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

C24H20F3N3O3S — CID 24757992

IUPACN-[2-[2-[(E)-2-[4-(2,2,2-trifluoroethoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccccc1-c1ccc2nc(/C=C/c3ccc(OCC(F)(F)F)cc3)[nH]c2c1
InChIInChI=1S/C24H20F3N3O3S/c1-34(31,32)30-20-5-3-2-4-19(20)17-9-12-21-22(14-17)29-23(28-21)13-8-16-6-10-18(11-7-16)33-15-24(25,26)27/h2-14,30H,15H2,1H3,(H,28,29)/b13-8+
InChIKeyCZRADHIUKWGGHF-MDWZMJQESA-N
MW487.50 g/mol
LogP5.71
Rot. Bonds7

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

N-[2-[2-[(E)-2-[4-(2,2,2-trifluoroethoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide (PubChem CID 24757992) has the molecular formula C24H20F3N3O3S and a molecular weight of 487.50 g/mol. Its IUPAC name is N-[2-[2-[(E)-2-[4-(2,2,2-trifluoroethoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[2-[(E)-2-[4-(2,2,2-trifluoroethoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide
PubChem CID24757992
Molecular FormulaC24H20F3N3O3S
Molecular Weight487.50 g/mol
Exact Mass487.12
IUPAC NameN-[2-[2-[(E)-2-[4-(2,2,2-trifluoroethoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccccc1-c1ccc2nc(/C=C/c3ccc(OCC(F)(F)F)cc3)[nH]c2c1
InChIInChI=1S/C24H20F3N3O3S/c1-34(31,32)30-20-5-3-2-4-19(20)17-9-12-21-22(14-17)29-23(28-21)13-8-16-6-10-18(11-7-16)33-15-24(25,26)27/h2-14,30H,15H2,1H3,(H,28,29)/b13-8+
InChIKeyCZRADHIUKWGGHF-MDWZMJQESA-N
XLogP5.71
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.50
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[(E)-2-[4-(2,2,2-trifluoroethoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[2-[2-[(E)-2-[4-(2,2,2-trifluoroethoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide (CID 24757992) is N-[2-[2-[(E)-2-[4-(2,2,2-trifluoroethoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[2-[2-[(E)-2-[4-(2,2,2-trifluoroethoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[2-[2-[(E)-2-[4-(2,2,2-trifluoroethoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1ccccc1-c1ccc2nc(/C=C/c3ccc(OCC(F)(F)F)cc3)[nH]c2c1.
What is the InChIKey of N-[2-[2-[(E)-2-[4-(2,2,2-trifluoroethoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide?
The InChIKey is CZRADHIUKWGGHF-MDWZMJQESA-N. The full InChI is InChI=1S/C24H20F3N3O3S/c1-34(31,32)30-20-5-3-2-4-19(20)17-9-12-21-22(14-17)29-23(28-21)13-8-16-6-10-18(11-7-16)33-15-24(25,26)27/h2-14,30H,15H2,1H3,(H,28,29)/b13-8+.
What are the key properties of N-[2-[2-[(E)-2-[4-(2,2,2-trifluoroethoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide?
N-[2-[2-[(E)-2-[4-(2,2,2-trifluoroethoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide has a molecular weight of 487.50 g/mol, XLogP of 5.71, 7 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-(2,2,2-trifluoroethoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 24757992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).