2-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methylamino]pyridine-3-sulfonamide

C18H20F3N3O3S — CID 139000508

IUPAC2-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methylamino]pyridine-3-sulfonamide
SMILESNS(=O)(=O)c1cccnc1NCC1(c2cccc(C(F)(F)F)c2)CCOCC1
InChIInChI=1S/C18H20F3N3O3S/c19-18(20,21)14-4-1-3-13(11-14)17(6-9-27-10-7-17)12-24-16-15(28(22,25)26)5-2-8-23-16/h1-5,8,11H,6-7,9-10,12H2,(H,23,24)(H2,22,25,26)
InChIKeyLGNGMQIYVJJYKM-UHFFFAOYSA-N
MW415.44 g/mol
LogP2.91
Rot. Bonds5

About 2-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methylamino]pyridine-3-sulfonamide

2-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methylamino]pyridine-3-sulfonamide (PubChem CID 139000508) has the molecular formula C18H20F3N3O3S and a molecular weight of 415.44 g/mol. Its IUPAC name is 2-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methylamino]pyridine-3-sulfonamide.

Molecular Properties

Compound Name2-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methylamino]pyridine-3-sulfonamide
PubChem CID139000508
Molecular FormulaC18H20F3N3O3S
Molecular Weight415.44 g/mol
Exact Mass415.12
IUPAC Name2-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methylamino]pyridine-3-sulfonamide
SMILESNS(=O)(=O)c1cccnc1NCC1(c2cccc(C(F)(F)F)c2)CCOCC1
InChIInChI=1S/C18H20F3N3O3S/c19-18(20,21)14-4-1-3-13(11-14)17(6-9-27-10-7-17)12-24-16-15(28(22,25)26)5-2-8-23-16/h1-5,8,11H,6-7,9-10,12H2,(H,23,24)(H2,22,25,26)
InChIKeyLGNGMQIYVJJYKM-UHFFFAOYSA-N
XLogP2.91
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.44
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methylamino]pyridine-3-sulfonamide?
The IUPAC name of 2-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methylamino]pyridine-3-sulfonamide (CID 139000508) is 2-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methylamino]pyridine-3-sulfonamide.
What is the SMILES notation for 2-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methylamino]pyridine-3-sulfonamide?
The canonical SMILES for 2-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methylamino]pyridine-3-sulfonamide is NS(=O)(=O)c1cccnc1NCC1(c2cccc(C(F)(F)F)c2)CCOCC1.
What is the InChIKey of 2-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methylamino]pyridine-3-sulfonamide?
The InChIKey is LGNGMQIYVJJYKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N3O3S/c19-18(20,21)14-4-1-3-13(11-14)17(6-9-27-10-7-17)12-24-16-15(28(22,25)26)5-2-8-23-16/h1-5,8,11H,6-7,9-10,12H2,(H,23,24)(H2,22,25,26).
What are the key properties of 2-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methylamino]pyridine-3-sulfonamide?
2-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methylamino]pyridine-3-sulfonamide has a molecular weight of 415.44 g/mol, XLogP of 2.91, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methylamino]pyridine-3-sulfonamide is sourced from PubChem (CID 139000508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).