3,5-dimethyl-N-[2-[(4-phenoxyphenyl)methyl]-3H-benzimidazol-5-yl]-1,2-oxazole-4-sulfonamide;2,2,2-trifluoroacetic acid

C27H23F3N4O6S — CID 142062521

IUPAC3,5-dimethyl-N-[2-[(4-phenoxyphenyl)methyl]-3H-benzimidazol-5-yl]-1,2-oxazole-4-sulfonamide;2,2,2-trifluoroacetic acid
SMILESCc1noc(C)c1S(=O)(=O)Nc1ccc2nc(Cc3ccc(Oc4ccccc4)cc3)[nH]c2c1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H22N4O4S.C2HF3O2/c1-16-25(17(2)33-28-16)34(30,31)29-19-10-13-22-23(15-19)27-24(26-22)14-18-8-11-21(12-9-18)32-20-6-4-3-5-7-20;3-2(4,5)1(6)7/h3-13,15,29H,14H2,1-2H3,(H,26,27);(H,6,7)
InChIKeyMSVIBUBXTQEICV-UHFFFAOYSA-N
MW588.56 g/mol
LogP5.98
Rot. Bonds7

About 3,5-dimethyl-N-[2-[(4-phenoxyphenyl)methyl]-3H-benzimidazol-5-yl]-1,2-oxazole-4-sulfonamide;2,2,2-trifluoroacetic acid

3,5-dimethyl-N-[2-[(4-phenoxyphenyl)methyl]-3H-benzimidazol-5-yl]-1,2-oxazole-4-sulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 142062521) has the molecular formula C27H23F3N4O6S and a molecular weight of 588.56 g/mol. Its IUPAC name is 3,5-dimethyl-N-[2-[(4-phenoxyphenyl)methyl]-3H-benzimidazol-5-yl]-1,2-oxazole-4-sulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3,5-dimethyl-N-[2-[(4-phenoxyphenyl)methyl]-3H-benzimidazol-5-yl]-1,2-oxazole-4-sulfonamide;2,2,2-trifluoroacetic acid
PubChem CID142062521
Molecular FormulaC27H23F3N4O6S
Molecular Weight588.56 g/mol
Exact Mass588.13
IUPAC Name3,5-dimethyl-N-[2-[(4-phenoxyphenyl)methyl]-3H-benzimidazol-5-yl]-1,2-oxazole-4-sulfonamide;2,2,2-trifluoroacetic acid
SMILESCc1noc(C)c1S(=O)(=O)Nc1ccc2nc(Cc3ccc(Oc4ccccc4)cc3)[nH]c2c1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H22N4O4S.C2HF3O2/c1-16-25(17(2)33-28-16)34(30,31)29-19-10-13-22-23(15-19)27-24(26-22)14-18-8-11-21(12-9-18)32-20-6-4-3-5-7-20;3-2(4,5)1(6)7/h3-13,15,29H,14H2,1-2H3,(H,26,27);(H,6,7)
InChIKeyMSVIBUBXTQEICV-UHFFFAOYSA-N
XLogP5.98
TPSA147.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.56
LogP ≤ 55.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-N-[2-[(4-phenoxyphenyl)methyl]-3H-benzimidazol-5-yl]-1,2-oxazole-4-sulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3,5-dimethyl-N-[2-[(4-phenoxyphenyl)methyl]-3H-benzimidazol-5-yl]-1,2-oxazole-4-sulfonamide;2,2,2-trifluoroacetic acid (CID 142062521) is 3,5-dimethyl-N-[2-[(4-phenoxyphenyl)methyl]-3H-benzimidazol-5-yl]-1,2-oxazole-4-sulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3,5-dimethyl-N-[2-[(4-phenoxyphenyl)methyl]-3H-benzimidazol-5-yl]-1,2-oxazole-4-sulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3,5-dimethyl-N-[2-[(4-phenoxyphenyl)methyl]-3H-benzimidazol-5-yl]-1,2-oxazole-4-sulfonamide;2,2,2-trifluoroacetic acid is Cc1noc(C)c1S(=O)(=O)Nc1ccc2nc(Cc3ccc(Oc4ccccc4)cc3)[nH]c2c1.O=C(O)C(F)(F)F.
What is the InChIKey of 3,5-dimethyl-N-[2-[(4-phenoxyphenyl)methyl]-3H-benzimidazol-5-yl]-1,2-oxazole-4-sulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is MSVIBUBXTQEICV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O4S.C2HF3O2/c1-16-25(17(2)33-28-16)34(30,31)29-19-10-13-22-23(15-19)27-24(26-22)14-18-8-11-21(12-9-18)32-20-6-4-3-5-7-20;3-2(4,5)1(6)7/h3-13,15,29H,14H2,1-2H3,(H,26,27);(H,6,7).
What are the key properties of 3,5-dimethyl-N-[2-[(4-phenoxyphenyl)methyl]-3H-benzimidazol-5-yl]-1,2-oxazole-4-sulfonamide;2,2,2-trifluoroacetic acid?
3,5-dimethyl-N-[2-[(4-phenoxyphenyl)methyl]-3H-benzimidazol-5-yl]-1,2-oxazole-4-sulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 588.56 g/mol, XLogP of 5.98, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-N-[2-[(4-phenoxyphenyl)methyl]-3H-benzimidazol-5-yl]-1,2-oxazole-4-sulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 142062521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).