N-[oxan-4-yl(pyridin-3-yl)methyl]-2-(trifluoromethyl)benzenesulfonamide

C18H19F3N2O3S — CID 91629859

IUPACN-[oxan-4-yl(pyridin-3-yl)methyl]-2-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(NC(c1cccnc1)C1CCOCC1)c1ccccc1C(F)(F)F
InChIInChI=1S/C18H19F3N2O3S/c19-18(20,21)15-5-1-2-6-16(15)27(24,25)23-17(13-7-10-26-11-8-13)14-4-3-9-22-12-14/h1-6,9,12-13,17,23H,7-8,10-11H2
InChIKeyISZMDVYNMWYXLO-UHFFFAOYSA-N
MW400.42 g/mol
LogP3.55
Rot. Bonds5

About N-[oxan-4-yl(pyridin-3-yl)methyl]-2-(trifluoromethyl)benzenesulfonamide

N-[oxan-4-yl(pyridin-3-yl)methyl]-2-(trifluoromethyl)benzenesulfonamide (PubChem CID 91629859) has the molecular formula C18H19F3N2O3S and a molecular weight of 400.42 g/mol. Its IUPAC name is N-[oxan-4-yl(pyridin-3-yl)methyl]-2-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[oxan-4-yl(pyridin-3-yl)methyl]-2-(trifluoromethyl)benzenesulfonamide
PubChem CID91629859
Molecular FormulaC18H19F3N2O3S
Molecular Weight400.42 g/mol
Exact Mass400.11
IUPAC NameN-[oxan-4-yl(pyridin-3-yl)methyl]-2-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(NC(c1cccnc1)C1CCOCC1)c1ccccc1C(F)(F)F
InChIInChI=1S/C18H19F3N2O3S/c19-18(20,21)15-5-1-2-6-16(15)27(24,25)23-17(13-7-10-26-11-8-13)14-4-3-9-22-12-14/h1-6,9,12-13,17,23H,7-8,10-11H2
InChIKeyISZMDVYNMWYXLO-UHFFFAOYSA-N
XLogP3.55
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.42
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-morpholin-4-yl-2-pyridin-3-ylethyl)benzenesulfonamide
CID 6710499
trans-N-(4-((R)-1-amino-2-(2,5-difluorophenyl)ethyl)cyclohexyl)-N-methylpyridine-3-sulfonamide
CID 53318856
3-[1-(4-Fluorophenyl)sulfonylpiperidin-2-yl]pyridine
CID 2894220
[(S)-(3-pyridyl)(tetrahydro-4H-pyran-4-yl)methyl](3,3,3-trifluoropropylsulfonyl)amine
CID 100702856
2-[[(2R,4S)-2-ethoxy-4-phenyl-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyridin-1-yl]sulfonyl]pyridine
CID 102031753
(3S)-2-[(5-fluoro-3-pyridinyl)sulfonyl]-3-phenyl-7-oxa-2-azaspiro[3.5]nonane
CID 129347964
N-((4-phenyltetrahydro-2H-pyran-4-yl)methyl)pyridine-3-sulfonamide
CID 45561177
3-(phenylsulfonyl)-N-(pyridin-3-yl(tetrahydro-2H-pyran-4-yl)methyl)propanamide
CID 91629759
(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
4-(2,5-dioxopyrrolidin-1-yl)-N-(pyridin-3-yl(tetrahydro-2H-pyran-4-yl)methyl)benzenesulfonamide
CID 91629869
1-(Benzenesulfonyl)-N-(oxan-4-YL)-N-[(pyridin-3-YL)methyl]piperidin-4-amine
CID 91906106

Frequently Asked Questions

What is the IUPAC name of N-[oxan-4-yl(pyridin-3-yl)methyl]-2-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[oxan-4-yl(pyridin-3-yl)methyl]-2-(trifluoromethyl)benzenesulfonamide (CID 91629859) is N-[oxan-4-yl(pyridin-3-yl)methyl]-2-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[oxan-4-yl(pyridin-3-yl)methyl]-2-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[oxan-4-yl(pyridin-3-yl)methyl]-2-(trifluoromethyl)benzenesulfonamide is O=S(=O)(NC(c1cccnc1)C1CCOCC1)c1ccccc1C(F)(F)F.
What is the InChIKey of N-[oxan-4-yl(pyridin-3-yl)methyl]-2-(trifluoromethyl)benzenesulfonamide?
The InChIKey is ISZMDVYNMWYXLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N2O3S/c19-18(20,21)15-5-1-2-6-16(15)27(24,25)23-17(13-7-10-26-11-8-13)14-4-3-9-22-12-14/h1-6,9,12-13,17,23H,7-8,10-11H2.
What are the key properties of N-[oxan-4-yl(pyridin-3-yl)methyl]-2-(trifluoromethyl)benzenesulfonamide?
N-[oxan-4-yl(pyridin-3-yl)methyl]-2-(trifluoromethyl)benzenesulfonamide has a molecular weight of 400.42 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[oxan-4-yl(pyridin-3-yl)methyl]-2-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 91629859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).