2-[[1-[2-(ethylsulfonylamino)ethyl]benzimidazol-2-yl]methyl]-3H-benzimidazole-5-carboximidamide

C20H23N7O2S — CID 70114449

IUPAC2-[[1-[2-(ethylsulfonylamino)ethyl]benzimidazol-2-yl]methyl]-3H-benzimidazole-5-carboximidamide
SMILES[H]/N=C(\N)c1ccc2nc(Cc3nc4ccccc4n3CCNS(=O)(=O)CC)[nH]c2c1
InChIInChI=1S/C20H23N7O2S/c1-2-30(28,29)23-9-10-27-17-6-4-3-5-15(17)26-19(27)12-18-24-14-8-7-13(20(21)22)11-16(14)25-18/h3-8,11,23H,2,9-10,12H2,1H3,(H3,21,22)(H,24,25)
InChIKeyTXAPTEQSSGZBLB-UHFFFAOYSA-N
MW425.52 g/mol
LogP1.73
Rot. Bonds8

About 2-[[1-[2-(ethylsulfonylamino)ethyl]benzimidazol-2-yl]methyl]-3H-benzimidazole-5-carboximidamide

2-[[1-[2-(ethylsulfonylamino)ethyl]benzimidazol-2-yl]methyl]-3H-benzimidazole-5-carboximidamide (PubChem CID 70114449) has the molecular formula C20H23N7O2S and a molecular weight of 425.52 g/mol. Its IUPAC name is 2-[[1-[2-(ethylsulfonylamino)ethyl]benzimidazol-2-yl]methyl]-3H-benzimidazole-5-carboximidamide.

Molecular Properties

Compound Name2-[[1-[2-(ethylsulfonylamino)ethyl]benzimidazol-2-yl]methyl]-3H-benzimidazole-5-carboximidamide
PubChem CID70114449
Molecular FormulaC20H23N7O2S
Molecular Weight425.52 g/mol
Exact Mass425.16
IUPAC Name2-[[1-[2-(ethylsulfonylamino)ethyl]benzimidazol-2-yl]methyl]-3H-benzimidazole-5-carboximidamide
SMILES[H]/N=C(\N)c1ccc2nc(Cc3nc4ccccc4n3CCNS(=O)(=O)CC)[nH]c2c1
InChIInChI=1S/C20H23N7O2S/c1-2-30(28,29)23-9-10-27-17-6-4-3-5-15(17)26-19(27)12-18-24-14-8-7-13(20(21)22)11-16(14)25-18/h3-8,11,23H,2,9-10,12H2,1H3,(H3,21,22)(H,24,25)
InChIKeyTXAPTEQSSGZBLB-UHFFFAOYSA-N
XLogP1.73
TPSA142.54 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.52
LogP ≤ 51.73
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-[2-[(6-carbamimidoyl-1H-benzimidazol-2-yl)methyl]benzimidazol-1-yl]ethyl]-2-[(4-methylphenyl)sulfonylamino]acetamide
CID 54088876
2-[[1-[2-(2-methoxyethoxy)ethyl]benzimidazol-2-yl]methyl]-3H-benzimidazole-5-carboximidamide
CID 70081461
N-[2-[2-[(6-carbamimidoyl-1H-benzimidazol-2-yl)methyl]benzimidazol-1-yl]ethyl]-4-(trifluoromethoxy)benzamide
CID 54542655
2-[(6-carbamimidoyl-1H-benzimidazol-2-yl)methyl]-3-methylbenzimidazole-5-carboximidamide
CID 143149128
2-(1H-benzimidazol-2-ylmethyl)-3H-benzimidazole-5-carboximidamide;dihydrochloride
CID 153286784
2-[(6-methyl-1H-benzimidazol-2-yl)methyl]-3H-benzimidazole-5-carboximidamide
CID 54496754
2-[(6-carbamimidoyl-1H-benzimidazol-2-yl)methyl]-3H-benzimidazole-5-carboxylic acid
CID 70082480
2-[(5,6-difluoro-1H-benzimidazol-2-yl)methyl]-3H-benzimidazole-5-carboximidamide
CID 10991007
2-[[1-(furan-2-ylmethyl)imidazo[4,5-b]pyridin-2-yl]methyl]-3H-benzimidazole-5-carboximidamide
CID 70079658
2-[2-[[1-(3-phenylpropyl)benzimidazol-2-yl]methyl]-3H-benzimidazol-5-yl]guanidine
CID 141002899
2-(1H-benzimidazol-2-ylmethyl)benzimidazole-1-carboximidamide
CID 139915466
2-[(6-pyrazol-1-yl-1H-benzimidazol-2-yl)methyl]-3H-benzimidazole-5-carboximidamide
CID 70080992

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[2-(ethylsulfonylamino)ethyl]benzimidazol-2-yl]methyl]-3H-benzimidazole-5-carboximidamide?
The IUPAC name of 2-[[1-[2-(ethylsulfonylamino)ethyl]benzimidazol-2-yl]methyl]-3H-benzimidazole-5-carboximidamide (CID 70114449) is 2-[[1-[2-(ethylsulfonylamino)ethyl]benzimidazol-2-yl]methyl]-3H-benzimidazole-5-carboximidamide.
What is the SMILES notation for 2-[[1-[2-(ethylsulfonylamino)ethyl]benzimidazol-2-yl]methyl]-3H-benzimidazole-5-carboximidamide?
The canonical SMILES for 2-[[1-[2-(ethylsulfonylamino)ethyl]benzimidazol-2-yl]methyl]-3H-benzimidazole-5-carboximidamide is [H]/N=C(\N)c1ccc2nc(Cc3nc4ccccc4n3CCNS(=O)(=O)CC)[nH]c2c1.
What is the InChIKey of 2-[[1-[2-(ethylsulfonylamino)ethyl]benzimidazol-2-yl]methyl]-3H-benzimidazole-5-carboximidamide?
The InChIKey is TXAPTEQSSGZBLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N7O2S/c1-2-30(28,29)23-9-10-27-17-6-4-3-5-15(17)26-19(27)12-18-24-14-8-7-13(20(21)22)11-16(14)25-18/h3-8,11,23H,2,9-10,12H2,1H3,(H3,21,22)(H,24,25).
What are the key properties of 2-[[1-[2-(ethylsulfonylamino)ethyl]benzimidazol-2-yl]methyl]-3H-benzimidazole-5-carboximidamide?
2-[[1-[2-(ethylsulfonylamino)ethyl]benzimidazol-2-yl]methyl]-3H-benzimidazole-5-carboximidamide has a molecular weight of 425.52 g/mol, XLogP of 1.73, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[2-(ethylsulfonylamino)ethyl]benzimidazol-2-yl]methyl]-3H-benzimidazole-5-carboximidamide is sourced from PubChem (CID 70114449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).