2-[2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]benzenesulfonamide;1,1,1-trifluoro-N-[2-[2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide

C49H35F9N6O6S2 — CID 123636294

IUPAC2-[2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]benzenesulfonamide;1,1,1-trifluoro-N-[2-[2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide
SMILESCC(Oc1ccc(C#Cc2nc3ccc(-c4ccccc4NS(=O)(=O)C(F)(F)F)cc3[nH]2)cc1)C(F)(F)F.CC(Oc1ccc(C#Cc2nc3ccc(-c4ccccc4S(N)(=O)=O)cc3[nH]2)cc1)C(F)(F)F
InChIInChI=1S/C25H17F6N3O3S.C24H18F3N3O3S/c1-15(24(26,27)28)37-18-10-6-16(7-11-18)8-13-23-32-21-12-9-17(14-22(21)33-23)19-4-2-3-5-20(19)34-38(35,36)25(29,30)31;1-15(24(25,26)27)33-18-10-6-16(7-11-18)8-13-23-29-20-12-9-17(14-21(20)30-23)19-4-2-3-5-22(19)34(28,31)32/h2-7,9-12,14-15,34H,1H3,(H,32,33);2-7,9-12,14-15H,1H3,(H,29,30)(H2,28,31,32)
InChIKeyGDWUTDUYJHGFHY-UHFFFAOYSA-N
MW1038.97 g/mol
LogP10.83
Rot. Bonds9

About 2-[2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]benzenesulfonamide;1,1,1-trifluoro-N-[2-[2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide

2-[2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]benzenesulfonamide;1,1,1-trifluoro-N-[2-[2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide (PubChem CID 123636294) has the molecular formula C49H35F9N6O6S2 and a molecular weight of 1038.97 g/mol. Its IUPAC name is 2-[2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]benzenesulfonamide;1,1,1-trifluoro-N-[2-[2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound Name2-[2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]benzenesulfonamide;1,1,1-trifluoro-N-[2-[2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide
PubChem CID123636294
Molecular FormulaC49H35F9N6O6S2
Molecular Weight1038.97 g/mol
Exact Mass1038.19
IUPAC Name2-[2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]benzenesulfonamide;1,1,1-trifluoro-N-[2-[2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide
SMILESCC(Oc1ccc(C#Cc2nc3ccc(-c4ccccc4NS(=O)(=O)C(F)(F)F)cc3[nH]2)cc1)C(F)(F)F.CC(Oc1ccc(C#Cc2nc3ccc(-c4ccccc4S(N)(=O)=O)cc3[nH]2)cc1)C(F)(F)F
InChIInChI=1S/C25H17F6N3O3S.C24H18F3N3O3S/c1-15(24(26,27)28)37-18-10-6-16(7-11-18)8-13-23-32-21-12-9-17(14-22(21)33-23)19-4-2-3-5-20(19)34-38(35,36)25(29,30)31;1-15(24(25,26)27)33-18-10-6-16(7-11-18)8-13-23-29-20-12-9-17(14-21(20)30-23)19-4-2-3-5-22(19)34(28,31)32/h2-7,9-12,14-15,34H,1H3,(H,32,33);2-7,9-12,14-15H,1H3,(H,29,30)(H2,28,31,32)
InChIKeyGDWUTDUYJHGFHY-UHFFFAOYSA-N
XLogP10.83
TPSA182.15 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001038.97
LogP ≤ 510.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]benzenesulfonamide;1,1,1-trifluoro-N-[2-[2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide with MolForge

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Related Compounds

N-[2-[2-[(E)-2-[4-(2,2,2-trifluoroethoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide
CID 24757992
2-[2-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]benzenesulfonamide
CID 58381102
2-[2-[(E)-2-[3-(trifluoromethoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]benzenesulfonamide
CID 59007833
N-[2-[2-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide
CID 59008008
2-[2-[(E)-2-(4-ethoxyphenyl)ethenyl]-3H-benzimidazol-5-yl]benzenesulfonamide
CID 59008035
6-(trifluoromethyl)-2-[4-[5-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenoxy]pentoxy]phenyl]-1H-benzimidazole
CID 44448932
N-[2-[2-[(E)-2-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide
CID 24758121
2-(4-ethoxyphenyl)-6-[2-(4-ethoxyphenyl)-3H-benzimidazol-5-yl]-1H-benzimidazole
CID 56999974
6-[2-[4-[3-(dimethylamino)propoxy]-3-fluorophenyl]-5-phenyl-1H-imidazol-4-yl]-1-propan-2-ylsulfonylbenzimidazol-2-amine;2,2,2-trifluoroacetic acid
CID 17981670
6-[2-[4-[3-(dimethylamino)propoxy]-3-fluorophenyl]-5-phenyl-1H-imidazol-4-yl]-1-propan-2-ylsulfonylbenzimidazol-2-amine
CID 17981671
methanesulfonic acid;6-[5-phenyl-2-[4-(trifluoromethoxy)phenyl]-1H-imidazol-4-yl]-1-propan-2-ylsulfonylbenzimidazol-2-amine
CID 17981835
6-[5-phenyl-2-[4-(trifluoromethoxy)phenyl]-1H-imidazol-4-yl]-1-propan-2-ylsulfonylbenzimidazol-2-amine
CID 17981836

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]benzenesulfonamide;1,1,1-trifluoro-N-[2-[2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide?
The IUPAC name of 2-[2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]benzenesulfonamide;1,1,1-trifluoro-N-[2-[2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide (CID 123636294) is 2-[2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]benzenesulfonamide;1,1,1-trifluoro-N-[2-[2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide.
What is the SMILES notation for 2-[2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]benzenesulfonamide;1,1,1-trifluoro-N-[2-[2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide?
The canonical SMILES for 2-[2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]benzenesulfonamide;1,1,1-trifluoro-N-[2-[2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide is CC(Oc1ccc(C#Cc2nc3ccc(-c4ccccc4NS(=O)(=O)C(F)(F)F)cc3[nH]2)cc1)C(F)(F)F.CC(Oc1ccc(C#Cc2nc3ccc(-c4ccccc4S(N)(=O)=O)cc3[nH]2)cc1)C(F)(F)F.
What is the InChIKey of 2-[2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]benzenesulfonamide;1,1,1-trifluoro-N-[2-[2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide?
The InChIKey is GDWUTDUYJHGFHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F6N3O3S.C24H18F3N3O3S/c1-15(24(26,27)28)37-18-10-6-16(7-11-18)8-13-23-32-21-12-9-17(14-22(21)33-23)19-4-2-3-5-20(19)34-38(35,36)25(29,30)31;1-15(24(25,26)27)33-18-10-6-16(7-11-18)8-13-23-29-20-12-9-17(14-21(20)30-23)19-4-2-3-5-22(19)34(28,31)32/h2-7,9-12,14-15,34H,1H3,(H,32,33);2-7,9-12,14-15H,1H3,(H,29,30)(H2,28,31,32).
What are the key properties of 2-[2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]benzenesulfonamide;1,1,1-trifluoro-N-[2-[2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide?
2-[2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]benzenesulfonamide;1,1,1-trifluoro-N-[2-[2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide has a molecular weight of 1038.97 g/mol, XLogP of 10.83, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]benzenesulfonamide;1,1,1-trifluoro-N-[2-[2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]ethynyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 123636294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).