3-cyano-N-[2-[4-(trifluoromethyl)-2-pyridinyl]ethyl]propane-1-sulfonamide

C12H14F3N3O2S — CID 127264891

IUPAC3-cyano-N-[2-[4-(trifluoromethyl)-2-pyridinyl]ethyl]propane-1-sulfonamide
SMILESN#CCCCS(=O)(=O)NCCc1cc(C(F)(F)F)ccn1
InChIInChI=1S/C12H14F3N3O2S/c13-12(14,15)10-3-6-17-11(9-10)4-7-18-21(19,20)8-2-1-5-16/h3,6,9,18H,1-2,4,7-8H2
InChIKeyHDPMIPJFVFLBPW-UHFFFAOYSA-N
MW321.32 g/mol
LogP1.87
Rot. Bonds7

About 3-cyano-N-[2-[4-(trifluoromethyl)-2-pyridinyl]ethyl]propane-1-sulfonamide

3-cyano-N-[2-[4-(trifluoromethyl)-2-pyridinyl]ethyl]propane-1-sulfonamide (PubChem CID 127264891) has the molecular formula C12H14F3N3O2S and a molecular weight of 321.32 g/mol. Its IUPAC name is 3-cyano-N-[2-[4-(trifluoromethyl)-2-pyridinyl]ethyl]propane-1-sulfonamide.

Molecular Properties

Compound Name3-cyano-N-[2-[4-(trifluoromethyl)-2-pyridinyl]ethyl]propane-1-sulfonamide
PubChem CID127264891
Molecular FormulaC12H14F3N3O2S
Molecular Weight321.32 g/mol
Exact Mass321.08
IUPAC Name3-cyano-N-[2-[4-(trifluoromethyl)-2-pyridinyl]ethyl]propane-1-sulfonamide
SMILESN#CCCCS(=O)(=O)NCCc1cc(C(F)(F)F)ccn1
InChIInChI=1S/C12H14F3N3O2S/c13-12(14,15)10-3-6-17-11(9-10)4-7-18-21(19,20)8-2-1-5-16/h3,6,9,18H,1-2,4,7-8H2
InChIKeyHDPMIPJFVFLBPW-UHFFFAOYSA-N
XLogP1.87
TPSA82.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.32
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[2-[4-(trifluoromethyl)-2-pyridinyl]ethyl]propane-1-sulfonamide?
The IUPAC name of 3-cyano-N-[2-[4-(trifluoromethyl)-2-pyridinyl]ethyl]propane-1-sulfonamide (CID 127264891) is 3-cyano-N-[2-[4-(trifluoromethyl)-2-pyridinyl]ethyl]propane-1-sulfonamide.
What is the SMILES notation for 3-cyano-N-[2-[4-(trifluoromethyl)-2-pyridinyl]ethyl]propane-1-sulfonamide?
The canonical SMILES for 3-cyano-N-[2-[4-(trifluoromethyl)-2-pyridinyl]ethyl]propane-1-sulfonamide is N#CCCCS(=O)(=O)NCCc1cc(C(F)(F)F)ccn1.
What is the InChIKey of 3-cyano-N-[2-[4-(trifluoromethyl)-2-pyridinyl]ethyl]propane-1-sulfonamide?
The InChIKey is HDPMIPJFVFLBPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N3O2S/c13-12(14,15)10-3-6-17-11(9-10)4-7-18-21(19,20)8-2-1-5-16/h3,6,9,18H,1-2,4,7-8H2.
What are the key properties of 3-cyano-N-[2-[4-(trifluoromethyl)-2-pyridinyl]ethyl]propane-1-sulfonamide?
3-cyano-N-[2-[4-(trifluoromethyl)-2-pyridinyl]ethyl]propane-1-sulfonamide has a molecular weight of 321.32 g/mol, XLogP of 1.87, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-[2-[4-(trifluoromethyl)-2-pyridinyl]ethyl]propane-1-sulfonamide is sourced from PubChem (CID 127264891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).