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

C49H43F9N6O6S2 — CID 123695578

IUPAC2-[2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]ethyl]-3H-benzimidazol-5-yl]benzenesulfonamide;1,1,1-trifluoro-N-[2-[2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]ethyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide
SMILESCC(Oc1ccc(CCc2nc3ccc(-c4ccccc4NS(=O)(=O)C(F)(F)F)cc3[nH]2)cc1)C(F)(F)F.CC(Oc1ccc(CCc2nc3ccc(-c4ccccc4S(N)(=O)=O)cc3[nH]2)cc1)C(F)(F)F
InChIInChI=1S/C25H21F6N3O3S.C24H22F3N3O3S/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,8,13H2,1H3,(H,32,33);2-7,9-12,14-15H,8,13H2,1H3,(H,29,30)(H2,28,31,32)
InChIKeyFUCGTIQAZIVEFW-UHFFFAOYSA-N
MW1047.03 g/mol
LogP11.60
Rot. Bonds15

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

2-[2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]ethyl]-3H-benzimidazol-5-yl]benzenesulfonamide;1,1,1-trifluoro-N-[2-[2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]ethyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide (PubChem CID 123695578) has the molecular formula C49H43F9N6O6S2 and a molecular weight of 1047.03 g/mol. Its IUPAC name is 2-[2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]ethyl]-3H-benzimidazol-5-yl]benzenesulfonamide;1,1,1-trifluoro-N-[2-[2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]ethyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound Name2-[2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]ethyl]-3H-benzimidazol-5-yl]benzenesulfonamide;1,1,1-trifluoro-N-[2-[2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]ethyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide
PubChem CID123695578
Molecular FormulaC49H43F9N6O6S2
Molecular Weight1047.03 g/mol
Exact Mass1046.25
IUPAC Name2-[2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]ethyl]-3H-benzimidazol-5-yl]benzenesulfonamide;1,1,1-trifluoro-N-[2-[2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]ethyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide
SMILESCC(Oc1ccc(CCc2nc3ccc(-c4ccccc4NS(=O)(=O)C(F)(F)F)cc3[nH]2)cc1)C(F)(F)F.CC(Oc1ccc(CCc2nc3ccc(-c4ccccc4S(N)(=O)=O)cc3[nH]2)cc1)C(F)(F)F
InChIInChI=1S/C25H21F6N3O3S.C24H22F3N3O3S/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,8,13H2,1H3,(H,32,33);2-7,9-12,14-15H,8,13H2,1H3,(H,29,30)(H2,28,31,32)
InChIKeyFUCGTIQAZIVEFW-UHFFFAOYSA-N
XLogP11.60
TPSA182.15 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001047.03
LogP ≤ 511.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]ethyl]-3H-benzimidazol-5-yl]benzenesulfonamide;1,1,1-trifluoro-N-[2-[2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]ethyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide?
The IUPAC name of 2-[2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]ethyl]-3H-benzimidazol-5-yl]benzenesulfonamide;1,1,1-trifluoro-N-[2-[2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]ethyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide (CID 123695578) is 2-[2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]ethyl]-3H-benzimidazol-5-yl]benzenesulfonamide;1,1,1-trifluoro-N-[2-[2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]ethyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide.
What is the SMILES notation for 2-[2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]ethyl]-3H-benzimidazol-5-yl]benzenesulfonamide;1,1,1-trifluoro-N-[2-[2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]ethyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide?
The canonical SMILES for 2-[2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]ethyl]-3H-benzimidazol-5-yl]benzenesulfonamide;1,1,1-trifluoro-N-[2-[2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]ethyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide is CC(Oc1ccc(CCc2nc3ccc(-c4ccccc4NS(=O)(=O)C(F)(F)F)cc3[nH]2)cc1)C(F)(F)F.CC(Oc1ccc(CCc2nc3ccc(-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]ethyl]-3H-benzimidazol-5-yl]benzenesulfonamide;1,1,1-trifluoro-N-[2-[2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]ethyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide?
The InChIKey is FUCGTIQAZIVEFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F6N3O3S.C24H22F3N3O3S/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,8,13H2,1H3,(H,32,33);2-7,9-12,14-15H,8,13H2,1H3,(H,29,30)(H2,28,31,32).
What are the key properties of 2-[2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]ethyl]-3H-benzimidazol-5-yl]benzenesulfonamide;1,1,1-trifluoro-N-[2-[2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]ethyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide?
2-[2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]ethyl]-3H-benzimidazol-5-yl]benzenesulfonamide;1,1,1-trifluoro-N-[2-[2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]ethyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide has a molecular weight of 1047.03 g/mol, XLogP of 11.60, 15 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]ethyl]-3H-benzimidazol-5-yl]benzenesulfonamide;1,1,1-trifluoro-N-[2-[2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]ethyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 123695578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).