2-[1-[4-(trifluoromethyl)phenyl]sulfonylazetidin-3-yl]-1H-benzimidazole

C17H14F3N3O2S — CID 90505893

IUPAC2-[1-[4-(trifluoromethyl)phenyl]sulfonylazetidin-3-yl]-1H-benzimidazole
SMILESO=S(=O)(c1ccc(C(F)(F)F)cc1)N1CC(c2nc3ccccc3[nH]2)C1
InChIInChI=1S/C17H14F3N3O2S/c18-17(19,20)12-5-7-13(8-6-12)26(24,25)23-9-11(10-23)16-21-14-3-1-2-4-15(14)22-16/h1-8,11H,9-10H2,(H,21,22)
InChIKeySMJHRFOUFNKUSQ-UHFFFAOYSA-N
MW381.38 g/mol
LogP3.37
Rot. Bonds3

About 2-[1-[4-(trifluoromethyl)phenyl]sulfonylazetidin-3-yl]-1H-benzimidazole

2-[1-[4-(trifluoromethyl)phenyl]sulfonylazetidin-3-yl]-1H-benzimidazole (PubChem CID 90505893) has the molecular formula C17H14F3N3O2S and a molecular weight of 381.38 g/mol. Its IUPAC name is 2-[1-[4-(trifluoromethyl)phenyl]sulfonylazetidin-3-yl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[1-[4-(trifluoromethyl)phenyl]sulfonylazetidin-3-yl]-1H-benzimidazole
PubChem CID90505893
Molecular FormulaC17H14F3N3O2S
Molecular Weight381.38 g/mol
Exact Mass381.08
IUPAC Name2-[1-[4-(trifluoromethyl)phenyl]sulfonylazetidin-3-yl]-1H-benzimidazole
SMILESO=S(=O)(c1ccc(C(F)(F)F)cc1)N1CC(c2nc3ccccc3[nH]2)C1
InChIInChI=1S/C17H14F3N3O2S/c18-17(19,20)12-5-7-13(8-6-12)26(24,25)23-9-11(10-23)16-21-14-3-1-2-4-15(14)22-16/h1-8,11H,9-10H2,(H,21,22)
InChIKeySMJHRFOUFNKUSQ-UHFFFAOYSA-N
XLogP3.37
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.38
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-Phenylbenzimidazole-5-Sulfonic Acid
CID 33919
1-(4-methylbenzenesulfonyl)-1H-1,3-benzodiazol-2-amine
CID 1088438
2-{2-[(4-methylphenyl)sulfonyl]ethyl}-1H-benzimidazole
CID 685518
2-Methyl-1-(4-methylphenyl)sulfonylbenzimidazole
CID 755364
2,4,5-Tri-substituted imidazole, 6b
CID 24825345
4-fluoro-3-methyl-N-(2-methyl-1H-benzimidazol-5-yl)benzenesulfonamide
CID 3160828
N-[2-(1H-benzimidazol-2-yl)ethyl]-4-methylbenzenesulfonamide
CID 780101
Ensulizole sodium
CID 23663543
N-{2-[5-(4-fluorophenyl)-2-phenyl-1H-imidazol-4-yl]ethyl}-4-pentylbenzene-1-sulfonamide
CID 24825346
4-methyl-N-(2-{[(1-propyl-1H-benzimidazol-2-yl)amino]methyl}phenyl)benzenesulfonamide
CID 1147318
2-phenyl-N-(4-propan-2-ylphenyl)-3H-benzimidazole-5-sulfonamide
CID 15989568
2-[2-[2-[4-(trifluoromethyl)phenyl]ethyl]-3H-benzimidazol-5-yl]benzenesulfonamide
CID 24758469

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(trifluoromethyl)phenyl]sulfonylazetidin-3-yl]-1H-benzimidazole?
The IUPAC name of 2-[1-[4-(trifluoromethyl)phenyl]sulfonylazetidin-3-yl]-1H-benzimidazole (CID 90505893) is 2-[1-[4-(trifluoromethyl)phenyl]sulfonylazetidin-3-yl]-1H-benzimidazole.
What is the SMILES notation for 2-[1-[4-(trifluoromethyl)phenyl]sulfonylazetidin-3-yl]-1H-benzimidazole?
The canonical SMILES for 2-[1-[4-(trifluoromethyl)phenyl]sulfonylazetidin-3-yl]-1H-benzimidazole is O=S(=O)(c1ccc(C(F)(F)F)cc1)N1CC(c2nc3ccccc3[nH]2)C1.
What is the InChIKey of 2-[1-[4-(trifluoromethyl)phenyl]sulfonylazetidin-3-yl]-1H-benzimidazole?
The InChIKey is SMJHRFOUFNKUSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N3O2S/c18-17(19,20)12-5-7-13(8-6-12)26(24,25)23-9-11(10-23)16-21-14-3-1-2-4-15(14)22-16/h1-8,11H,9-10H2,(H,21,22).
What are the key properties of 2-[1-[4-(trifluoromethyl)phenyl]sulfonylazetidin-3-yl]-1H-benzimidazole?
2-[1-[4-(trifluoromethyl)phenyl]sulfonylazetidin-3-yl]-1H-benzimidazole has a molecular weight of 381.38 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-(trifluoromethyl)phenyl]sulfonylazetidin-3-yl]-1H-benzimidazole is sourced from PubChem (CID 90505893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).