N-[(1R)-1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethyl]-1-oxidopyridin-1-ium-4-sulfonamide

C17H17F3N4O3S — CID 59177112

IUPACN-[(1R)-1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethyl]-1-oxidopyridin-1-ium-4-sulfonamide
SMILESCCn1c([C@@H](C)NS(=O)(=O)c2cc[n+]([O-])cc2)nc2ccc(C(F)(F)F)cc21
InChIInChI=1S/C17H17F3N4O3S/c1-3-24-15-10-12(17(18,19)20)4-5-14(15)21-16(24)11(2)22-28(26,27)13-6-8-23(25)9-7-13/h4-11,22H,3H2,1-2H3/t11-/m1/s1
InChIKeyYIDZSRJIDLZAKR-LLVKDONJSA-N
MW414.41 g/mol
LogP2.75
Rot. Bonds5

About N-[(1R)-1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethyl]-1-oxidopyridin-1-ium-4-sulfonamide

N-[(1R)-1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethyl]-1-oxidopyridin-1-ium-4-sulfonamide (PubChem CID 59177112) has the molecular formula C17H17F3N4O3S and a molecular weight of 414.41 g/mol. Its IUPAC name is N-[(1R)-1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethyl]-1-oxidopyridin-1-ium-4-sulfonamide.

Molecular Properties

Compound NameN-[(1R)-1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethyl]-1-oxidopyridin-1-ium-4-sulfonamide
PubChem CID59177112
Molecular FormulaC17H17F3N4O3S
Molecular Weight414.41 g/mol
Exact Mass414.10
IUPAC NameN-[(1R)-1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethyl]-1-oxidopyridin-1-ium-4-sulfonamide
SMILESCCn1c([C@@H](C)NS(=O)(=O)c2cc[n+]([O-])cc2)nc2ccc(C(F)(F)F)cc21
InChIInChI=1S/C17H17F3N4O3S/c1-3-24-15-10-12(17(18,19)20)4-5-14(15)21-16(24)11(2)22-28(26,27)13-6-8-23(25)9-7-13/h4-11,22H,3H2,1-2H3/t11-/m1/s1
InChIKeyYIDZSRJIDLZAKR-LLVKDONJSA-N
XLogP2.75
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.41
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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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-oxidopyridin-1-ium-4-sulfonamide?
The IUPAC name of N-[(1R)-1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethyl]-1-oxidopyridin-1-ium-4-sulfonamide (CID 59177112) is N-[(1R)-1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethyl]-1-oxidopyridin-1-ium-4-sulfonamide.
What is the SMILES notation for N-[(1R)-1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethyl]-1-oxidopyridin-1-ium-4-sulfonamide?
The canonical SMILES for N-[(1R)-1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethyl]-1-oxidopyridin-1-ium-4-sulfonamide is CCn1c([C@@H](C)NS(=O)(=O)c2cc[n+]([O-])cc2)nc2ccc(C(F)(F)F)cc21.
What is the InChIKey of N-[(1R)-1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethyl]-1-oxidopyridin-1-ium-4-sulfonamide?
The InChIKey is YIDZSRJIDLZAKR-LLVKDONJSA-N. The full InChI is InChI=1S/C17H17F3N4O3S/c1-3-24-15-10-12(17(18,19)20)4-5-14(15)21-16(24)11(2)22-28(26,27)13-6-8-23(25)9-7-13/h4-11,22H,3H2,1-2H3/t11-/m1/s1.
What are the key properties of N-[(1R)-1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethyl]-1-oxidopyridin-1-ium-4-sulfonamide?
N-[(1R)-1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethyl]-1-oxidopyridin-1-ium-4-sulfonamide has a molecular weight of 414.41 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethyl]-1-oxidopyridin-1-ium-4-sulfonamide is sourced from PubChem (CID 59177112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).