2-[2-[2-(4-ethoxyphenyl)ethynyl]-3H-benzimidazol-5-yl]benzenesulfonamide;N-[2-[2-[2-(4-ethoxyphenyl)ethynyl]-3H-benzimidazol-5-yl]phenyl]-1,1,1-trifluoromethanesulfonamide

C47H37F3N6O6S2 — CID 123268445

IUPAC2-[2-[2-(4-ethoxyphenyl)ethynyl]-3H-benzimidazol-5-yl]benzenesulfonamide;N-[2-[2-[2-(4-ethoxyphenyl)ethynyl]-3H-benzimidazol-5-yl]phenyl]-1,1,1-trifluoromethanesulfonamide
SMILESCCOc1ccc(C#Cc2nc3ccc(-c4ccccc4NS(=O)(=O)C(F)(F)F)cc3[nH]2)cc1.CCOc1ccc(C#Cc2nc3ccc(-c4ccccc4S(N)(=O)=O)cc3[nH]2)cc1
InChIInChI=1S/C24H18F3N3O3S.C23H19N3O3S/c1-2-33-18-11-7-16(8-12-18)9-14-23-28-21-13-10-17(15-22(21)29-23)19-5-3-4-6-20(19)30-34(31,32)24(25,26)27;1-2-29-18-11-7-16(8-12-18)9-14-23-25-20-13-10-17(15-21(20)26-23)19-5-3-4-6-22(19)30(24,27)28/h3-8,10-13,15,30H,2H2,1H3,(H,28,29);3-8,10-13,15H,2H2,1H3,(H,25,26)(H2,24,27,28)
InChIKeyQIPJAAATKYMNFK-UHFFFAOYSA-N
MW902.98 g/mol
LogP8.97
Rot. Bonds9

About 2-[2-[2-(4-ethoxyphenyl)ethynyl]-3H-benzimidazol-5-yl]benzenesulfonamide;N-[2-[2-[2-(4-ethoxyphenyl)ethynyl]-3H-benzimidazol-5-yl]phenyl]-1,1,1-trifluoromethanesulfonamide

2-[2-[2-(4-ethoxyphenyl)ethynyl]-3H-benzimidazol-5-yl]benzenesulfonamide;N-[2-[2-[2-(4-ethoxyphenyl)ethynyl]-3H-benzimidazol-5-yl]phenyl]-1,1,1-trifluoromethanesulfonamide (PubChem CID 123268445) has the molecular formula C47H37F3N6O6S2 and a molecular weight of 902.98 g/mol. Its IUPAC name is 2-[2-[2-(4-ethoxyphenyl)ethynyl]-3H-benzimidazol-5-yl]benzenesulfonamide;N-[2-[2-[2-(4-ethoxyphenyl)ethynyl]-3H-benzimidazol-5-yl]phenyl]-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

Compound Name2-[2-[2-(4-ethoxyphenyl)ethynyl]-3H-benzimidazol-5-yl]benzenesulfonamide;N-[2-[2-[2-(4-ethoxyphenyl)ethynyl]-3H-benzimidazol-5-yl]phenyl]-1,1,1-trifluoromethanesulfonamide
PubChem CID123268445
Molecular FormulaC47H37F3N6O6S2
Molecular Weight902.98 g/mol
Exact Mass902.22
IUPAC Name2-[2-[2-(4-ethoxyphenyl)ethynyl]-3H-benzimidazol-5-yl]benzenesulfonamide;N-[2-[2-[2-(4-ethoxyphenyl)ethynyl]-3H-benzimidazol-5-yl]phenyl]-1,1,1-trifluoromethanesulfonamide
SMILESCCOc1ccc(C#Cc2nc3ccc(-c4ccccc4NS(=O)(=O)C(F)(F)F)cc3[nH]2)cc1.CCOc1ccc(C#Cc2nc3ccc(-c4ccccc4S(N)(=O)=O)cc3[nH]2)cc1
InChIInChI=1S/C24H18F3N3O3S.C23H19N3O3S/c1-2-33-18-11-7-16(8-12-18)9-14-23-28-21-13-10-17(15-22(21)29-23)19-5-3-4-6-20(19)30-34(31,32)24(25,26)27;1-2-29-18-11-7-16(8-12-18)9-14-23-25-20-13-10-17(15-21(20)26-23)19-5-3-4-6-22(19)30(24,27)28/h3-8,10-13,15,30H,2H2,1H3,(H,28,29);3-8,10-13,15H,2H2,1H3,(H,25,26)(H2,24,27,28)
InChIKeyQIPJAAATKYMNFK-UHFFFAOYSA-N
XLogP8.97
TPSA182.15 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500902.98
LogP ≤ 58.97
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-ethoxyphenyl)ethynyl]-3H-benzimidazol-5-yl]benzenesulfonamide;N-[2-[2-[2-(4-ethoxyphenyl)ethynyl]-3H-benzimidazol-5-yl]phenyl]-1,1,1-trifluoromethanesulfonamide with MolForge

