2-[5-[2-(4-chlorophenoxy)ethyl-(4-fluorophenyl)sulfonylamino]-2-propylbenzimidazol-1-yl]acetic acid

C26H25ClFN3O5S — CID 11720896

IUPAC2-[5-[2-(4-chlorophenoxy)ethyl-(4-fluorophenyl)sulfonylamino]-2-propylbenzimidazol-1-yl]acetic acid
SMILESCCCc1nc2cc(N(CCOc3ccc(Cl)cc3)S(=O)(=O)c3ccc(F)cc3)ccc2n1CC(=O)O
InChIInChI=1S/C26H25ClFN3O5S/c1-2-3-25-29-23-16-20(8-13-24(23)30(25)17-26(32)33)31(14-15-36-21-9-4-18(27)5-10-21)37(34,35)22-11-6-19(28)7-12-22/h4-13,16H,2-3,14-15,17H2,1H3,(H,32,33)
InChIKeySVLSQYKVUKEPOO-UHFFFAOYSA-N
MW546.02 g/mol
LogP5.14
Rot. Bonds11

About 2-[5-[2-(4-chlorophenoxy)ethyl-(4-fluorophenyl)sulfonylamino]-2-propylbenzimidazol-1-yl]acetic acid

2-[5-[2-(4-chlorophenoxy)ethyl-(4-fluorophenyl)sulfonylamino]-2-propylbenzimidazol-1-yl]acetic acid (PubChem CID 11720896) has the molecular formula C26H25ClFN3O5S and a molecular weight of 546.02 g/mol. Its IUPAC name is 2-[5-[2-(4-chlorophenoxy)ethyl-(4-fluorophenyl)sulfonylamino]-2-propylbenzimidazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[2-(4-chlorophenoxy)ethyl-(4-fluorophenyl)sulfonylamino]-2-propylbenzimidazol-1-yl]acetic acid
PubChem CID11720896
Molecular FormulaC26H25ClFN3O5S
Molecular Weight546.02 g/mol
Exact Mass545.12
IUPAC Name2-[5-[2-(4-chlorophenoxy)ethyl-(4-fluorophenyl)sulfonylamino]-2-propylbenzimidazol-1-yl]acetic acid
SMILESCCCc1nc2cc(N(CCOc3ccc(Cl)cc3)S(=O)(=O)c3ccc(F)cc3)ccc2n1CC(=O)O
InChIInChI=1S/C26H25ClFN3O5S/c1-2-3-25-29-23-16-20(8-13-24(23)30(25)17-26(32)33)31(14-15-36-21-9-4-18(27)5-10-21)37(34,35)22-11-6-19(28)7-12-22/h4-13,16H,2-3,14-15,17H2,1H3,(H,32,33)
InChIKeySVLSQYKVUKEPOO-UHFFFAOYSA-N
XLogP5.14
TPSA101.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.02
LogP ≤ 55.14
H-Bond Donors ≤ 51
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-propylbenzimidazol-1-yl]acetic acid?
The IUPAC name of 2-[5-[2-(4-chlorophenoxy)ethyl-(4-fluorophenyl)sulfonylamino]-2-propylbenzimidazol-1-yl]acetic acid (CID 11720896) is 2-[5-[2-(4-chlorophenoxy)ethyl-(4-fluorophenyl)sulfonylamino]-2-propylbenzimidazol-1-yl]acetic acid.
What is the SMILES notation for 2-[5-[2-(4-chlorophenoxy)ethyl-(4-fluorophenyl)sulfonylamino]-2-propylbenzimidazol-1-yl]acetic acid?
The canonical SMILES for 2-[5-[2-(4-chlorophenoxy)ethyl-(4-fluorophenyl)sulfonylamino]-2-propylbenzimidazol-1-yl]acetic acid is CCCc1nc2cc(N(CCOc3ccc(Cl)cc3)S(=O)(=O)c3ccc(F)cc3)ccc2n1CC(=O)O.
What is the InChIKey of 2-[5-[2-(4-chlorophenoxy)ethyl-(4-fluorophenyl)sulfonylamino]-2-propylbenzimidazol-1-yl]acetic acid?
The InChIKey is SVLSQYKVUKEPOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClFN3O5S/c1-2-3-25-29-23-16-20(8-13-24(23)30(25)17-26(32)33)31(14-15-36-21-9-4-18(27)5-10-21)37(34,35)22-11-6-19(28)7-12-22/h4-13,16H,2-3,14-15,17H2,1H3,(H,32,33).
What are the key properties of 2-[5-[2-(4-chlorophenoxy)ethyl-(4-fluorophenyl)sulfonylamino]-2-propylbenzimidazol-1-yl]acetic acid?
2-[5-[2-(4-chlorophenoxy)ethyl-(4-fluorophenyl)sulfonylamino]-2-propylbenzimidazol-1-yl]acetic acid has a molecular weight of 546.02 g/mol, XLogP of 5.14, 11 rotatable bonds, 1 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-propylbenzimidazol-1-yl]acetic acid is sourced from PubChem (CID 11720896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).