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

C17H17F3N4O2S — CID 59177057

IUPACN-[(1R)-1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethyl]pyridine-3-sulfonamide
SMILESCCn1c([C@@H](C)NS(=O)(=O)c2cccnc2)nc2ccc(C(F)(F)F)cc21
InChIInChI=1S/C17H17F3N4O2S/c1-3-24-15-9-12(17(18,19)20)6-7-14(15)22-16(24)11(2)23-27(25,26)13-5-4-8-21-10-13/h4-11,23H,3H2,1-2H3/t11-/m1/s1
InChIKeyKJFJNOQRMGDJEA-LLVKDONJSA-N
MW398.41 g/mol
LogP3.51
Rot. Bonds5

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

N-[(1R)-1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethyl]pyridine-3-sulfonamide (PubChem CID 59177057) has the molecular formula C17H17F3N4O2S and a molecular weight of 398.41 g/mol. Its IUPAC name is N-[(1R)-1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethyl]pyridine-3-sulfonamide.

Molecular Properties

Compound NameN-[(1R)-1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethyl]pyridine-3-sulfonamide
PubChem CID59177057
Molecular FormulaC17H17F3N4O2S
Molecular Weight398.41 g/mol
Exact Mass398.10
IUPAC NameN-[(1R)-1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethyl]pyridine-3-sulfonamide
SMILESCCn1c([C@@H](C)NS(=O)(=O)c2cccnc2)nc2ccc(C(F)(F)F)cc21
InChIInChI=1S/C17H17F3N4O2S/c1-3-24-15-9-12(17(18,19)20)6-7-14(15)22-16(24)11(2)23-27(25,26)13-5-4-8-21-10-13/h4-11,23H,3H2,1-2H3/t11-/m1/s1
InChIKeyKJFJNOQRMGDJEA-LLVKDONJSA-N
XLogP3.51
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.41
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethyl]pyridine-3-sulfonamide?
The IUPAC name of N-[(1R)-1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethyl]pyridine-3-sulfonamide (CID 59177057) is N-[(1R)-1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethyl]pyridine-3-sulfonamide.
What is the SMILES notation for N-[(1R)-1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethyl]pyridine-3-sulfonamide?
The canonical SMILES for N-[(1R)-1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethyl]pyridine-3-sulfonamide is CCn1c([C@@H](C)NS(=O)(=O)c2cccnc2)nc2ccc(C(F)(F)F)cc21.
What is the InChIKey of N-[(1R)-1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethyl]pyridine-3-sulfonamide?
The InChIKey is KJFJNOQRMGDJEA-LLVKDONJSA-N. The full InChI is InChI=1S/C17H17F3N4O2S/c1-3-24-15-9-12(17(18,19)20)6-7-14(15)22-16(24)11(2)23-27(25,26)13-5-4-8-21-10-13/h4-11,23H,3H2,1-2H3/t11-/m1/s1.
What are the key properties of N-[(1R)-1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethyl]pyridine-3-sulfonamide?
N-[(1R)-1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethyl]pyridine-3-sulfonamide has a molecular weight of 398.41 g/mol, XLogP of 3.51, 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]pyridine-3-sulfonamide is sourced from PubChem (CID 59177057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).