[3-(dimethylcarbamoyl)-2-pyridinyl] trifluoromethanesulfonate

C9H9F3N2O4S — CID 154017837

IUPAC[3-(dimethylcarbamoyl)-2-pyridinyl] trifluoromethanesulfonate
SMILESCN(C)C(=O)c1cccnc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H9F3N2O4S/c1-14(2)8(15)6-4-3-5-13-7(6)18-19(16,17)9(10,11)12/h3-5H,1-2H3
InChIKeySUGSSOCZYNMRKQ-UHFFFAOYSA-N
MW298.24 g/mol
LogP1.01
Rot. Bonds3

About [3-(dimethylcarbamoyl)-2-pyridinyl] trifluoromethanesulfonate

[3-(dimethylcarbamoyl)-2-pyridinyl] trifluoromethanesulfonate (PubChem CID 154017837) has the molecular formula C9H9F3N2O4S and a molecular weight of 298.24 g/mol. Its IUPAC name is [3-(dimethylcarbamoyl)-2-pyridinyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3-(dimethylcarbamoyl)-2-pyridinyl] trifluoromethanesulfonate
PubChem CID154017837
Molecular FormulaC9H9F3N2O4S
Molecular Weight298.24 g/mol
Exact Mass298.02
IUPAC Name[3-(dimethylcarbamoyl)-2-pyridinyl] trifluoromethanesulfonate
SMILESCN(C)C(=O)c1cccnc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H9F3N2O4S/c1-14(2)8(15)6-4-3-5-13-7(6)18-19(16,17)9(10,11)12/h3-5H,1-2H3
InChIKeySUGSSOCZYNMRKQ-UHFFFAOYSA-N
XLogP1.01
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.24
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

3-(dimethylcarbamoyl)pyridine-2-sulfonyl fluoride
CID 139015622
(3-nitro-2-pyridinyl) trifluoromethanesulfonate
CID 3252111
2-[methyl-[2-(2,2,2-trifluoroethoxy)pyridine-3-carbonyl]amino]acetic acid
CID 99697580
2-(dimethylamino)-N,N-dimethylpyridine-3-carboxamide
CID 53015798
N-methyl-N-(2-phenylethyl)-2-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
CID 44775773
N,N-dimethyl-2-(2-methylpropyl)pyridine-3-carboxamide
CID 58286837
2-[ethyl-[2-(2,2,2-trifluoroethoxy)pyridine-3-carbonyl]amino]acetic acid
CID 120519705
N,N-dimethylmethanamine;4-(trifluoromethylsulfonyloxy)benzoic acid
CID 173103797
[3-(thiophen-2-ylmethyl)-2-pyridinyl] trifluoromethanesulfonate
CID 18182196
(2-chloro-3-pyridinyl) trifluoromethanesulfonate
CID 10967281
2-(1,1,1-trifluoropropan-2-yloxy)pyridine-3-carboxylic acid
CID 66275211
N,N-dimethyl-2-(sulfonylamino)pyridine-3-carboxamide
CID 141318752

Frequently Asked Questions

What is the IUPAC name of [3-(dimethylcarbamoyl)-2-pyridinyl] trifluoromethanesulfonate?
The IUPAC name of [3-(dimethylcarbamoyl)-2-pyridinyl] trifluoromethanesulfonate (CID 154017837) is [3-(dimethylcarbamoyl)-2-pyridinyl] trifluoromethanesulfonate.
What is the SMILES notation for [3-(dimethylcarbamoyl)-2-pyridinyl] trifluoromethanesulfonate?
The canonical SMILES for [3-(dimethylcarbamoyl)-2-pyridinyl] trifluoromethanesulfonate is CN(C)C(=O)c1cccnc1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [3-(dimethylcarbamoyl)-2-pyridinyl] trifluoromethanesulfonate?
The InChIKey is SUGSSOCZYNMRKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N2O4S/c1-14(2)8(15)6-4-3-5-13-7(6)18-19(16,17)9(10,11)12/h3-5H,1-2H3.
What are the key properties of [3-(dimethylcarbamoyl)-2-pyridinyl] trifluoromethanesulfonate?
[3-(dimethylcarbamoyl)-2-pyridinyl] trifluoromethanesulfonate has a molecular weight of 298.24 g/mol, XLogP of 1.01, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(dimethylcarbamoyl)-2-pyridinyl] trifluoromethanesulfonate is sourced from PubChem (CID 154017837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).