N-[2-[2-[(E)-2-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide

C25H20F5N3O3S — CID 24758121

IUPACN-[2-[2-[(E)-2-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccccc1-c1ccc2nc(/C=C/c3ccc(OCC(F)(F)C(F)(F)F)cc3)[nH]c2c1
InChIInChI=1S/C25H20F5N3O3S/c1-37(34,35)33-20-5-3-2-4-19(20)17-9-12-21-22(14-17)32-23(31-21)13-8-16-6-10-18(11-7-16)36-15-24(26,27)25(28,29)30/h2-14,33H,15H2,1H3,(H,31,32)/b13-8+
InChIKeyXVFCGAOAQYWTAG-MDWZMJQESA-N
MW537.51 g/mol
LogP6.35
Rot. Bonds8

About N-[2-[2-[(E)-2-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide

N-[2-[2-[(E)-2-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide (PubChem CID 24758121) has the molecular formula C25H20F5N3O3S and a molecular weight of 537.51 g/mol. Its IUPAC name is N-[2-[2-[(E)-2-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[2-[(E)-2-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide
PubChem CID24758121
Molecular FormulaC25H20F5N3O3S
Molecular Weight537.51 g/mol
Exact Mass537.11
IUPAC NameN-[2-[2-[(E)-2-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccccc1-c1ccc2nc(/C=C/c3ccc(OCC(F)(F)C(F)(F)F)cc3)[nH]c2c1
InChIInChI=1S/C25H20F5N3O3S/c1-37(34,35)33-20-5-3-2-4-19(20)17-9-12-21-22(14-17)32-23(31-21)13-8-16-6-10-18(11-7-16)36-15-24(26,27)25(28,29)30/h2-14,33H,15H2,1H3,(H,31,32)/b13-8+
InChIKeyXVFCGAOAQYWTAG-MDWZMJQESA-N
XLogP6.35
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.51
LogP ≤ 56.35
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 N-[2-[2-[(E)-2-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[2-[2-[(E)-2-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide (CID 24758121) is N-[2-[2-[(E)-2-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[2-[2-[(E)-2-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[2-[2-[(E)-2-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1ccccc1-c1ccc2nc(/C=C/c3ccc(OCC(F)(F)C(F)(F)F)cc3)[nH]c2c1.
What is the InChIKey of N-[2-[2-[(E)-2-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide?
The InChIKey is XVFCGAOAQYWTAG-MDWZMJQESA-N. The full InChI is InChI=1S/C25H20F5N3O3S/c1-37(34,35)33-20-5-3-2-4-19(20)17-9-12-21-22(14-17)32-23(31-21)13-8-16-6-10-18(11-7-16)36-15-24(26,27)25(28,29)30/h2-14,33H,15H2,1H3,(H,31,32)/b13-8+.
What are the key properties of N-[2-[2-[(E)-2-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide?
N-[2-[2-[(E)-2-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide has a molecular weight of 537.51 g/mol, XLogP of 6.35, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[(E)-2-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 24758121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).