1-ethyl-N,N-dimethyl-2-[[methyl-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]amino]methyl]benzimidazole-5-sulfonamide

C19H25F3N6O2S — CID 56509386

IUPAC1-ethyl-N,N-dimethyl-2-[[methyl-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]amino]methyl]benzimidazole-5-sulfonamide
SMILESCCn1c(CN(C)Cc2nccn2CC(F)(F)F)nc2cc(S(=O)(=O)N(C)C)ccc21
InChIInChI=1S/C19H25F3N6O2S/c1-5-28-16-7-6-14(31(29,30)25(2)3)10-15(16)24-18(28)12-26(4)11-17-23-8-9-27(17)13-19(20,21)22/h6-10H,5,11-13H2,1-4H3
InChIKeyLAXZVTDAFQYTDE-UHFFFAOYSA-N
MW458.51 g/mol
LogP2.70
Rot. Bonds8

About 1-ethyl-N,N-dimethyl-2-[[methyl-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]amino]methyl]benzimidazole-5-sulfonamide

1-ethyl-N,N-dimethyl-2-[[methyl-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]amino]methyl]benzimidazole-5-sulfonamide (PubChem CID 56509386) has the molecular formula C19H25F3N6O2S and a molecular weight of 458.51 g/mol. Its IUPAC name is 1-ethyl-N,N-dimethyl-2-[[methyl-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]amino]methyl]benzimidazole-5-sulfonamide.

Molecular Properties

Compound Name1-ethyl-N,N-dimethyl-2-[[methyl-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]amino]methyl]benzimidazole-5-sulfonamide
PubChem CID56509386
Molecular FormulaC19H25F3N6O2S
Molecular Weight458.51 g/mol
Exact Mass458.17
IUPAC Name1-ethyl-N,N-dimethyl-2-[[methyl-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]amino]methyl]benzimidazole-5-sulfonamide
SMILESCCn1c(CN(C)Cc2nccn2CC(F)(F)F)nc2cc(S(=O)(=O)N(C)C)ccc21
InChIInChI=1S/C19H25F3N6O2S/c1-5-28-16-7-6-14(31(29,30)25(2)3)10-15(16)24-18(28)12-26(4)11-17-23-8-9-27(17)13-19(20,21)22/h6-10H,5,11-13H2,1-4H3
InChIKeyLAXZVTDAFQYTDE-UHFFFAOYSA-N
XLogP2.70
TPSA76.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.51
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-N,N-dimethyl-2-[[methyl-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]amino]methyl]benzimidazole-5-sulfonamide?
The IUPAC name of 1-ethyl-N,N-dimethyl-2-[[methyl-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]amino]methyl]benzimidazole-5-sulfonamide (CID 56509386) is 1-ethyl-N,N-dimethyl-2-[[methyl-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]amino]methyl]benzimidazole-5-sulfonamide.
What is the SMILES notation for 1-ethyl-N,N-dimethyl-2-[[methyl-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]amino]methyl]benzimidazole-5-sulfonamide?
The canonical SMILES for 1-ethyl-N,N-dimethyl-2-[[methyl-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]amino]methyl]benzimidazole-5-sulfonamide is CCn1c(CN(C)Cc2nccn2CC(F)(F)F)nc2cc(S(=O)(=O)N(C)C)ccc21.
What is the InChIKey of 1-ethyl-N,N-dimethyl-2-[[methyl-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]amino]methyl]benzimidazole-5-sulfonamide?
The InChIKey is LAXZVTDAFQYTDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F3N6O2S/c1-5-28-16-7-6-14(31(29,30)25(2)3)10-15(16)24-18(28)12-26(4)11-17-23-8-9-27(17)13-19(20,21)22/h6-10H,5,11-13H2,1-4H3.
What are the key properties of 1-ethyl-N,N-dimethyl-2-[[methyl-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]amino]methyl]benzimidazole-5-sulfonamide?
1-ethyl-N,N-dimethyl-2-[[methyl-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]amino]methyl]benzimidazole-5-sulfonamide has a molecular weight of 458.51 g/mol, XLogP of 2.70, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-N,N-dimethyl-2-[[methyl-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]amino]methyl]benzimidazole-5-sulfonamide is sourced from PubChem (CID 56509386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).