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

C25H20F5N3O3S — CID 59008121

IUPAC2-[2-[2-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]cyclopropyl]-3H-benzimidazol-5-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccccc1-c1ccc2nc(C3CC3c3ccc(OCC(F)(F)C(F)(F)F)cc3)[nH]c2c1
InChIInChI=1S/C25H20F5N3O3S/c26-24(27,25(28,29)30)13-36-16-8-5-14(6-9-16)18-12-19(18)23-32-20-10-7-15(11-21(20)33-23)17-3-1-2-4-22(17)37(31,34)35/h1-11,18-19H,12-13H2,(H,32,33)(H2,31,34,35)
InChIKeyFAZOEZNUKOGCAX-UHFFFAOYSA-N
MW537.51 g/mol
LogP5.72
Rot. Bonds7

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

2-[2-[2-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]cyclopropyl]-3H-benzimidazol-5-yl]benzenesulfonamide (PubChem CID 59008121) has the molecular formula C25H20F5N3O3S and a molecular weight of 537.51 g/mol. Its IUPAC name is 2-[2-[2-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]cyclopropyl]-3H-benzimidazol-5-yl]benzenesulfonamide.

Molecular Properties

Compound Name2-[2-[2-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]cyclopropyl]-3H-benzimidazol-5-yl]benzenesulfonamide
PubChem CID59008121
Molecular FormulaC25H20F5N3O3S
Molecular Weight537.51 g/mol
Exact Mass537.11
IUPAC Name2-[2-[2-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]cyclopropyl]-3H-benzimidazol-5-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccccc1-c1ccc2nc(C3CC3c3ccc(OCC(F)(F)C(F)(F)F)cc3)[nH]c2c1
InChIInChI=1S/C25H20F5N3O3S/c26-24(27,25(28,29)30)13-36-16-8-5-14(6-9-16)18-12-19(18)23-32-20-10-7-15(11-21(20)33-23)17-3-1-2-4-22(17)37(31,34)35/h1-11,18-19H,12-13H2,(H,32,33)(H2,31,34,35)
InChIKeyFAZOEZNUKOGCAX-UHFFFAOYSA-N
XLogP5.72
TPSA98.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.51
LogP ≤ 55.72
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]cyclopropyl]-3H-benzimidazol-5-yl]benzenesulfonamide?
The IUPAC name of 2-[2-[2-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]cyclopropyl]-3H-benzimidazol-5-yl]benzenesulfonamide (CID 59008121) is 2-[2-[2-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]cyclopropyl]-3H-benzimidazol-5-yl]benzenesulfonamide.
What is the SMILES notation for 2-[2-[2-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]cyclopropyl]-3H-benzimidazol-5-yl]benzenesulfonamide?
The canonical SMILES for 2-[2-[2-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]cyclopropyl]-3H-benzimidazol-5-yl]benzenesulfonamide is NS(=O)(=O)c1ccccc1-c1ccc2nc(C3CC3c3ccc(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]cyclopropyl]-3H-benzimidazol-5-yl]benzenesulfonamide?
The InChIKey is FAZOEZNUKOGCAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F5N3O3S/c26-24(27,25(28,29)30)13-36-16-8-5-14(6-9-16)18-12-19(18)23-32-20-10-7-15(11-21(20)33-23)17-3-1-2-4-22(17)37(31,34)35/h1-11,18-19H,12-13H2,(H,32,33)(H2,31,34,35).
What are the key properties of 2-[2-[2-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]cyclopropyl]-3H-benzimidazol-5-yl]benzenesulfonamide?
2-[2-[2-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]cyclopropyl]-3H-benzimidazol-5-yl]benzenesulfonamide has a molecular weight of 537.51 g/mol, XLogP of 5.72, 7 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]cyclopropyl]-3H-benzimidazol-5-yl]benzenesulfonamide is sourced from PubChem (CID 59008121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).