methyl 2-[4-[[4-methyl-6-[methyl-(N'-sulfamoylcarbamimidoyl)amino]-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate

C28H32N6O4S — CID 67732941

IUPACmethyl 2-[4-[[4-methyl-6-[methyl-(N'-sulfamoylcarbamimidoyl)amino]-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate
SMILESCCCc1nc2c(C)cc(N(C)C(N)=NS(N)(=O)=O)cc2n1Cc1ccc(-c2ccccc2C(=O)OC)cc1
InChIInChI=1S/C28H32N6O4S/c1-5-8-25-31-26-18(2)15-21(33(3)28(29)32-39(30,36)37)16-24(26)34(25)17-19-11-13-20(14-12-19)22-9-6-7-10-23(22)27(35)38-4/h6-7,9-16H,5,8,17H2,1-4H3,(H2,29,32)(H2,30,36,37)
InChIKeyVIGPEZITBYEIDR-UHFFFAOYSA-N
MW548.67 g/mol
LogP3.75
Rot. Bonds8

About methyl 2-[4-[[4-methyl-6-[methyl-(N'-sulfamoylcarbamimidoyl)amino]-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate

methyl 2-[4-[[4-methyl-6-[methyl-(N'-sulfamoylcarbamimidoyl)amino]-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate (PubChem CID 67732941) has the molecular formula C28H32N6O4S and a molecular weight of 548.67 g/mol. Its IUPAC name is methyl 2-[4-[[4-methyl-6-[methyl-(N'-sulfamoylcarbamimidoyl)amino]-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[4-[[4-methyl-6-[methyl-(N'-sulfamoylcarbamimidoyl)amino]-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate
PubChem CID67732941
Molecular FormulaC28H32N6O4S
Molecular Weight548.67 g/mol
Exact Mass548.22
IUPAC Namemethyl 2-[4-[[4-methyl-6-[methyl-(N'-sulfamoylcarbamimidoyl)amino]-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate
SMILESCCCc1nc2c(C)cc(N(C)C(N)=NS(N)(=O)=O)cc2n1Cc1ccc(-c2ccccc2C(=O)OC)cc1
InChIInChI=1S/C28H32N6O4S/c1-5-8-25-31-26-18(2)15-21(33(3)28(29)32-39(30,36)37)16-24(26)34(25)17-19-11-13-20(14-12-19)22-9-6-7-10-23(22)27(35)38-4/h6-7,9-16H,5,8,17H2,1-4H3,(H2,29,32)(H2,30,36,37)
InChIKeyVIGPEZITBYEIDR-UHFFFAOYSA-N
XLogP3.75
TPSA145.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.67
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-[4-[[4-methyl-6-[methyl-(N'-sulfamoylcarbamimidoyl)amino]-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate with MolForge

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Related Compounds

2-[4-[[4-methyl-6-[methyl-(N'-sulfamoylcarbamimidoyl)amino]-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 67732893
2-[4-[[6-[carbamoyl(pentyl)amino]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 70051522
2-[4-[[6-[(2-amino-2-oxoethyl)-pentylamino]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 70050532
2-[4-[(6-carbonochloridoyl-4-methyl-2-propylbenzimidazol-1-yl)methyl]phenyl]benzoic acid
CID 19964443
tert-butyl 2-[4-[[6-(1,3-dioxoisoindol-2-yl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate
CID 67732890
7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide
CID 68722341
methyl 2-[4-[(6-chloro-7-methyl-2-propylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]benzoate
CID 21464282
N-[3-[[4-(2-cyanophenyl)phenyl]methyl]-7-methyl-2-propylbenzimidazol-5-yl]-N-methylbenzenesulfonamide
CID 57157802
[2-[4-[(6-amino-4-methyl-2-propylbenzimidazol-1-yl)methyl]phenyl]phenyl] methyl carbonate
CID 67845208
7-methyl-N-phenyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-ylcarbamoyl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide
CID 127028930
tert-butyl 2-[4-[[4-methyl-6-(5-methyl-4-propan-2-yl-1H-imidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate
CID 67708421
tert-butyl 2-[4-[[4-methyl-2-propyl-6-[1-(2,2,2-trifluoroethyl)imidazol-4-yl]benzimidazol-1-yl]methyl]phenyl]benzoate
CID 67708427

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[4-methyl-6-[methyl-(N'-sulfamoylcarbamimidoyl)amino]-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate?
The IUPAC name of methyl 2-[4-[[4-methyl-6-[methyl-(N'-sulfamoylcarbamimidoyl)amino]-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate (CID 67732941) is methyl 2-[4-[[4-methyl-6-[methyl-(N'-sulfamoylcarbamimidoyl)amino]-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate.
What is the SMILES notation for methyl 2-[4-[[4-methyl-6-[methyl-(N'-sulfamoylcarbamimidoyl)amino]-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate?
The canonical SMILES for methyl 2-[4-[[4-methyl-6-[methyl-(N'-sulfamoylcarbamimidoyl)amino]-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate is CCCc1nc2c(C)cc(N(C)C(N)=NS(N)(=O)=O)cc2n1Cc1ccc(-c2ccccc2C(=O)OC)cc1.
What is the InChIKey of methyl 2-[4-[[4-methyl-6-[methyl-(N'-sulfamoylcarbamimidoyl)amino]-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate?
The InChIKey is VIGPEZITBYEIDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O4S/c1-5-8-25-31-26-18(2)15-21(33(3)28(29)32-39(30,36)37)16-24(26)34(25)17-19-11-13-20(14-12-19)22-9-6-7-10-23(22)27(35)38-4/h6-7,9-16H,5,8,17H2,1-4H3,(H2,29,32)(H2,30,36,37).
What are the key properties of methyl 2-[4-[[4-methyl-6-[methyl-(N'-sulfamoylcarbamimidoyl)amino]-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate?
methyl 2-[4-[[4-methyl-6-[methyl-(N'-sulfamoylcarbamimidoyl)amino]-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate has a molecular weight of 548.67 g/mol, XLogP of 3.75, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[4-methyl-6-[methyl-(N'-sulfamoylcarbamimidoyl)amino]-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate is sourced from PubChem (CID 67732941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).