3-ethylsulfonyl-N,N-dimethyl-N'-[5-(trifluoromethyl)-2-pyridinyl]pyridine-4-carboximidamide

C16H17F3N4O2S — CID 166163649

IUPAC3-ethylsulfonyl-N,N-dimethyl-N'-[5-(trifluoromethyl)-2-pyridinyl]pyridine-4-carboximidamide
SMILESCCS(=O)(=O)c1cnccc1/C(=N/c1ccc(C(F)(F)F)cn1)N(C)C
InChIInChI=1S/C16H17F3N4O2S/c1-4-26(24,25)13-10-20-8-7-12(13)15(23(2)3)22-14-6-5-11(9-21-14)16(17,18)19/h5-10H,4H2,1-3H3/b22-15-
InChIKeyXJYHHOXDWUPZSY-JCMHNJIXSA-N
MW386.40 g/mol
LogP2.93
Rot. Bonds4

About 3-ethylsulfonyl-N,N-dimethyl-N'-[5-(trifluoromethyl)-2-pyridinyl]pyridine-4-carboximidamide

3-ethylsulfonyl-N,N-dimethyl-N'-[5-(trifluoromethyl)-2-pyridinyl]pyridine-4-carboximidamide (PubChem CID 166163649) has the molecular formula C16H17F3N4O2S and a molecular weight of 386.40 g/mol. Its IUPAC name is 3-ethylsulfonyl-N,N-dimethyl-N'-[5-(trifluoromethyl)-2-pyridinyl]pyridine-4-carboximidamide.

Molecular Properties

Compound Name3-ethylsulfonyl-N,N-dimethyl-N'-[5-(trifluoromethyl)-2-pyridinyl]pyridine-4-carboximidamide
PubChem CID166163649
Molecular FormulaC16H17F3N4O2S
Molecular Weight386.40 g/mol
Exact Mass386.10
IUPAC Name3-ethylsulfonyl-N,N-dimethyl-N'-[5-(trifluoromethyl)-2-pyridinyl]pyridine-4-carboximidamide
SMILESCCS(=O)(=O)c1cnccc1/C(=N/c1ccc(C(F)(F)F)cn1)N(C)C
InChIInChI=1S/C16H17F3N4O2S/c1-4-26(24,25)13-10-20-8-7-12(13)15(23(2)3)22-14-6-5-11(9-21-14)16(17,18)19/h5-10H,4H2,1-3H3/b22-15-
InChIKeyXJYHHOXDWUPZSY-JCMHNJIXSA-N
XLogP2.93
TPSA75.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-ethylsulfonyl-N,4-dimethyl-N-[4-(trifluoromethyl)phenyl]benzamide;3-ethylsulfonyl-N,5-dimethyl-N-[4-(trifluoromethyl)phenyl]pyridine-2-carboxamide;2-ethylsulfonyl-N,4-dimethyl-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide;3-ethylsulfonyl-N,5-dimethyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyridine-2-carboxamide;3-ethylsulfonyl-N-methyl-N-[5-(trifluoromethyl)-2-pyridinyl]pyridine-4-carboxamide
CID 167549474
2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-5-[5-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole
CID 154619153
2-ethylsulfonyl-1-fluoro-4-(trifluoromethyl)benzene
CID 157365281
2-[2-ethylsulfonyl-4-(trifluoromethyl)phenyl]-5-[5-(trifluoromethyl)-3-pyridinyl]-1,3-thiazole
CID 154619154
2-[2-ethylsulfonyl-4-(trifluoromethyl)phenyl]pyrimidin-5-ol
CID 129119909
2-methyl-N-pyridin-3-yl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propanamide
CID 59662666
2-(butylsulfamoyl)-2-methyl-N-[5-(trifluoromethyl)-2-pyridinyl]propanamide
CID 68730839
2-methyl-2-propan-2-ylsulfonyl-N-[5-(trifluoromethyl)-2-pyridinyl]propanamide
CID 59703999
3-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-6-methylpyridazine
CID 145380726
3-ethylsulfonyl-2-[5-(2-fluoro-4-pyridinyl)-1-methylimidazol-2-yl]-5-(trifluoromethyl)pyridine
CID 129040701
[2-[2-ethylsulfonyl-4-(trifluoromethyl)phenyl]pyrimidin-5-yl]methanol
CID 140939422
2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-5-[4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole
CID 154619151

Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfonyl-N,N-dimethyl-N'-[5-(trifluoromethyl)-2-pyridinyl]pyridine-4-carboximidamide?
The IUPAC name of 3-ethylsulfonyl-N,N-dimethyl-N'-[5-(trifluoromethyl)-2-pyridinyl]pyridine-4-carboximidamide (CID 166163649) is 3-ethylsulfonyl-N,N-dimethyl-N'-[5-(trifluoromethyl)-2-pyridinyl]pyridine-4-carboximidamide.
What is the SMILES notation for 3-ethylsulfonyl-N,N-dimethyl-N'-[5-(trifluoromethyl)-2-pyridinyl]pyridine-4-carboximidamide?
The canonical SMILES for 3-ethylsulfonyl-N,N-dimethyl-N'-[5-(trifluoromethyl)-2-pyridinyl]pyridine-4-carboximidamide is CCS(=O)(=O)c1cnccc1/C(=N/c1ccc(C(F)(F)F)cn1)N(C)C.
What is the InChIKey of 3-ethylsulfonyl-N,N-dimethyl-N'-[5-(trifluoromethyl)-2-pyridinyl]pyridine-4-carboximidamide?
The InChIKey is XJYHHOXDWUPZSY-JCMHNJIXSA-N. The full InChI is InChI=1S/C16H17F3N4O2S/c1-4-26(24,25)13-10-20-8-7-12(13)15(23(2)3)22-14-6-5-11(9-21-14)16(17,18)19/h5-10H,4H2,1-3H3/b22-15-.
What are the key properties of 3-ethylsulfonyl-N,N-dimethyl-N'-[5-(trifluoromethyl)-2-pyridinyl]pyridine-4-carboximidamide?
3-ethylsulfonyl-N,N-dimethyl-N'-[5-(trifluoromethyl)-2-pyridinyl]pyridine-4-carboximidamide has a molecular weight of 386.40 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfonyl-N,N-dimethyl-N'-[5-(trifluoromethyl)-2-pyridinyl]pyridine-4-carboximidamide is sourced from PubChem (CID 166163649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).