ethyl 2-[6-(benzenesulfonamido)-2-[(4-carbamimidoylphenyl)methyl]benzimidazol-1-yl]acetate

C25H25N5O4S — CID 23302430

IUPACethyl 2-[6-(benzenesulfonamido)-2-[(4-carbamimidoylphenyl)methyl]benzimidazol-1-yl]acetate
SMILES[H]/N=C(\N)c1ccc(Cc2nc3ccc(NS(=O)(=O)c4ccccc4)cc3n2CC(=O)OCC)cc1
InChIInChI=1S/C25H25N5O4S/c1-2-34-24(31)16-30-22-15-19(29-35(32,33)20-6-4-3-5-7-20)12-13-21(22)28-23(30)14-17-8-10-18(11-9-17)25(26)27/h3-13,15,29H,2,14,16H2,1H3,(H3,26,27)
InChIKeyNWGYZBWNTYOQPS-UHFFFAOYSA-N
MW491.57 g/mol
LogP3.28
Rot. Bonds9

About ethyl 2-[6-(benzenesulfonamido)-2-[(4-carbamimidoylphenyl)methyl]benzimidazol-1-yl]acetate

ethyl 2-[6-(benzenesulfonamido)-2-[(4-carbamimidoylphenyl)methyl]benzimidazol-1-yl]acetate (PubChem CID 23302430) has the molecular formula C25H25N5O4S and a molecular weight of 491.57 g/mol. Its IUPAC name is ethyl 2-[6-(benzenesulfonamido)-2-[(4-carbamimidoylphenyl)methyl]benzimidazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-(benzenesulfonamido)-2-[(4-carbamimidoylphenyl)methyl]benzimidazol-1-yl]acetate
PubChem CID23302430
Molecular FormulaC25H25N5O4S
Molecular Weight491.57 g/mol
Exact Mass491.16
IUPAC Nameethyl 2-[6-(benzenesulfonamido)-2-[(4-carbamimidoylphenyl)methyl]benzimidazol-1-yl]acetate
SMILES[H]/N=C(\N)c1ccc(Cc2nc3ccc(NS(=O)(=O)c4ccccc4)cc3n2CC(=O)OCC)cc1
InChIInChI=1S/C25H25N5O4S/c1-2-34-24(31)16-30-22-15-19(29-35(32,33)20-6-4-3-5-7-20)12-13-21(22)28-23(30)14-17-8-10-18(11-9-17)25(26)27/h3-13,15,29H,2,14,16H2,1H3,(H3,26,27)
InChIKeyNWGYZBWNTYOQPS-UHFFFAOYSA-N
XLogP3.28
TPSA140.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.57
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 2-[6-(benzenesulfonamido)-2-[(4-carbamimidoylphenyl)methyl]benzimidazol-1-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[6-(benzenesulfonamido)-2-[(4-carbamimidoylphenyl)methyl]benzimidazol-1-yl]acetate;hydrochloride
CID 23302429
ethyl 2-[5-[benzenesulfonyl-(2-ethoxy-2-oxoethyl)amino]-2-[(4-carbamimidoylphenyl)methyl]benzimidazol-1-yl]acetate;hydrochloride
CID 23302431
ethyl 2-[5-[benzenesulfonyl-[2-(dimethylamino)ethyl]amino]-2-[(4-carbamimidoylphenyl)methyl]benzimidazol-1-yl]acetate;dihydrochloride
CID 23302859
4-[[7-(benzenesulfonamido)-4-methyl-3-oxoquinoxalin-2-yl]methyl]benzenecarboximidamide;hydrochloride
CID 21250266
4-[[1-methyl-5-(naphthalen-2-ylsulfonylamino)benzimidazol-2-yl]methyl]benzenecarboximidamide
CID 11113432
4-[[1-methyl-5-(pyridin-3-ylsulfonylamino)benzimidazol-2-yl]methyl]benzenecarboximidamide
CID 10873499
ethyl 2-[6-[benzenesulfonyl-[2-(dimethylamino)ethyl]amino]-2-[(4-carbamimidoylphenoxy)methyl]benzimidazol-1-yl]acetate
CID 23296586
ethyl 2-[2-[(4-carbamimidoylphenoxy)methyl]-5-(quinolin-8-ylsulfonylamino)benzimidazol-1-yl]acetate
CID 23296501
2-[[2-[2-[(4-carbamimidoylphenyl)methyl]-5-[[2-[2-(diethylamino)ethyl]phenyl]sulfonylamino]benzimidazol-1-yl]acetyl]amino]acetic acid
CID 70255548
ethyl 4-amino-3-[5-[benzenesulfonyl-[2-(diethylamino)ethyl]amino]-2-[(4-carbamimidoylphenyl)methyl]benzimidazol-1-yl]-4-oxobutanoate;dihydrochloride
CID 139905745
ethyl 2-[4-(benzenesulfonamido)phenyl]acetate
CID 23333624
ethyl 2-[[2-[4-[benzenesulfonyl-[[(2S)-1-methylpiperidin-2-yl]methyl]amino]-2-[(4-carbamimidoylphenyl)methyl]benzimidazol-1-yl]acetyl]amino]acetate;dihydrochloride
CID 70259392

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-(benzenesulfonamido)-2-[(4-carbamimidoylphenyl)methyl]benzimidazol-1-yl]acetate?
The IUPAC name of ethyl 2-[6-(benzenesulfonamido)-2-[(4-carbamimidoylphenyl)methyl]benzimidazol-1-yl]acetate (CID 23302430) is ethyl 2-[6-(benzenesulfonamido)-2-[(4-carbamimidoylphenyl)methyl]benzimidazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[6-(benzenesulfonamido)-2-[(4-carbamimidoylphenyl)methyl]benzimidazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[6-(benzenesulfonamido)-2-[(4-carbamimidoylphenyl)methyl]benzimidazol-1-yl]acetate is [H]/N=C(\N)c1ccc(Cc2nc3ccc(NS(=O)(=O)c4ccccc4)cc3n2CC(=O)OCC)cc1.
What is the InChIKey of ethyl 2-[6-(benzenesulfonamido)-2-[(4-carbamimidoylphenyl)methyl]benzimidazol-1-yl]acetate?
The InChIKey is NWGYZBWNTYOQPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O4S/c1-2-34-24(31)16-30-22-15-19(29-35(32,33)20-6-4-3-5-7-20)12-13-21(22)28-23(30)14-17-8-10-18(11-9-17)25(26)27/h3-13,15,29H,2,14,16H2,1H3,(H3,26,27).
What are the key properties of ethyl 2-[6-(benzenesulfonamido)-2-[(4-carbamimidoylphenyl)methyl]benzimidazol-1-yl]acetate?
ethyl 2-[6-(benzenesulfonamido)-2-[(4-carbamimidoylphenyl)methyl]benzimidazol-1-yl]acetate has a molecular weight of 491.57 g/mol, XLogP of 3.28, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-(benzenesulfonamido)-2-[(4-carbamimidoylphenyl)methyl]benzimidazol-1-yl]acetate is sourced from PubChem (CID 23302430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).