N-[2-[2-[(E)-2-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide

C25H19F6N3O3S — CID 24759691

IUPACN-[2-[2-[(E)-2-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccccc1-c1ccc2nc(/C=C/c3ccc(OC(C(F)(F)F)C(F)(F)F)cc3)[nH]c2c1
InChIInChI=1S/C25H19F6N3O3S/c1-38(35,36)34-19-5-3-2-4-18(19)16-9-12-20-21(14-16)33-22(32-20)13-8-15-6-10-17(11-7-15)37-23(24(26,27)28)25(29,30)31/h2-14,23,34H,1H3,(H,32,33)/b13-8+
InChIKeyYMWPZVZIGPOTKY-MDWZMJQESA-N
MW555.50 g/mol
LogP6.64
Rot. Bonds7

About N-[2-[2-[(E)-2-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide

N-[2-[2-[(E)-2-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide (PubChem CID 24759691) has the molecular formula C25H19F6N3O3S and a molecular weight of 555.50 g/mol. Its IUPAC name is N-[2-[2-[(E)-2-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[2-[(E)-2-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide
PubChem CID24759691
Molecular FormulaC25H19F6N3O3S
Molecular Weight555.50 g/mol
Exact Mass555.11
IUPAC NameN-[2-[2-[(E)-2-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccccc1-c1ccc2nc(/C=C/c3ccc(OC(C(F)(F)F)C(F)(F)F)cc3)[nH]c2c1
InChIInChI=1S/C25H19F6N3O3S/c1-38(35,36)34-19-5-3-2-4-18(19)16-9-12-20-21(14-16)33-22(32-20)13-8-15-6-10-17(11-7-15)37-23(24(26,27)28)25(29,30)31/h2-14,23,34H,1H3,(H,32,33)/b13-8+
InChIKeyYMWPZVZIGPOTKY-MDWZMJQESA-N
XLogP6.64
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.50
LogP ≤ 56.64
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-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[2-[2-[(E)-2-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide (CID 24759691) is N-[2-[2-[(E)-2-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[2-[2-[(E)-2-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[2-[2-[(E)-2-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1ccccc1-c1ccc2nc(/C=C/c3ccc(OC(C(F)(F)F)C(F)(F)F)cc3)[nH]c2c1.
What is the InChIKey of N-[2-[2-[(E)-2-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide?
The InChIKey is YMWPZVZIGPOTKY-MDWZMJQESA-N. The full InChI is InChI=1S/C25H19F6N3O3S/c1-38(35,36)34-19-5-3-2-4-18(19)16-9-12-20-21(14-16)33-22(32-20)13-8-15-6-10-17(11-7-15)37-23(24(26,27)28)25(29,30)31/h2-14,23,34H,1H3,(H,32,33)/b13-8+.
What are the key properties of N-[2-[2-[(E)-2-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide?
N-[2-[2-[(E)-2-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide has a molecular weight of 555.50 g/mol, XLogP of 6.64, 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-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 24759691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).