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Related Compounds

[3-(4-{2'-[4-(3-Dimethylamino-propoxy)-phenyl]-3h,3'h-[5,5']bibenzoimidazolyl-2-yl}-phenoxy)-propyl]-dimethyl-amine
CID 1946
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
N-{2-[2-(1H-1,3-Benzodiazol-2-YL)ethyl]phenyl}-4-ethoxybenzene-1-sulfonamide
CID 46379408
6-[5-phenyl-2-[2-(trifluoromethoxy)phenyl]-1H-imidazol-4-yl]-1-propan-2-ylsulfonylbenzimidazol-2-amine
CID 17981587
6-[2-[4-[3-(dimethylamino)propoxy]-3-fluorophenyl]-5-phenyl-1H-imidazol-4-yl]-1-propan-2-ylsulfonylbenzimidazol-2-amine
CID 17981671

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(4-ethoxyphenyl)ethynyl]-3H-benzimidazol-5-yl]benzenesulfonamide;N-[2-[2-[2-(4-ethoxyphenyl)ethynyl]-3H-benzimidazol-5-yl]phenyl]-1,1,1-trifluoromethanesulfonamide?
The IUPAC name of 2-[2-[2-(4-ethoxyphenyl)ethynyl]-3H-benzimidazol-5-yl]benzenesulfonamide;N-[2-[2-[2-(4-ethoxyphenyl)ethynyl]-3H-benzimidazol-5-yl]phenyl]-1,1,1-trifluoromethanesulfonamide (CID 123268445) is 2-[2-[2-(4-ethoxyphenyl)ethynyl]-3H-benzimidazol-5-yl]benzenesulfonamide;N-[2-[2-[2-(4-ethoxyphenyl)ethynyl]-3H-benzimidazol-5-yl]phenyl]-1,1,1-trifluoromethanesulfonamide.
What is the SMILES notation for 2-[2-[2-(4-ethoxyphenyl)ethynyl]-3H-benzimidazol-5-yl]benzenesulfonamide;N-[2-[2-[2-(4-ethoxyphenyl)ethynyl]-3H-benzimidazol-5-yl]phenyl]-1,1,1-trifluoromethanesulfonamide?
The canonical SMILES for 2-[2-[2-(4-ethoxyphenyl)ethynyl]-3H-benzimidazol-5-yl]benzenesulfonamide;N-[2-[2-[2-(4-ethoxyphenyl)ethynyl]-3H-benzimidazol-5-yl]phenyl]-1,1,1-trifluoromethanesulfonamide is CCOc1ccc(C#Cc2nc3ccc(-c4ccccc4NS(=O)(=O)C(F)(F)F)cc3[nH]2)cc1.CCOc1ccc(C#Cc2nc3ccc(-c4ccccc4S(N)(=O)=O)cc3[nH]2)cc1.
What is the InChIKey of 2-[2-[2-(4-ethoxyphenyl)ethynyl]-3H-benzimidazol-5-yl]benzenesulfonamide;N-[2-[2-[2-(4-ethoxyphenyl)ethynyl]-3H-benzimidazol-5-yl]phenyl]-1,1,1-trifluoromethanesulfonamide?
The InChIKey is QIPJAAATKYMNFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F3N3O3S.C23H19N3O3S/c1-2-33-18-11-7-16(8-12-18)9-14-23-28-21-13-10-17(15-22(21)29-23)19-5-3-4-6-20(19)30-34(31,32)24(25,26)27;1-2-29-18-11-7-16(8-12-18)9-14-23-25-20-13-10-17(15-21(20)26-23)19-5-3-4-6-22(19)30(24,27)28/h3-8,10-13,15,30H,2H2,1H3,(H,28,29);3-8,10-13,15H,2H2,1H3,(H,25,26)(H2,24,27,28).
What are the key properties of 2-[2-[2-(4-ethoxyphenyl)ethynyl]-3H-benzimidazol-5-yl]benzenesulfonamide;N-[2-[2-[2-(4-ethoxyphenyl)ethynyl]-3H-benzimidazol-5-yl]phenyl]-1,1,1-trifluoromethanesulfonamide?
2-[2-[2-(4-ethoxyphenyl)ethynyl]-3H-benzimidazol-5-yl]benzenesulfonamide;N-[2-[2-[2-(4-ethoxyphenyl)ethynyl]-3H-benzimidazol-5-yl]phenyl]-1,1,1-trifluoromethanesulfonamide has a molecular weight of 902.98 g/mol, XLogP of 8.97, 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-ethoxyphenyl)ethynyl]-3H-benzimidazol-5-yl]benzenesulfonamide;N-[2-[2-[2-(4-ethoxyphenyl)ethynyl]-3H-benzimidazol-5-yl]phenyl]-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 123268445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).