2-[2-[sulfanyl-[4-(trifluoromethyl)phenyl]methyl]-3H-benzimidazol-5-yl]benzenesulfonamide

C21H16F3N3O2S2 — CID 24962365

IUPAC2-[2-[sulfanyl-[4-(trifluoromethyl)phenyl]methyl]-3H-benzimidazol-5-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccccc1-c1ccc2nc(C(S)c3ccc(C(F)(F)F)cc3)[nH]c2c1
InChIInChI=1S/C21H16F3N3O2S2/c22-21(23,24)14-8-5-12(6-9-14)19(30)20-26-16-10-7-13(11-17(16)27-20)15-3-1-2-4-18(15)31(25,28)29/h1-11,19,30H,(H,26,27)(H2,25,28,29)
InChIKeyYSEOSIUPGAPXSD-UHFFFAOYSA-N
MW463.51 g/mol
LogP4.92
Rot. Bonds4

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

2-[2-[sulfanyl-[4-(trifluoromethyl)phenyl]methyl]-3H-benzimidazol-5-yl]benzenesulfonamide (PubChem CID 24962365) has the molecular formula C21H16F3N3O2S2 and a molecular weight of 463.51 g/mol. Its IUPAC name is 2-[2-[sulfanyl-[4-(trifluoromethyl)phenyl]methyl]-3H-benzimidazol-5-yl]benzenesulfonamide.

Molecular Properties

Compound Name2-[2-[sulfanyl-[4-(trifluoromethyl)phenyl]methyl]-3H-benzimidazol-5-yl]benzenesulfonamide
PubChem CID24962365
Molecular FormulaC21H16F3N3O2S2
Molecular Weight463.51 g/mol
Exact Mass463.06
IUPAC Name2-[2-[sulfanyl-[4-(trifluoromethyl)phenyl]methyl]-3H-benzimidazol-5-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccccc1-c1ccc2nc(C(S)c3ccc(C(F)(F)F)cc3)[nH]c2c1
InChIInChI=1S/C21H16F3N3O2S2/c22-21(23,24)14-8-5-12(6-9-14)19(30)20-26-16-10-7-13(11-17(16)27-20)15-3-1-2-4-18(15)31(25,28)29/h1-11,19,30H,(H,26,27)(H2,25,28,29)
InChIKeyYSEOSIUPGAPXSD-UHFFFAOYSA-N
XLogP4.92
TPSA88.84 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.51
LogP ≤ 54.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[2-[2-[4-(trifluoromethyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]benzenesulfonamide
CID 67165165
2-[2-[(E)-2-[3-methyl-5-(trifluoromethyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]benzenesulfonamide
CID 58381211
2-[2-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]-3H-benzimidazol-5-yl]benzenesulfonamide
CID 88909989
2-[2-[2-[4-(trifluoromethylsulfonyl)phenyl]ethynyl]-3H-benzimidazol-5-yl]benzenesulfonamide
CID 59007996
2-[2-[2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]benzenesulfonamide
CID 67165848
2-[2-[2-[4-(trifluoromethoxy)phenyl]cyclopropyl]-3H-benzimidazol-5-yl]benzenesulfonamide;2-[2-[2-[4-(trifluoromethyl)phenyl]cyclopropyl]-3H-benzimidazol-5-yl]benzenesulfonamide;2-[2-[2-[4-(trifluoromethylsulfonyl)phenyl]cyclopropyl]-3H-benzimidazol-5-yl]benzenesulfonamide
CID 159020983
2-[2-[(E)-2-(2-chlorophenyl)ethenyl]-3H-benzimidazol-5-yl]benzenesulfonamide
CID 59007864
2-[2-[2-(2,3-difluorophenyl)ethenyl]-3H-benzimidazol-5-yl]benzenesulfonamide
CID 67165672
2-[2-[(E)-2-(2,5-difluorophenyl)ethenyl]-3H-benzimidazol-5-yl]benzenesulfonamide
CID 59008051
2-[2-[2-[4-(trifluoromethoxy)phenyl]cyclopropyl]-3H-benzimidazol-5-yl]benzenesulfonamide
CID 59008032
2-[2-[(E)-2-(2-bromophenyl)ethenyl]-3H-benzimidazol-5-yl]benzenesulfonamide;2-[2-[(E)-2-(2-chlorophenyl)ethenyl]-3H-benzimidazol-5-yl]benzenesulfonamide;2-[2-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]benzenesulfonamide
CID 159489427
phenyl-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methanamine
CID 81456700

Frequently Asked Questions

What is the IUPAC name of 2-[2-[sulfanyl-[4-(trifluoromethyl)phenyl]methyl]-3H-benzimidazol-5-yl]benzenesulfonamide?
The IUPAC name of 2-[2-[sulfanyl-[4-(trifluoromethyl)phenyl]methyl]-3H-benzimidazol-5-yl]benzenesulfonamide (CID 24962365) is 2-[2-[sulfanyl-[4-(trifluoromethyl)phenyl]methyl]-3H-benzimidazol-5-yl]benzenesulfonamide.
What is the SMILES notation for 2-[2-[sulfanyl-[4-(trifluoromethyl)phenyl]methyl]-3H-benzimidazol-5-yl]benzenesulfonamide?
The canonical SMILES for 2-[2-[sulfanyl-[4-(trifluoromethyl)phenyl]methyl]-3H-benzimidazol-5-yl]benzenesulfonamide is NS(=O)(=O)c1ccccc1-c1ccc2nc(C(S)c3ccc(C(F)(F)F)cc3)[nH]c2c1.
What is the InChIKey of 2-[2-[sulfanyl-[4-(trifluoromethyl)phenyl]methyl]-3H-benzimidazol-5-yl]benzenesulfonamide?
The InChIKey is YSEOSIUPGAPXSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N3O2S2/c22-21(23,24)14-8-5-12(6-9-14)19(30)20-26-16-10-7-13(11-17(16)27-20)15-3-1-2-4-18(15)31(25,28)29/h1-11,19,30H,(H,26,27)(H2,25,28,29).
What are the key properties of 2-[2-[sulfanyl-[4-(trifluoromethyl)phenyl]methyl]-3H-benzimidazol-5-yl]benzenesulfonamide?
2-[2-[sulfanyl-[4-(trifluoromethyl)phenyl]methyl]-3H-benzimidazol-5-yl]benzenesulfonamide has a molecular weight of 463.51 g/mol, XLogP of 4.92, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[sulfanyl-[4-(trifluoromethyl)phenyl]methyl]-3H-benzimidazol-5-yl]benzenesulfonamide is sourced from PubChem (CID 24962365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).