N,N-dimethyl-1-propyl-2-[[2-(2,2,2-trifluoroethylsulfanyl)anilino]methyl]benzimidazole-5-sulfonamide

C21H25F3N4O2S2 — CID 55535080

IUPACN,N-dimethyl-1-propyl-2-[[2-(2,2,2-trifluoroethylsulfanyl)anilino]methyl]benzimidazole-5-sulfonamide
SMILESCCCn1c(CNc2ccccc2SCC(F)(F)F)nc2cc(S(=O)(=O)N(C)C)ccc21
InChIInChI=1S/C21H25F3N4O2S2/c1-4-11-28-18-10-9-15(32(29,30)27(2)3)12-17(18)26-20(28)13-25-16-7-5-6-8-19(16)31-14-21(22,23)24/h5-10,12,25H,4,11,13-14H2,1-3H3
InChIKeyPDBRASHXWMCHRI-UHFFFAOYSA-N
MW486.59 g/mol
LogP4.96
Rot. Bonds9

About N,N-dimethyl-1-propyl-2-[[2-(2,2,2-trifluoroethylsulfanyl)anilino]methyl]benzimidazole-5-sulfonamide

N,N-dimethyl-1-propyl-2-[[2-(2,2,2-trifluoroethylsulfanyl)anilino]methyl]benzimidazole-5-sulfonamide (PubChem CID 55535080) has the molecular formula C21H25F3N4O2S2 and a molecular weight of 486.59 g/mol. Its IUPAC name is N,N-dimethyl-1-propyl-2-[[2-(2,2,2-trifluoroethylsulfanyl)anilino]methyl]benzimidazole-5-sulfonamide.

Molecular Properties

Compound NameN,N-dimethyl-1-propyl-2-[[2-(2,2,2-trifluoroethylsulfanyl)anilino]methyl]benzimidazole-5-sulfonamide
PubChem CID55535080
Molecular FormulaC21H25F3N4O2S2
Molecular Weight486.59 g/mol
Exact Mass486.14
IUPAC NameN,N-dimethyl-1-propyl-2-[[2-(2,2,2-trifluoroethylsulfanyl)anilino]methyl]benzimidazole-5-sulfonamide
SMILESCCCn1c(CNc2ccccc2SCC(F)(F)F)nc2cc(S(=O)(=O)N(C)C)ccc21
InChIInChI=1S/C21H25F3N4O2S2/c1-4-11-28-18-10-9-15(32(29,30)27(2)3)12-17(18)26-20(28)13-25-16-7-5-6-8-19(16)31-14-21(22,23)24/h5-10,12,25H,4,11,13-14H2,1-3H3
InChIKeyPDBRASHXWMCHRI-UHFFFAOYSA-N
XLogP4.96
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.59
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N,N-dimethyl-1-propyl-2-[[2-(2,2,2-trifluoroethylsulfanyl)anilino]methyl]benzimidazole-5-sulfonamide with MolForge

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Related Compounds

2-[(2-benzylanilino)methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide
CID 33163913
2-[(5-chloro-2-fluoroanilino)methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide
CID 46678234
N,N-dimethyl-1-propyl-2-[[3-(trifluoromethyl)anilino]methyl]benzimidazole-5-sulfonamide
CID 46633443
2-[(3,4-difluoroanilino)methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide
CID 112799809
2-[[1-(2-fluorophenyl)ethylamino]methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide
CID 18191536
N,N-dimethyl-1-propyl-2-[(1-pyridin-3-ylethylamino)methyl]benzimidazole-5-sulfonamide
CID 112801808
2-[[1-(3-chlorophenyl)ethylamino]methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide
CID 112771054
N,N-dimethyl-2-[(4-methylphenyl)sulfanylmethyl]-1-propylbenzimidazole-5-sulfonamide
CID 29114607
N,N-dimethyl-2-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]-1-propylbenzimidazole-5-sulfonamide
CID 38846412
2-[(2-acetylphenoxy)methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide
CID 112819009
2-[[ethyl-[(2-methylphenyl)methyl]amino]methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide
CID 52586748
2-[(1-tert-butyl-3-methyl-5-oxo-1,2,4-triazol-4-yl)methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide
CID 75450782

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-1-propyl-2-[[2-(2,2,2-trifluoroethylsulfanyl)anilino]methyl]benzimidazole-5-sulfonamide?
The IUPAC name of N,N-dimethyl-1-propyl-2-[[2-(2,2,2-trifluoroethylsulfanyl)anilino]methyl]benzimidazole-5-sulfonamide (CID 55535080) is N,N-dimethyl-1-propyl-2-[[2-(2,2,2-trifluoroethylsulfanyl)anilino]methyl]benzimidazole-5-sulfonamide.
What is the SMILES notation for N,N-dimethyl-1-propyl-2-[[2-(2,2,2-trifluoroethylsulfanyl)anilino]methyl]benzimidazole-5-sulfonamide?
The canonical SMILES for N,N-dimethyl-1-propyl-2-[[2-(2,2,2-trifluoroethylsulfanyl)anilino]methyl]benzimidazole-5-sulfonamide is CCCn1c(CNc2ccccc2SCC(F)(F)F)nc2cc(S(=O)(=O)N(C)C)ccc21.
What is the InChIKey of N,N-dimethyl-1-propyl-2-[[2-(2,2,2-trifluoroethylsulfanyl)anilino]methyl]benzimidazole-5-sulfonamide?
The InChIKey is PDBRASHXWMCHRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N4O2S2/c1-4-11-28-18-10-9-15(32(29,30)27(2)3)12-17(18)26-20(28)13-25-16-7-5-6-8-19(16)31-14-21(22,23)24/h5-10,12,25H,4,11,13-14H2,1-3H3.
What are the key properties of N,N-dimethyl-1-propyl-2-[[2-(2,2,2-trifluoroethylsulfanyl)anilino]methyl]benzimidazole-5-sulfonamide?
N,N-dimethyl-1-propyl-2-[[2-(2,2,2-trifluoroethylsulfanyl)anilino]methyl]benzimidazole-5-sulfonamide has a molecular weight of 486.59 g/mol, XLogP of 4.96, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-1-propyl-2-[[2-(2,2,2-trifluoroethylsulfanyl)anilino]methyl]benzimidazole-5-sulfonamide is sourced from PubChem (CID 55535080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).