2-[2-[2-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]ethyl]-3H-benzimidazol-5-yl]benzenesulfonamide

C24H20F5N3O3S — CID 53345660

IUPAC2-[2-[2-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]ethyl]-3H-benzimidazol-5-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccccc1-c1ccc2nc(CCc3ccc(OCC(F)(F)C(F)(F)F)cc3)[nH]c2c1
InChIInChI=1S/C24H20F5N3O3S/c25-23(26,24(27,28)29)14-35-17-9-5-15(6-10-17)7-12-22-31-19-11-8-16(13-20(19)32-22)18-3-1-2-4-21(18)36(30,33)34/h1-6,8-11,13H,7,12,14H2,(H,31,32)(H2,30,33,34)
InChIKeyFQPORUABNKGWOR-UHFFFAOYSA-N
MW525.50 g/mol
LogP5.24
Rot. Bonds8

About 2-[2-[2-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]ethyl]-3H-benzimidazol-5-yl]benzenesulfonamide

2-[2-[2-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]ethyl]-3H-benzimidazol-5-yl]benzenesulfonamide (PubChem CID 53345660) has the molecular formula C24H20F5N3O3S and a molecular weight of 525.50 g/mol. Its IUPAC name is 2-[2-[2-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]ethyl]-3H-benzimidazol-5-yl]benzenesulfonamide.

Molecular Properties

Compound Name2-[2-[2-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]ethyl]-3H-benzimidazol-5-yl]benzenesulfonamide
PubChem CID53345660
Molecular FormulaC24H20F5N3O3S
Molecular Weight525.50 g/mol
Exact Mass525.11
IUPAC Name2-[2-[2-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]ethyl]-3H-benzimidazol-5-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccccc1-c1ccc2nc(CCc3ccc(OCC(F)(F)C(F)(F)F)cc3)[nH]c2c1
InChIInChI=1S/C24H20F5N3O3S/c25-23(26,24(27,28)29)14-35-17-9-5-15(6-10-17)7-12-22-31-19-11-8-16(13-20(19)32-22)18-3-1-2-4-21(18)36(30,33)34/h1-6,8-11,13H,7,12,14H2,(H,31,32)(H2,30,33,34)
InChIKeyFQPORUABNKGWOR-UHFFFAOYSA-N
XLogP5.24
TPSA98.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.50
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]ethyl]-3H-benzimidazol-5-yl]benzenesulfonamide?
The IUPAC name of 2-[2-[2-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]ethyl]-3H-benzimidazol-5-yl]benzenesulfonamide (CID 53345660) is 2-[2-[2-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]ethyl]-3H-benzimidazol-5-yl]benzenesulfonamide.
What is the SMILES notation for 2-[2-[2-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]ethyl]-3H-benzimidazol-5-yl]benzenesulfonamide?
The canonical SMILES for 2-[2-[2-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]ethyl]-3H-benzimidazol-5-yl]benzenesulfonamide is NS(=O)(=O)c1ccccc1-c1ccc2nc(CCc3ccc(OCC(F)(F)C(F)(F)F)cc3)[nH]c2c1.
What is the InChIKey of 2-[2-[2-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]ethyl]-3H-benzimidazol-5-yl]benzenesulfonamide?
The InChIKey is FQPORUABNKGWOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F5N3O3S/c25-23(26,24(27,28)29)14-35-17-9-5-15(6-10-17)7-12-22-31-19-11-8-16(13-20(19)32-22)18-3-1-2-4-21(18)36(30,33)34/h1-6,8-11,13H,7,12,14H2,(H,31,32)(H2,30,33,34).
What are the key properties of 2-[2-[2-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]ethyl]-3H-benzimidazol-5-yl]benzenesulfonamide?
2-[2-[2-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]ethyl]-3H-benzimidazol-5-yl]benzenesulfonamide has a molecular weight of 525.50 g/mol, XLogP of 5.24, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]ethyl]-3H-benzimidazol-5-yl]benzenesulfonamide is sourced from PubChem (CID 53345660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).