propan-2-yl 6-[6-[(3-methylphenyl)sulfonylamino]-2,3-diphenylbenzimidazol-5-yl]oxyhexanoate

C35H37N3O5S — CID 10121697

IUPACpropan-2-yl 6-[6-[(3-methylphenyl)sulfonylamino]-2,3-diphenylbenzimidazol-5-yl]oxyhexanoate
SMILESCc1cccc(S(=O)(=O)Nc2cc3nc(-c4ccccc4)n(-c4ccccc4)c3cc2OCCCCCC(=O)OC(C)C)c1
InChIInChI=1S/C35H37N3O5S/c1-25(2)43-34(39)20-11-6-12-21-42-33-24-32-30(23-31(33)37-44(40,41)29-19-13-14-26(3)22-29)36-35(27-15-7-4-8-16-27)38(32)28-17-9-5-10-18-28/h4-5,7-10,13-19,22-25,37H,6,11-12,20-21H2,1-3H3
InChIKeyZRFMFJADYWIXDD-UHFFFAOYSA-N
MW611.76 g/mol
LogP7.69
Rot. Bonds13

About propan-2-yl 6-[6-[(3-methylphenyl)sulfonylamino]-2,3-diphenylbenzimidazol-5-yl]oxyhexanoate

propan-2-yl 6-[6-[(3-methylphenyl)sulfonylamino]-2,3-diphenylbenzimidazol-5-yl]oxyhexanoate (PubChem CID 10121697) has the molecular formula C35H37N3O5S and a molecular weight of 611.76 g/mol. Its IUPAC name is propan-2-yl 6-[6-[(3-methylphenyl)sulfonylamino]-2,3-diphenylbenzimidazol-5-yl]oxyhexanoate.

Molecular Properties

Compound Namepropan-2-yl 6-[6-[(3-methylphenyl)sulfonylamino]-2,3-diphenylbenzimidazol-5-yl]oxyhexanoate
PubChem CID10121697
Molecular FormulaC35H37N3O5S
Molecular Weight611.76 g/mol
Exact Mass611.25
IUPAC Namepropan-2-yl 6-[6-[(3-methylphenyl)sulfonylamino]-2,3-diphenylbenzimidazol-5-yl]oxyhexanoate
SMILESCc1cccc(S(=O)(=O)Nc2cc3nc(-c4ccccc4)n(-c4ccccc4)c3cc2OCCCCCC(=O)OC(C)C)c1
InChIInChI=1S/C35H37N3O5S/c1-25(2)43-34(39)20-11-6-12-21-42-33-24-32-30(23-31(33)37-44(40,41)29-19-13-14-26(3)22-29)36-35(27-15-7-4-8-16-27)38(32)28-17-9-5-10-18-28/h4-5,7-10,13-19,22-25,37H,6,11-12,20-21H2,1-3H3
InChIKeyZRFMFJADYWIXDD-UHFFFAOYSA-N
XLogP7.69
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.76
LogP ≤ 57.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze propan-2-yl 6-[6-[(3-methylphenyl)sulfonylamino]-2,3-diphenylbenzimidazol-5-yl]oxyhexanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 6-[6-[(3-methylphenyl)sulfonylamino]-2,3-diphenylbenzimidazol-5-yl]oxyhexanoate?
The IUPAC name of propan-2-yl 6-[6-[(3-methylphenyl)sulfonylamino]-2,3-diphenylbenzimidazol-5-yl]oxyhexanoate (CID 10121697) is propan-2-yl 6-[6-[(3-methylphenyl)sulfonylamino]-2,3-diphenylbenzimidazol-5-yl]oxyhexanoate.
What is the SMILES notation for propan-2-yl 6-[6-[(3-methylphenyl)sulfonylamino]-2,3-diphenylbenzimidazol-5-yl]oxyhexanoate?
The canonical SMILES for propan-2-yl 6-[6-[(3-methylphenyl)sulfonylamino]-2,3-diphenylbenzimidazol-5-yl]oxyhexanoate is Cc1cccc(S(=O)(=O)Nc2cc3nc(-c4ccccc4)n(-c4ccccc4)c3cc2OCCCCCC(=O)OC(C)C)c1.
What is the InChIKey of propan-2-yl 6-[6-[(3-methylphenyl)sulfonylamino]-2,3-diphenylbenzimidazol-5-yl]oxyhexanoate?
The InChIKey is ZRFMFJADYWIXDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37N3O5S/c1-25(2)43-34(39)20-11-6-12-21-42-33-24-32-30(23-31(33)37-44(40,41)29-19-13-14-26(3)22-29)36-35(27-15-7-4-8-16-27)38(32)28-17-9-5-10-18-28/h4-5,7-10,13-19,22-25,37H,6,11-12,20-21H2,1-3H3.
What are the key properties of propan-2-yl 6-[6-[(3-methylphenyl)sulfonylamino]-2,3-diphenylbenzimidazol-5-yl]oxyhexanoate?
propan-2-yl 6-[6-[(3-methylphenyl)sulfonylamino]-2,3-diphenylbenzimidazol-5-yl]oxyhexanoate has a molecular weight of 611.76 g/mol, XLogP of 7.69, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 6-[6-[(3-methylphenyl)sulfonylamino]-2,3-diphenylbenzimidazol-5-yl]oxyhexanoate is sourced from PubChem (CID 10121697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).