[2-[4-[[6-[benzenesulfonyl(pentyl)amino]-2-butylbenzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate

C36H39N3O5S — CID 67691506

IUPAC[2-[4-[[6-[benzenesulfonyl(pentyl)amino]-2-butylbenzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate
SMILESCCCCCN(c1ccc2nc(CCCC)n(Cc3ccc(-c4ccccc4OC(=O)O)cc3)c2c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C36H39N3O5S/c1-3-5-12-24-39(45(42,43)30-13-8-7-9-14-30)29-22-23-32-33(25-29)38(35(37-32)17-6-4-2)26-27-18-20-28(21-19-27)31-15-10-11-16-34(31)44-36(40)41/h7-11,13-16,18-23,25H,3-6,12,17,24,26H2,1-2H3,(H,40,41)
InChIKeyNEPIGQHIWQXREL-UHFFFAOYSA-N
MW625.79 g/mol
LogP8.54
Rot. Bonds14

About [2-[4-[[6-[benzenesulfonyl(pentyl)amino]-2-butylbenzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate

[2-[4-[[6-[benzenesulfonyl(pentyl)amino]-2-butylbenzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate (PubChem CID 67691506) has the molecular formula C36H39N3O5S and a molecular weight of 625.79 g/mol. Its IUPAC name is [2-[4-[[6-[benzenesulfonyl(pentyl)amino]-2-butylbenzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate.

Molecular Properties

Compound Name[2-[4-[[6-[benzenesulfonyl(pentyl)amino]-2-butylbenzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate
PubChem CID67691506
Molecular FormulaC36H39N3O5S
Molecular Weight625.79 g/mol
Exact Mass625.26
IUPAC Name[2-[4-[[6-[benzenesulfonyl(pentyl)amino]-2-butylbenzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate
SMILESCCCCCN(c1ccc2nc(CCCC)n(Cc3ccc(-c4ccccc4OC(=O)O)cc3)c2c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C36H39N3O5S/c1-3-5-12-24-39(45(42,43)30-13-8-7-9-14-30)29-22-23-32-33(25-29)38(35(37-32)17-6-4-2)26-27-18-20-28(21-19-27)31-15-10-11-16-34(31)44-36(40)41/h7-11,13-16,18-23,25H,3-6,12,17,24,26H2,1-2H3,(H,40,41)
InChIKeyNEPIGQHIWQXREL-UHFFFAOYSA-N
XLogP8.54
TPSA101.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.79
LogP ≤ 58.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-[4-[[2-butyl-6-[methyl(propanoyl)amino]benzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate
CID 67756491
[2-[4-[(2-butyl-6-methylsulfonylbenzimidazol-1-yl)methyl]phenyl]phenyl] hydrogen carbonate
CID 67756150
[2-[4-[[6-[benzoyl(propan-2-yl)amino]-2-butylbenzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate
CID 67692049
[2-[4-[[2-butyl-6-[dimethylcarbamoyl(pentyl)amino]benzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate;2,2,2-trifluoroacetic acid
CID 67757265
tert-butyl 2-[4-[[2-butyl-6-[(4-methoxyphenyl)sulfonyl-pentylamino]benzimidazol-1-yl]methyl]phenyl]benzoate
CID 15661922
[2-[4-[[2-butyl-5-[methyl(propanoyl)amino]benzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate
CID 67756446
[2-[4-[[2-butyl-6-(6-oxo-1H-pyridazin-3-yl)benzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate
CID 67691526
[2-[4-[(2-butyl-5-hydroxybenzimidazol-1-yl)methyl]phenyl]phenyl] hydrogen carbonate
CID 67756345
[2-[4-[[6-[butanoyl(pentyl)amino]-2-butylbenzimidazol-1-yl]methyl]phenyl]phenyl] tert-butyl carbonate
CID 67757411
2-[4-[[2-butyl-6-[methyl-(4-methylphenyl)sulfonylamino]benzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 15661929
2-[4-[[2-butyl-6-[methylcarbamoyl(pentyl)amino]benzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 15104358
[2-[4-[[2-butyl-6-(cyclohexanecarbonylamino)benzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate
CID 67757642

Frequently Asked Questions

What is the IUPAC name of [2-[4-[[6-[benzenesulfonyl(pentyl)amino]-2-butylbenzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate?
The IUPAC name of [2-[4-[[6-[benzenesulfonyl(pentyl)amino]-2-butylbenzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate (CID 67691506) is [2-[4-[[6-[benzenesulfonyl(pentyl)amino]-2-butylbenzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate.
What is the SMILES notation for [2-[4-[[6-[benzenesulfonyl(pentyl)amino]-2-butylbenzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate?
The canonical SMILES for [2-[4-[[6-[benzenesulfonyl(pentyl)amino]-2-butylbenzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate is CCCCCN(c1ccc2nc(CCCC)n(Cc3ccc(-c4ccccc4OC(=O)O)cc3)c2c1)S(=O)(=O)c1ccccc1.
What is the InChIKey of [2-[4-[[6-[benzenesulfonyl(pentyl)amino]-2-butylbenzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate?
The InChIKey is NEPIGQHIWQXREL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39N3O5S/c1-3-5-12-24-39(45(42,43)30-13-8-7-9-14-30)29-22-23-32-33(25-29)38(35(37-32)17-6-4-2)26-27-18-20-28(21-19-27)31-15-10-11-16-34(31)44-36(40)41/h7-11,13-16,18-23,25H,3-6,12,17,24,26H2,1-2H3,(H,40,41).
What are the key properties of [2-[4-[[6-[benzenesulfonyl(pentyl)amino]-2-butylbenzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate?
[2-[4-[[6-[benzenesulfonyl(pentyl)amino]-2-butylbenzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate has a molecular weight of 625.79 g/mol, XLogP of 8.54, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[[6-[benzenesulfonyl(pentyl)amino]-2-butylbenzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate is sourced from PubChem (CID 67691506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).