N-[(1R)-1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethyl]-1,3-dimethylpyrazole-4-sulfonamide

C17H20F3N5O2S — CID 59177085

IUPACN-[(1R)-1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethyl]-1,3-dimethylpyrazole-4-sulfonamide
SMILESCCn1c([C@@H](C)NS(=O)(=O)c2cn(C)nc2C)nc2ccc(C(F)(F)F)cc21
InChIInChI=1S/C17H20F3N5O2S/c1-5-25-14-8-12(17(18,19)20)6-7-13(14)21-16(25)11(3)23-28(26,27)15-9-24(4)22-10(15)2/h6-9,11,23H,5H2,1-4H3/t11-/m1/s1
InChIKeyAYLZRUGFUURHLG-LLVKDONJSA-N
MW415.44 g/mol
LogP3.16
Rot. Bonds5

About N-[(1R)-1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethyl]-1,3-dimethylpyrazole-4-sulfonamide

N-[(1R)-1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethyl]-1,3-dimethylpyrazole-4-sulfonamide (PubChem CID 59177085) has the molecular formula C17H20F3N5O2S and a molecular weight of 415.44 g/mol. Its IUPAC name is N-[(1R)-1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethyl]-1,3-dimethylpyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-[(1R)-1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethyl]-1,3-dimethylpyrazole-4-sulfonamide
PubChem CID59177085
Molecular FormulaC17H20F3N5O2S
Molecular Weight415.44 g/mol
Exact Mass415.13
IUPAC NameN-[(1R)-1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethyl]-1,3-dimethylpyrazole-4-sulfonamide
SMILESCCn1c([C@@H](C)NS(=O)(=O)c2cn(C)nc2C)nc2ccc(C(F)(F)F)cc21
InChIInChI=1S/C17H20F3N5O2S/c1-5-25-14-8-12(17(18,19)20)6-7-13(14)21-16(25)11(3)23-28(26,27)15-9-24(4)22-10(15)2/h6-9,11,23H,5H2,1-4H3/t11-/m1/s1
InChIKeyAYLZRUGFUURHLG-LLVKDONJSA-N
XLogP3.16
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.44
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethyl]-1,3-dimethylpyrazole-4-sulfonamide?
The IUPAC name of N-[(1R)-1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethyl]-1,3-dimethylpyrazole-4-sulfonamide (CID 59177085) is N-[(1R)-1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethyl]-1,3-dimethylpyrazole-4-sulfonamide.
What is the SMILES notation for N-[(1R)-1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethyl]-1,3-dimethylpyrazole-4-sulfonamide?
The canonical SMILES for N-[(1R)-1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethyl]-1,3-dimethylpyrazole-4-sulfonamide is CCn1c([C@@H](C)NS(=O)(=O)c2cn(C)nc2C)nc2ccc(C(F)(F)F)cc21.
What is the InChIKey of N-[(1R)-1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethyl]-1,3-dimethylpyrazole-4-sulfonamide?
The InChIKey is AYLZRUGFUURHLG-LLVKDONJSA-N. The full InChI is InChI=1S/C17H20F3N5O2S/c1-5-25-14-8-12(17(18,19)20)6-7-13(14)21-16(25)11(3)23-28(26,27)15-9-24(4)22-10(15)2/h6-9,11,23H,5H2,1-4H3/t11-/m1/s1.
What are the key properties of N-[(1R)-1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethyl]-1,3-dimethylpyrazole-4-sulfonamide?
N-[(1R)-1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethyl]-1,3-dimethylpyrazole-4-sulfonamide has a molecular weight of 415.44 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethyl]-1,3-dimethylpyrazole-4-sulfonamide is sourced from PubChem (CID 59177085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).