[2-[4-[(2-butyl-6-methylsulfonylbenzimidazol-1-yl)methyl]phenyl]phenyl] hydrogen carbonate

C26H26N2O5S — CID 67756150

IUPAC[2-[4-[(2-butyl-6-methylsulfonylbenzimidazol-1-yl)methyl]phenyl]phenyl] hydrogen carbonate
SMILESCCCCc1nc2ccc(S(C)(=O)=O)cc2n1Cc1ccc(-c2ccccc2OC(=O)O)cc1
InChIInChI=1S/C26H26N2O5S/c1-3-4-9-25-27-22-15-14-20(34(2,31)32)16-23(22)28(25)17-18-10-12-19(13-11-18)21-7-5-6-8-24(21)33-26(29)30/h5-8,10-16H,3-4,9,17H2,1-2H3,(H,29,30)
InChIKeyGBWOPJFGKWCOQV-UHFFFAOYSA-N
MW478.57 g/mol
LogP5.55
Rot. Bonds8

About [2-[4-[(2-butyl-6-methylsulfonylbenzimidazol-1-yl)methyl]phenyl]phenyl] hydrogen carbonate

[2-[4-[(2-butyl-6-methylsulfonylbenzimidazol-1-yl)methyl]phenyl]phenyl] hydrogen carbonate (PubChem CID 67756150) has the molecular formula C26H26N2O5S and a molecular weight of 478.57 g/mol. Its IUPAC name is [2-[4-[(2-butyl-6-methylsulfonylbenzimidazol-1-yl)methyl]phenyl]phenyl] hydrogen carbonate.

Molecular Properties

Compound Name[2-[4-[(2-butyl-6-methylsulfonylbenzimidazol-1-yl)methyl]phenyl]phenyl] hydrogen carbonate
PubChem CID67756150
Molecular FormulaC26H26N2O5S
Molecular Weight478.57 g/mol
Exact Mass478.16
IUPAC Name[2-[4-[(2-butyl-6-methylsulfonylbenzimidazol-1-yl)methyl]phenyl]phenyl] hydrogen carbonate
SMILESCCCCc1nc2ccc(S(C)(=O)=O)cc2n1Cc1ccc(-c2ccccc2OC(=O)O)cc1
InChIInChI=1S/C26H26N2O5S/c1-3-4-9-25-27-22-15-14-20(34(2,31)32)16-23(22)28(25)17-18-10-12-19(13-11-18)21-7-5-6-8-24(21)33-26(29)30/h5-8,10-16H,3-4,9,17H2,1-2H3,(H,29,30)
InChIKeyGBWOPJFGKWCOQV-UHFFFAOYSA-N
XLogP5.55
TPSA98.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.57
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-[4-[(2-butyl-6-methylsulfonylbenzimidazol-1-yl)methyl]phenyl]phenyl] hydrogen carbonate 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

[2-[4-[[6-[benzenesulfonyl(pentyl)amino]-2-butylbenzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate
CID 67691506
[2-[4-[[6-[benzoyl(propan-2-yl)amino]-2-butylbenzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate
CID 67692049
[2-[4-[[2-butyl-6-[methyl(propanoyl)amino]benzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate
CID 67756491
[2-[4-[(2-butyl-5-hydroxybenzimidazol-1-yl)methyl]phenyl]phenyl] hydrogen carbonate
CID 67756345
[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-6-(cyclohexanecarbonylamino)benzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate
CID 67757642
[2-[4-[[2-butyl-6-(phenylcarbamoylamino)benzimidazol-1-yl]methyl]phenyl]phenyl] N-methylsulfonylcarbamate
CID 67756255
[2-[4-[(2-butyl-7-methoxybenzimidazol-1-yl)methyl]phenyl]phenyl] hydrogen carbonate
CID 67756136
[2-[4-[[2-butyl-6-(3-oxo-4,5,6,7-tetrahydro-1H-isoindol-2-yl)benzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate
CID 67691646
[2-[4-[[2-butyl-5-[methyl(propanoyl)amino]benzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate
CID 67756446
[2-[4-[[2-butyl-6-(5,7-dioxo-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-6-yl)benzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate
CID 67756460
[2-[4-[[2-butyl-6-[dimethylcarbamoyl(pentyl)amino]benzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate;2,2,2-trifluoroacetic acid
CID 67757265

Frequently Asked Questions

What is the IUPAC name of [2-[4-[(2-butyl-6-methylsulfonylbenzimidazol-1-yl)methyl]phenyl]phenyl] hydrogen carbonate?
The IUPAC name of [2-[4-[(2-butyl-6-methylsulfonylbenzimidazol-1-yl)methyl]phenyl]phenyl] hydrogen carbonate (CID 67756150) is [2-[4-[(2-butyl-6-methylsulfonylbenzimidazol-1-yl)methyl]phenyl]phenyl] hydrogen carbonate.
What is the SMILES notation for [2-[4-[(2-butyl-6-methylsulfonylbenzimidazol-1-yl)methyl]phenyl]phenyl] hydrogen carbonate?
The canonical SMILES for [2-[4-[(2-butyl-6-methylsulfonylbenzimidazol-1-yl)methyl]phenyl]phenyl] hydrogen carbonate is CCCCc1nc2ccc(S(C)(=O)=O)cc2n1Cc1ccc(-c2ccccc2OC(=O)O)cc1.
What is the InChIKey of [2-[4-[(2-butyl-6-methylsulfonylbenzimidazol-1-yl)methyl]phenyl]phenyl] hydrogen carbonate?
The InChIKey is GBWOPJFGKWCOQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O5S/c1-3-4-9-25-27-22-15-14-20(34(2,31)32)16-23(22)28(25)17-18-10-12-19(13-11-18)21-7-5-6-8-24(21)33-26(29)30/h5-8,10-16H,3-4,9,17H2,1-2H3,(H,29,30).
What are the key properties of [2-[4-[(2-butyl-6-methylsulfonylbenzimidazol-1-yl)methyl]phenyl]phenyl] hydrogen carbonate?
[2-[4-[(2-butyl-6-methylsulfonylbenzimidazol-1-yl)methyl]phenyl]phenyl] hydrogen carbonate has a molecular weight of 478.57 g/mol, XLogP of 5.55, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[(2-butyl-6-methylsulfonylbenzimidazol-1-yl)methyl]phenyl]phenyl] hydrogen carbonate is sourced from PubChem (CID 67756150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).