N-[(1R)-1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethyl]-2,4,6-trifluorobenzenesulfonamide

C18H15F6N3O2S — CID 59177226

IUPACN-[(1R)-1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethyl]-2,4,6-trifluorobenzenesulfonamide
SMILESCCn1c([C@@H](C)NS(=O)(=O)c2c(F)cc(F)cc2F)nc2ccc(C(F)(F)F)cc21
InChIInChI=1S/C18H15F6N3O2S/c1-3-27-15-6-10(18(22,23)24)4-5-14(15)25-17(27)9(2)26-30(28,29)16-12(20)7-11(19)8-13(16)21/h4-9,26H,3H2,1-2H3/t9-/m1/s1
InChIKeyMLWKTXXUFQXJGA-SECBINFHSA-N
MW451.39 g/mol
LogP4.53
Rot. Bonds5

About N-[(1R)-1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethyl]-2,4,6-trifluorobenzenesulfonamide

N-[(1R)-1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethyl]-2,4,6-trifluorobenzenesulfonamide (PubChem CID 59177226) has the molecular formula C18H15F6N3O2S and a molecular weight of 451.39 g/mol. Its IUPAC name is N-[(1R)-1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethyl]-2,4,6-trifluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[(1R)-1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethyl]-2,4,6-trifluorobenzenesulfonamide
PubChem CID59177226
Molecular FormulaC18H15F6N3O2S
Molecular Weight451.39 g/mol
Exact Mass451.08
IUPAC NameN-[(1R)-1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethyl]-2,4,6-trifluorobenzenesulfonamide
SMILESCCn1c([C@@H](C)NS(=O)(=O)c2c(F)cc(F)cc2F)nc2ccc(C(F)(F)F)cc21
InChIInChI=1S/C18H15F6N3O2S/c1-3-27-15-6-10(18(22,23)24)4-5-14(15)25-17(27)9(2)26-30(28,29)16-12(20)7-11(19)8-13(16)21/h4-9,26H,3H2,1-2H3/t9-/m1/s1
InChIKeyMLWKTXXUFQXJGA-SECBINFHSA-N
XLogP4.53
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.39
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethyl]-2,4,6-trifluorobenzenesulfonamide?
The IUPAC name of N-[(1R)-1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethyl]-2,4,6-trifluorobenzenesulfonamide (CID 59177226) is N-[(1R)-1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethyl]-2,4,6-trifluorobenzenesulfonamide.
What is the SMILES notation for N-[(1R)-1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethyl]-2,4,6-trifluorobenzenesulfonamide?
The canonical SMILES for N-[(1R)-1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethyl]-2,4,6-trifluorobenzenesulfonamide is CCn1c([C@@H](C)NS(=O)(=O)c2c(F)cc(F)cc2F)nc2ccc(C(F)(F)F)cc21.
What is the InChIKey of N-[(1R)-1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethyl]-2,4,6-trifluorobenzenesulfonamide?
The InChIKey is MLWKTXXUFQXJGA-SECBINFHSA-N. The full InChI is InChI=1S/C18H15F6N3O2S/c1-3-27-15-6-10(18(22,23)24)4-5-14(15)25-17(27)9(2)26-30(28,29)16-12(20)7-11(19)8-13(16)21/h4-9,26H,3H2,1-2H3/t9-/m1/s1.
What are the key properties of N-[(1R)-1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethyl]-2,4,6-trifluorobenzenesulfonamide?
N-[(1R)-1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethyl]-2,4,6-trifluorobenzenesulfonamide has a molecular weight of 451.39 g/mol, XLogP of 4.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethyl]-2,4,6-trifluorobenzenesulfonamide is sourced from PubChem (CID 59177226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).