3-cyano-N-[(1R)-1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethyl]benzenesulfonamide

C19H17F3N4O2S — CID 59177155

IUPAC3-cyano-N-[(1R)-1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethyl]benzenesulfonamide
SMILESCCn1c([C@@H](C)NS(=O)(=O)c2cccc(C#N)c2)nc2ccc(C(F)(F)F)cc21
InChIInChI=1S/C19H17F3N4O2S/c1-3-26-17-10-14(19(20,21)22)7-8-16(17)24-18(26)12(2)25-29(27,28)15-6-4-5-13(9-15)11-23/h4-10,12,25H,3H2,1-2H3/t12-/m1/s1
InChIKeyXMNQHBNCGQLYCC-GFCCVEGCSA-N
MW422.43 g/mol
LogP3.99
Rot. Bonds5

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

3-cyano-N-[(1R)-1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethyl]benzenesulfonamide (PubChem CID 59177155) has the molecular formula C19H17F3N4O2S and a molecular weight of 422.43 g/mol. Its IUPAC name is 3-cyano-N-[(1R)-1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name3-cyano-N-[(1R)-1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethyl]benzenesulfonamide
PubChem CID59177155
Molecular FormulaC19H17F3N4O2S
Molecular Weight422.43 g/mol
Exact Mass422.10
IUPAC Name3-cyano-N-[(1R)-1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethyl]benzenesulfonamide
SMILESCCn1c([C@@H](C)NS(=O)(=O)c2cccc(C#N)c2)nc2ccc(C(F)(F)F)cc21
InChIInChI=1S/C19H17F3N4O2S/c1-3-26-17-10-14(19(20,21)22)7-8-16(17)24-18(26)12(2)25-29(27,28)15-6-4-5-13(9-15)11-23/h4-10,12,25H,3H2,1-2H3/t12-/m1/s1
InChIKeyXMNQHBNCGQLYCC-GFCCVEGCSA-N
XLogP3.99
TPSA87.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.43
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[(1R)-1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethyl]benzenesulfonamide?
The IUPAC name of 3-cyano-N-[(1R)-1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethyl]benzenesulfonamide (CID 59177155) is 3-cyano-N-[(1R)-1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethyl]benzenesulfonamide.
What is the SMILES notation for 3-cyano-N-[(1R)-1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethyl]benzenesulfonamide?
The canonical SMILES for 3-cyano-N-[(1R)-1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethyl]benzenesulfonamide is CCn1c([C@@H](C)NS(=O)(=O)c2cccc(C#N)c2)nc2ccc(C(F)(F)F)cc21.
What is the InChIKey of 3-cyano-N-[(1R)-1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethyl]benzenesulfonamide?
The InChIKey is XMNQHBNCGQLYCC-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H17F3N4O2S/c1-3-26-17-10-14(19(20,21)22)7-8-16(17)24-18(26)12(2)25-29(27,28)15-6-4-5-13(9-15)11-23/h4-10,12,25H,3H2,1-2H3/t12-/m1/s1.
What are the key properties of 3-cyano-N-[(1R)-1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethyl]benzenesulfonamide?
3-cyano-N-[(1R)-1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethyl]benzenesulfonamide has a molecular weight of 422.43 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-[(1R)-1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethyl]benzenesulfonamide is sourced from PubChem (CID 59177155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).