2-[5-[2-(4-chlorophenoxy)ethyl-(4-fluorophenyl)sulfonylamino]-2-propyl-1,3-dihydrobenzimidazol-2-yl]acetic acid

C26H27ClFN3O5S — CID 68806217

IUPAC2-[5-[2-(4-chlorophenoxy)ethyl-(4-fluorophenyl)sulfonylamino]-2-propyl-1,3-dihydrobenzimidazol-2-yl]acetic acid
SMILESCCCC1(CC(=O)O)Nc2ccc(N(CCOc3ccc(Cl)cc3)S(=O)(=O)c3ccc(F)cc3)cc2N1
InChIInChI=1S/C26H27ClFN3O5S/c1-2-13-26(17-25(32)33)29-23-12-7-20(16-24(23)30-26)31(14-15-36-21-8-3-18(27)4-9-21)37(34,35)22-10-5-19(28)6-11-22/h3-12,16,29-30H,2,13-15,17H2,1H3,(H,32,33)
InChIKeyWJEWYSCMRPPVFZ-UHFFFAOYSA-N
MW548.04 g/mol
LogP5.56
Rot. Bonds11

About 2-[5-[2-(4-chlorophenoxy)ethyl-(4-fluorophenyl)sulfonylamino]-2-propyl-1,3-dihydrobenzimidazol-2-yl]acetic acid

2-[5-[2-(4-chlorophenoxy)ethyl-(4-fluorophenyl)sulfonylamino]-2-propyl-1,3-dihydrobenzimidazol-2-yl]acetic acid (PubChem CID 68806217) has the molecular formula C26H27ClFN3O5S and a molecular weight of 548.04 g/mol. Its IUPAC name is 2-[5-[2-(4-chlorophenoxy)ethyl-(4-fluorophenyl)sulfonylamino]-2-propyl-1,3-dihydrobenzimidazol-2-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[2-(4-chlorophenoxy)ethyl-(4-fluorophenyl)sulfonylamino]-2-propyl-1,3-dihydrobenzimidazol-2-yl]acetic acid
PubChem CID68806217
Molecular FormulaC26H27ClFN3O5S
Molecular Weight548.04 g/mol
Exact Mass547.13
IUPAC Name2-[5-[2-(4-chlorophenoxy)ethyl-(4-fluorophenyl)sulfonylamino]-2-propyl-1,3-dihydrobenzimidazol-2-yl]acetic acid
SMILESCCCC1(CC(=O)O)Nc2ccc(N(CCOc3ccc(Cl)cc3)S(=O)(=O)c3ccc(F)cc3)cc2N1
InChIInChI=1S/C26H27ClFN3O5S/c1-2-13-26(17-25(32)33)29-23-12-7-20(16-24(23)30-26)31(14-15-36-21-8-3-18(27)4-9-21)37(34,35)22-10-5-19(28)6-11-22/h3-12,16,29-30H,2,13-15,17H2,1H3,(H,32,33)
InChIKeyWJEWYSCMRPPVFZ-UHFFFAOYSA-N
XLogP5.56
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.04
LogP ≤ 55.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-(4-chlorophenoxy)ethyl-(4-fluorophenyl)sulfonylamino]-2-propyl-1,3-dihydrobenzimidazol-2-yl]acetic acid?
The IUPAC name of 2-[5-[2-(4-chlorophenoxy)ethyl-(4-fluorophenyl)sulfonylamino]-2-propyl-1,3-dihydrobenzimidazol-2-yl]acetic acid (CID 68806217) is 2-[5-[2-(4-chlorophenoxy)ethyl-(4-fluorophenyl)sulfonylamino]-2-propyl-1,3-dihydrobenzimidazol-2-yl]acetic acid.
What is the SMILES notation for 2-[5-[2-(4-chlorophenoxy)ethyl-(4-fluorophenyl)sulfonylamino]-2-propyl-1,3-dihydrobenzimidazol-2-yl]acetic acid?
The canonical SMILES for 2-[5-[2-(4-chlorophenoxy)ethyl-(4-fluorophenyl)sulfonylamino]-2-propyl-1,3-dihydrobenzimidazol-2-yl]acetic acid is CCCC1(CC(=O)O)Nc2ccc(N(CCOc3ccc(Cl)cc3)S(=O)(=O)c3ccc(F)cc3)cc2N1.
What is the InChIKey of 2-[5-[2-(4-chlorophenoxy)ethyl-(4-fluorophenyl)sulfonylamino]-2-propyl-1,3-dihydrobenzimidazol-2-yl]acetic acid?
The InChIKey is WJEWYSCMRPPVFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClFN3O5S/c1-2-13-26(17-25(32)33)29-23-12-7-20(16-24(23)30-26)31(14-15-36-21-8-3-18(27)4-9-21)37(34,35)22-10-5-19(28)6-11-22/h3-12,16,29-30H,2,13-15,17H2,1H3,(H,32,33).
What are the key properties of 2-[5-[2-(4-chlorophenoxy)ethyl-(4-fluorophenyl)sulfonylamino]-2-propyl-1,3-dihydrobenzimidazol-2-yl]acetic acid?
2-[5-[2-(4-chlorophenoxy)ethyl-(4-fluorophenyl)sulfonylamino]-2-propyl-1,3-dihydrobenzimidazol-2-yl]acetic acid has a molecular weight of 548.04 g/mol, XLogP of 5.56, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-(4-chlorophenoxy)ethyl-(4-fluorophenyl)sulfonylamino]-2-propyl-1,3-dihydrobenzimidazol-2-yl]acetic acid is sourced from PubChem (CID 68806217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).