3,3,3-trifluoro-N-[(S)-oxan-4-yl(pyridin-3-yl)methyl]propane-1-sulfonamide

C14H19F3N2O3S — CID 100702856

IUPAC3,3,3-trifluoro-N-[(S)-oxan-4-yl(pyridin-3-yl)methyl]propane-1-sulfonamide
SMILESO=S(=O)(CCC(F)(F)F)N[C@H](c1cccnc1)C1CCOCC1
InChIInChI=1S/C14H19F3N2O3S/c15-14(16,17)5-9-23(20,21)19-13(11-3-7-22-8-4-11)12-2-1-6-18-10-12/h1-2,6,10-11,13,19H,3-5,7-9H2/t13-/m0/s1
InChIKeyYOHQKHNDLGYFJN-ZDUSSCGKSA-N
MW352.38 g/mol
LogP2.42
Rot. Bonds6

About 3,3,3-trifluoro-N-[(S)-oxan-4-yl(pyridin-3-yl)methyl]propane-1-sulfonamide

3,3,3-trifluoro-N-[(S)-oxan-4-yl(pyridin-3-yl)methyl]propane-1-sulfonamide (PubChem CID 100702856) has the molecular formula C14H19F3N2O3S and a molecular weight of 352.38 g/mol. Its IUPAC name is 3,3,3-trifluoro-N-[(S)-oxan-4-yl(pyridin-3-yl)methyl]propane-1-sulfonamide.

Molecular Properties

Compound Name3,3,3-trifluoro-N-[(S)-oxan-4-yl(pyridin-3-yl)methyl]propane-1-sulfonamide
PubChem CID100702856
Molecular FormulaC14H19F3N2O3S
Molecular Weight352.38 g/mol
Exact Mass352.11
IUPAC Name3,3,3-trifluoro-N-[(S)-oxan-4-yl(pyridin-3-yl)methyl]propane-1-sulfonamide
SMILESO=S(=O)(CCC(F)(F)F)N[C@H](c1cccnc1)C1CCOCC1
InChIInChI=1S/C14H19F3N2O3S/c15-14(16,17)5-9-23(20,21)19-13(11-3-7-22-8-4-11)12-2-1-6-18-10-12/h1-2,6,10-11,13,19H,3-5,7-9H2/t13-/m0/s1
InChIKeyYOHQKHNDLGYFJN-ZDUSSCGKSA-N
XLogP2.42
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.38
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-((3S,4S)-4-(4-(6-fluoropyridin-3-yl)phenyl)tetrahydrofuran-3-yl)propane-2-sulfonamide
CID 16718565
N-((3S,4S)-4-(4-(5-fluoropyridin-3-yl)phenyl)tetrahydrofuran-3-yl)propane-2-sulfonamide
CID 52947618
N-((3S,4S)-4-(4-(5-fluoropyridin-2-yl)phenyl)tetrahydrofuran-3-yl)propane-2-sulfonamide
CID 52948827
2-(Oxolan-3-yl)-1-(pyridin-3-yl)ethan-1-amine
CID 22992279
N-(pyridin-3-yl(tetrahydro-2H-pyran-4-yl)methyl)-2-(trifluoromethyl)benzenesulfonamide
CID 91629859
4-Methoxy-1-(pyridin-3-yl)butan-1-amine
CID 21156658
1-(methylsulfonyl)-N-(pyridin-3-yl(tetrahydro-2H-pyran-4-yl)methyl)piperidine-4-carboxamide
CID 91629757
2-(cyclopentylthio)-N-(pyridin-3-yl(tetrahydro-2H-pyran-4-yl)methyl)acetamide
CID 91629793
(E)-2-phenyl-N-(pyridin-3-yl(tetrahydro-2H-pyran-4-yl)methyl)ethenesulfonamide
CID 91629842
1-phenyl-N-(pyridin-3-yl(tetrahydro-2H-pyran-4-yl)methyl)methanesulfonamide
CID 91629855
[(S)-(3-pyridyl)(tetrahydro-4H-pyran-4-yl)methyl](3-pyridylsulfonyl)amine
CID 100702172
N-[1-(oxan-4-yl)-4-pyridin-3-ylpyrrolidin-3-yl]ethanesulfonamide
CID 156602316

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-N-[(S)-oxan-4-yl(pyridin-3-yl)methyl]propane-1-sulfonamide?
The IUPAC name of 3,3,3-trifluoro-N-[(S)-oxan-4-yl(pyridin-3-yl)methyl]propane-1-sulfonamide (CID 100702856) is 3,3,3-trifluoro-N-[(S)-oxan-4-yl(pyridin-3-yl)methyl]propane-1-sulfonamide.
What is the SMILES notation for 3,3,3-trifluoro-N-[(S)-oxan-4-yl(pyridin-3-yl)methyl]propane-1-sulfonamide?
The canonical SMILES for 3,3,3-trifluoro-N-[(S)-oxan-4-yl(pyridin-3-yl)methyl]propane-1-sulfonamide is O=S(=O)(CCC(F)(F)F)N[C@H](c1cccnc1)C1CCOCC1.
What is the InChIKey of 3,3,3-trifluoro-N-[(S)-oxan-4-yl(pyridin-3-yl)methyl]propane-1-sulfonamide?
The InChIKey is YOHQKHNDLGYFJN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H19F3N2O3S/c15-14(16,17)5-9-23(20,21)19-13(11-3-7-22-8-4-11)12-2-1-6-18-10-12/h1-2,6,10-11,13,19H,3-5,7-9H2/t13-/m0/s1.
What are the key properties of 3,3,3-trifluoro-N-[(S)-oxan-4-yl(pyridin-3-yl)methyl]propane-1-sulfonamide?
3,3,3-trifluoro-N-[(S)-oxan-4-yl(pyridin-3-yl)methyl]propane-1-sulfonamide has a molecular weight of 352.38 g/mol, XLogP of 2.42, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-N-[(S)-oxan-4-yl(pyridin-3-yl)methyl]propane-1-sulfonamide is sourced from PubChem (CID 100702856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).