2-[2-[2-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]-3H-benzimidazol-5-yl]benzenesulfonamide

C22H17ClF3N3O2S — CID 53346190

IUPAC2-[2-[2-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]-3H-benzimidazol-5-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccccc1-c1ccc2nc(CCc3ccc(Cl)c(C(F)(F)F)c3)[nH]c2c1
InChIInChI=1S/C22H17ClF3N3O2S/c23-17-8-5-13(11-16(17)22(24,25)26)6-10-21-28-18-9-7-14(12-19(18)29-21)15-3-1-2-4-20(15)32(27,30)31/h1-5,7-9,11-12H,6,10H2,(H,28,29)(H2,27,30,31)
InChIKeyLQUSZLASZYQZER-UHFFFAOYSA-N
MW479.91 g/mol
LogP5.33
Rot. Bonds5

About 2-[2-[2-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]-3H-benzimidazol-5-yl]benzenesulfonamide

2-[2-[2-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]-3H-benzimidazol-5-yl]benzenesulfonamide (PubChem CID 53346190) has the molecular formula C22H17ClF3N3O2S and a molecular weight of 479.91 g/mol. Its IUPAC name is 2-[2-[2-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]-3H-benzimidazol-5-yl]benzenesulfonamide.

Molecular Properties

Compound Name2-[2-[2-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]-3H-benzimidazol-5-yl]benzenesulfonamide
PubChem CID53346190
Molecular FormulaC22H17ClF3N3O2S
Molecular Weight479.91 g/mol
Exact Mass479.07
IUPAC Name2-[2-[2-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]-3H-benzimidazol-5-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccccc1-c1ccc2nc(CCc3ccc(Cl)c(C(F)(F)F)c3)[nH]c2c1
InChIInChI=1S/C22H17ClF3N3O2S/c23-17-8-5-13(11-16(17)22(24,25)26)6-10-21-28-18-9-7-14(12-19(18)29-21)15-3-1-2-4-20(15)32(27,30)31/h1-5,7-9,11-12H,6,10H2,(H,28,29)(H2,27,30,31)
InChIKeyLQUSZLASZYQZER-UHFFFAOYSA-N
XLogP5.33
TPSA88.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.91
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]-3H-benzimidazol-5-yl]benzenesulfonamide?
The IUPAC name of 2-[2-[2-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]-3H-benzimidazol-5-yl]benzenesulfonamide (CID 53346190) is 2-[2-[2-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]-3H-benzimidazol-5-yl]benzenesulfonamide.
What is the SMILES notation for 2-[2-[2-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]-3H-benzimidazol-5-yl]benzenesulfonamide?
The canonical SMILES for 2-[2-[2-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]-3H-benzimidazol-5-yl]benzenesulfonamide is NS(=O)(=O)c1ccccc1-c1ccc2nc(CCc3ccc(Cl)c(C(F)(F)F)c3)[nH]c2c1.
What is the InChIKey of 2-[2-[2-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]-3H-benzimidazol-5-yl]benzenesulfonamide?
The InChIKey is LQUSZLASZYQZER-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClF3N3O2S/c23-17-8-5-13(11-16(17)22(24,25)26)6-10-21-28-18-9-7-14(12-19(18)29-21)15-3-1-2-4-20(15)32(27,30)31/h1-5,7-9,11-12H,6,10H2,(H,28,29)(H2,27,30,31).
What are the key properties of 2-[2-[2-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]-3H-benzimidazol-5-yl]benzenesulfonamide?
2-[2-[2-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]-3H-benzimidazol-5-yl]benzenesulfonamide has a molecular weight of 479.91 g/mol, XLogP of 5.33, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]-3H-benzimidazol-5-yl]benzenesulfonamide is sourced from PubChem (CID 53346190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).