N-[3-[1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-2-yl]phenyl]methanesulfonamide

C22H18F3N3O2S — CID 162674939

IUPACN-[3-[1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-2-yl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cccc(-c2nc3ccccc3n2Cc2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C22H18F3N3O2S/c1-31(29,30)27-18-6-4-5-16(13-18)21-26-19-7-2-3-8-20(19)28(21)14-15-9-11-17(12-10-15)22(23,24)25/h2-13,27H,14H2,1H3
InChIKeyZWPVCTIRLSWVNX-UHFFFAOYSA-N
MW445.47 g/mol
LogP5.14
Rot. Bonds5

About N-[3-[1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-2-yl]phenyl]methanesulfonamide

N-[3-[1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-2-yl]phenyl]methanesulfonamide (PubChem CID 162674939) has the molecular formula C22H18F3N3O2S and a molecular weight of 445.47 g/mol. Its IUPAC name is N-[3-[1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-2-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-2-yl]phenyl]methanesulfonamide
PubChem CID162674939
Molecular FormulaC22H18F3N3O2S
Molecular Weight445.47 g/mol
Exact Mass445.11
IUPAC NameN-[3-[1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-2-yl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cccc(-c2nc3ccccc3n2Cc2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C22H18F3N3O2S/c1-31(29,30)27-18-6-4-5-16(13-18)21-26-19-7-2-3-8-20(19)28(21)14-15-9-11-17(12-10-15)22(23,24)25/h2-13,27H,14H2,1H3
InChIKeyZWPVCTIRLSWVNX-UHFFFAOYSA-N
XLogP5.14
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.47
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-2-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[3-[1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-2-yl]phenyl]methanesulfonamide (CID 162674939) is N-[3-[1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-2-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-2-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-[1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-2-yl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1cccc(-c2nc3ccccc3n2Cc2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of N-[3-[1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-2-yl]phenyl]methanesulfonamide?
The InChIKey is ZWPVCTIRLSWVNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N3O2S/c1-31(29,30)27-18-6-4-5-16(13-18)21-26-19-7-2-3-8-20(19)28(21)14-15-9-11-17(12-10-15)22(23,24)25/h2-13,27H,14H2,1H3.
What are the key properties of N-[3-[1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-2-yl]phenyl]methanesulfonamide?
N-[3-[1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-2-yl]phenyl]methanesulfonamide has a molecular weight of 445.47 g/mol, XLogP of 5.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-2-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 162674939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).