl-N-[4-(2-sulfamoylphenyl)phenyl]-1H-benzimidazole-4-carboxamide?
The IUPAC name of 6-carbamimidoyl-2-methyl-N-[4-(2-sulfamoylphenyl)phenyl]-1H-benzimidazole-4-carboxamide (CID 151427042) is 6-carbamimidoyl-2-methyl-N-[4-(2-sulfamoylphenyl)phenyl]-1H-benzimidazole-4-carboxamide.
What is the SMILES notation for 6-carbamimidoyl-2-methyl-N-[4-(2-sulfamoylphenyl)phenyl]-1H-benzimidazole-4-carboxamide?
The canonical SMILES for 6-carbamimidoyl-2-methyl-N-[4-(2-sulfamoylphenyl)phenyl]-1H-benzimidazole-4-carboxamide is [H]/N=C(\N)c1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c2nc(C)[nH]c2c1.
What is the InChIKey of 6-carbamimidoyl-2-methyl-N-[4-(2-sulfamoylphenyl)phenyl]-1H-benzimidazole-4-carboxamide?
The InChIKey is PBSUEGKDMMAICD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O3S/c1-12-26-18-11-14(21(23)24)10-17(20(18)27-12)22(29)28-15-8-6-13(7-9-15)16-4-2-3-5-19(16)32(25,30)31/h2-11H,1H3,(H3,23,24)(H,26,27)(H,28,29)(H2,25,30,31).
What are the key properties of 6-carbamimidoyl-2-methyl-N-[4-(2-sulfamoylphenyl)phenyl]-1H-benzimidazole-4-carboxamide?
6-carbamimidoyl-2-methyl-N-[4-(2-sulfamoylphenyl)phenyl]-1H-benzimidazole-4-carboxamide has a molecular weight of 448.51 g/mol, XLogP of 2.72, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-carbamimidoyl-2-methyl-N-[4-(2-sulfamoylphenyl)phenyl]-1H-benzimidazole-4-carboxamide is sourced from PubChem (CID 151427042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).