4-[[1-methyl-5-(pyridin-3-ylsulfonylamino)benzimidazol-2-yl]methyl]benzenecarboximidamide

C21H20N6O2S — CID 10873499

IUPAC4-[[1-methyl-5-(pyridin-3-ylsulfonylamino)benzimidazol-2-yl]methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(Cc2nc3cc(NS(=O)(=O)c4cccnc4)ccc3n2C)cc1
InChIInChI=1S/C21H20N6O2S/c1-27-19-9-8-16(26-30(28,29)17-3-2-10-24-13-17)12-18(19)25-20(27)11-14-4-6-15(7-5-14)21(22)23/h2-10,12-13,26H,11H2,1H3,(H3,22,23)
InChIKeyOLUCHTLWIWOPOV-UHFFFAOYSA-N
MW420.50 g/mol
LogP2.64
Rot. Bonds6

About 4-[[1-methyl-5-(pyridin-3-ylsulfonylamino)benzimidazol-2-yl]methyl]benzenecarboximidamide

4-[[1-methyl-5-(pyridin-3-ylsulfonylamino)benzimidazol-2-yl]methyl]benzenecarboximidamide (PubChem CID 10873499) has the molecular formula C21H20N6O2S and a molecular weight of 420.50 g/mol. Its IUPAC name is 4-[[1-methyl-5-(pyridin-3-ylsulfonylamino)benzimidazol-2-yl]methyl]benzenecarboximidamide.

Molecular Properties

Compound Name4-[[1-methyl-5-(pyridin-3-ylsulfonylamino)benzimidazol-2-yl]methyl]benzenecarboximidamide
PubChem CID10873499
Molecular FormulaC21H20N6O2S
Molecular Weight420.50 g/mol
Exact Mass420.14
IUPAC Name4-[[1-methyl-5-(pyridin-3-ylsulfonylamino)benzimidazol-2-yl]methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(Cc2nc3cc(NS(=O)(=O)c4cccnc4)ccc3n2C)cc1
InChIInChI=1S/C21H20N6O2S/c1-27-19-9-8-16(26-30(28,29)17-3-2-10-24-13-17)12-18(19)25-20(27)11-14-4-6-15(7-5-14)21(22)23/h2-10,12-13,26H,11H2,1H3,(H3,22,23)
InChIKeyOLUCHTLWIWOPOV-UHFFFAOYSA-N
XLogP2.64
TPSA126.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.50
LogP ≤ 52.64
H-Bond Donors ≤ 53
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

4-[[1-methyl-5-(naphthalen-2-ylsulfonylamino)benzimidazol-2-yl]methyl]benzenecarboximidamide
CID 11113432
4-[[7-(benzenesulfonamido)-4-methyl-3-oxoquinoxalin-2-yl]methyl]benzenecarboximidamide;hydrochloride
CID 21250266
2-[(4-carbamimidoylphenyl)methyl]-N,1-dimethyl-N-pyridin-3-ylbenzimidazole-5-carboxamide;hydrochloride
CID 23302227
ethyl 2-[6-(benzenesulfonamido)-2-[(4-carbamimidoylphenyl)methyl]benzimidazol-1-yl]acetate
CID 23302430
ethyl 2-[6-(benzenesulfonamido)-2-[(4-carbamimidoylphenyl)methyl]benzimidazol-1-yl]acetate;hydrochloride
CID 23302429
4-[[1-methyl-5-(quinolin-8-ylsulfonylamino)indol-2-yl]methyl]benzenecarboximidamide;hydrochloride
CID 23302532
4-[[5-[cyclohexyl(methylsulfonyl)amino]-1-methylbenzimidazol-2-yl]methyl]benzenecarboximidamide;hydrochloride
CID 158568271
4-[[1-methyl-5-(2-oxopiperidin-1-yl)benzimidazol-2-yl]methyl]benzenecarboximidamide;hydrochloride
CID 23302881
2-[[3-[(4-carbamimidoylphenyl)methyl]-1-methyl-2-oxoquinoxalin-6-yl]sulfamoyl]-2-cyclopentylacetic acid;hydrochloride
CID 21250430
2-[[2-[(4-carbamimidoylphenyl)methyl]-1-methylbenzimidazol-5-yl]-quinolin-8-ylsulfonylamino]acetic acid;hydrochloride
CID 23302796
4-[2-[5-[[4-[2-(2-benzylpiperidin-1-yl)-2-oxoethyl]naphthalen-2-yl]sulfonylamino]-1-methylbenzimidazol-2-yl]ethyl]benzenecarboximidamide
CID 139946120
ethyl 3-[[2-[(4-carbamimidoylphenyl)methyl]-1-methylbenzimidazol-5-yl]sulfonyl-ethylamino]propanoate;hydrochloride
CID 23302682

Frequently Asked Questions

What is the IUPAC name of 4-[[1-methyl-5-(pyridin-3-ylsulfonylamino)benzimidazol-2-yl]methyl]benzenecarboximidamide?
The IUPAC name of 4-[[1-methyl-5-(pyridin-3-ylsulfonylamino)benzimidazol-2-yl]methyl]benzenecarboximidamide (CID 10873499) is 4-[[1-methyl-5-(pyridin-3-ylsulfonylamino)benzimidazol-2-yl]methyl]benzenecarboximidamide.
What is the SMILES notation for 4-[[1-methyl-5-(pyridin-3-ylsulfonylamino)benzimidazol-2-yl]methyl]benzenecarboximidamide?
The canonical SMILES for 4-[[1-methyl-5-(pyridin-3-ylsulfonylamino)benzimidazol-2-yl]methyl]benzenecarboximidamide is [H]/N=C(\N)c1ccc(Cc2nc3cc(NS(=O)(=O)c4cccnc4)ccc3n2C)cc1.
What is the InChIKey of 4-[[1-methyl-5-(pyridin-3-ylsulfonylamino)benzimidazol-2-yl]methyl]benzenecarboximidamide?
The InChIKey is OLUCHTLWIWOPOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O2S/c1-27-19-9-8-16(26-30(28,29)17-3-2-10-24-13-17)12-18(19)25-20(27)11-14-4-6-15(7-5-14)21(22)23/h2-10,12-13,26H,11H2,1H3,(H3,22,23).
What are the key properties of 4-[[1-methyl-5-(pyridin-3-ylsulfonylamino)benzimidazol-2-yl]methyl]benzenecarboximidamide?
4-[[1-methyl-5-(pyridin-3-ylsulfonylamino)benzimidazol-2-yl]methyl]benzenecarboximidamide has a molecular weight of 420.50 g/mol, XLogP of 2.64, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-methyl-5-(pyridin-3-ylsulfonylamino)benzimidazol-2-yl]methyl]benzenecarboximidamide is sourced from PubChem (CID 10873499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).