2-[2-[2-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]ethyl]-3H-benzimidazol-5-yl]benzenesulfonamide

C24H19F6N3O3S — CID 24758698

IUPAC2-[2-[2-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]ethyl]-3H-benzimidazol-5-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccccc1-c1ccc2nc(CCc3ccc(OC(C(F)(F)F)C(F)(F)F)cc3)[nH]c2c1
InChIInChI=1S/C24H19F6N3O3S/c25-23(26,27)22(24(28,29)30)36-16-9-5-14(6-10-16)7-12-21-32-18-11-8-15(13-19(18)33-21)17-3-1-2-4-20(17)37(31,34)35/h1-6,8-11,13,22H,7,12H2,(H,32,33)(H2,31,34,35)
InChIKeyJSCVRRIMQDGOJB-UHFFFAOYSA-N
MW543.49 g/mol
LogP5.53
Rot. Bonds7

About 2-[2-[2-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]ethyl]-3H-benzimidazol-5-yl]benzenesulfonamide

2-[2-[2-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]ethyl]-3H-benzimidazol-5-yl]benzenesulfonamide (PubChem CID 24758698) has the molecular formula C24H19F6N3O3S and a molecular weight of 543.49 g/mol. Its IUPAC name is 2-[2-[2-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]ethyl]-3H-benzimidazol-5-yl]benzenesulfonamide.

Molecular Properties

Compound Name2-[2-[2-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]ethyl]-3H-benzimidazol-5-yl]benzenesulfonamide
PubChem CID24758698
Molecular FormulaC24H19F6N3O3S
Molecular Weight543.49 g/mol
Exact Mass543.11
IUPAC Name2-[2-[2-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]ethyl]-3H-benzimidazol-5-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccccc1-c1ccc2nc(CCc3ccc(OC(C(F)(F)F)C(F)(F)F)cc3)[nH]c2c1
InChIInChI=1S/C24H19F6N3O3S/c25-23(26,27)22(24(28,29)30)36-16-9-5-14(6-10-16)7-12-21-32-18-11-8-15(13-19(18)33-21)17-3-1-2-4-20(17)37(31,34)35/h1-6,8-11,13,22H,7,12H2,(H,32,33)(H2,31,34,35)
InChIKeyJSCVRRIMQDGOJB-UHFFFAOYSA-N
XLogP5.53
TPSA98.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.49
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]ethyl]-3H-benzimidazol-5-yl]benzenesulfonamide?
The IUPAC name of 2-[2-[2-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]ethyl]-3H-benzimidazol-5-yl]benzenesulfonamide (CID 24758698) is 2-[2-[2-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]ethyl]-3H-benzimidazol-5-yl]benzenesulfonamide.
What is the SMILES notation for 2-[2-[2-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]ethyl]-3H-benzimidazol-5-yl]benzenesulfonamide?
The canonical SMILES for 2-[2-[2-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]ethyl]-3H-benzimidazol-5-yl]benzenesulfonamide is NS(=O)(=O)c1ccccc1-c1ccc2nc(CCc3ccc(OC(C(F)(F)F)C(F)(F)F)cc3)[nH]c2c1.
What is the InChIKey of 2-[2-[2-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]ethyl]-3H-benzimidazol-5-yl]benzenesulfonamide?
The InChIKey is JSCVRRIMQDGOJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F6N3O3S/c25-23(26,27)22(24(28,29)30)36-16-9-5-14(6-10-16)7-12-21-32-18-11-8-15(13-19(18)33-21)17-3-1-2-4-20(17)37(31,34)35/h1-6,8-11,13,22H,7,12H2,(H,32,33)(H2,31,34,35).
What are the key properties of 2-[2-[2-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]ethyl]-3H-benzimidazol-5-yl]benzenesulfonamide?
2-[2-[2-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]ethyl]-3H-benzimidazol-5-yl]benzenesulfonamide has a molecular weight of 543.49 g/mol, XLogP of 5.53, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]ethyl]-3H-benzimidazol-5-yl]benzenesulfonamide is sourced from PubChem (CID 24758698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).