1-[2-(benzenesulfonamido)ethyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine

C21H28N6O2S — CID 111351730

IUPAC1-[2-(benzenesulfonamido)ethyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
SMILESC/N=C(/NCCCn1c(C)nc2ccccc21)NCCNS(=O)(=O)c1ccccc1
InChIInChI=1S/C21H28N6O2S/c1-17-26-19-11-6-7-12-20(19)27(17)16-8-13-23-21(22-2)24-14-15-25-30(28,29)18-9-4-3-5-10-18/h3-7,9-12,25H,8,13-16H2,1-2H3,(H2,22,23,24)
InChIKeyLJMNDTNZBQFQNV-UHFFFAOYSA-N
MW428.56 g/mol
LogP1.88
Rot. Bonds9

About 1-[2-(benzenesulfonamido)ethyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine

1-[2-(benzenesulfonamido)ethyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine (PubChem CID 111351730) has the molecular formula C21H28N6O2S and a molecular weight of 428.56 g/mol. Its IUPAC name is 1-[2-(benzenesulfonamido)ethyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine.

Molecular Properties

Compound Name1-[2-(benzenesulfonamido)ethyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
PubChem CID111351730
Molecular FormulaC21H28N6O2S
Molecular Weight428.56 g/mol
Exact Mass428.20
IUPAC Name1-[2-(benzenesulfonamido)ethyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
SMILESC/N=C(/NCCCn1c(C)nc2ccccc21)NCCNS(=O)(=O)c1ccccc1
InChIInChI=1S/C21H28N6O2S/c1-17-26-19-11-6-7-12-20(19)27(17)16-8-13-23-21(22-2)24-14-15-25-30(28,29)18-9-4-3-5-10-18/h3-7,9-12,25H,8,13-16H2,1-2H3,(H2,22,23,24)
InChIKeyLJMNDTNZBQFQNV-UHFFFAOYSA-N
XLogP1.88
TPSA100.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.56
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[[N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]propyl]benzamide
CID 111353072
N-[3-[[N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]propyl]benzamide;hydroiodide
CID 111353071
1-[2-(tert-butylamino)ethyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide
CID 111766564
1-(3-benzylsulfonylpropyl)-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide
CID 111353229
N-[2-[[N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111352828
2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-prop-2-ynylguanidine;hydroiodide
CID 111351593
methyl 6-[[N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]hexanoate
CID 111352368
3-[[N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]-N-propylpropanamide
CID 111352604
N-[2-[[N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]ethyl]cyclohexanecarboxamide
CID 111351936
1-(3-imidazol-1-ylpropyl)-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
CID 111352474
1-(2-ethoxyethyl)-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide
CID 111352033
1-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide
CID 111352825

Frequently Asked Questions

What is the IUPAC name of 1-[2-(benzenesulfonamido)ethyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine?
The IUPAC name of 1-[2-(benzenesulfonamido)ethyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine (CID 111351730) is 1-[2-(benzenesulfonamido)ethyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine.
What is the SMILES notation for 1-[2-(benzenesulfonamido)ethyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine?
The canonical SMILES for 1-[2-(benzenesulfonamido)ethyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine is C/N=C(/NCCCn1c(C)nc2ccccc21)NCCNS(=O)(=O)c1ccccc1.
What is the InChIKey of 1-[2-(benzenesulfonamido)ethyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine?
The InChIKey is LJMNDTNZBQFQNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O2S/c1-17-26-19-11-6-7-12-20(19)27(17)16-8-13-23-21(22-2)24-14-15-25-30(28,29)18-9-4-3-5-10-18/h3-7,9-12,25H,8,13-16H2,1-2H3,(H2,22,23,24).
What are the key properties of 1-[2-(benzenesulfonamido)ethyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine?
1-[2-(benzenesulfonamido)ethyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine has a molecular weight of 428.56 g/mol, XLogP of 1.88, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(benzenesulfonamido)ethyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine is sourced from PubChem (CID 111351730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).