N-[[1-[1-oxido-6-(trifluoromethyl)quinazolin-1-ium-4-yl]piperidin-3-yl]methyl]methanesulfonamide

C16H19F3N4O3S — CID 151231360

IUPACN-[[1-[1-oxido-6-(trifluoromethyl)quinazolin-1-ium-4-yl]piperidin-3-yl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NCC1CCCN(c2nc[n+]([O-])c3ccc(C(F)(F)F)cc23)C1
InChIInChI=1S/C16H19F3N4O3S/c1-27(25,26)21-8-11-3-2-6-22(9-11)15-13-7-12(16(17,18)19)4-5-14(13)23(24)10-20-15/h4-5,7,10-11,21H,2-3,6,8-9H2,1H3
InChIKeyNOIWSXRAKGUIGL-UHFFFAOYSA-N
MW404.41 g/mol
LogP1.65
Rot. Bonds4

About N-[[1-[1-oxido-6-(trifluoromethyl)quinazolin-1-ium-4-yl]piperidin-3-yl]methyl]methanesulfonamide

N-[[1-[1-oxido-6-(trifluoromethyl)quinazolin-1-ium-4-yl]piperidin-3-yl]methyl]methanesulfonamide (PubChem CID 151231360) has the molecular formula C16H19F3N4O3S and a molecular weight of 404.41 g/mol. Its IUPAC name is N-[[1-[1-oxido-6-(trifluoromethyl)quinazolin-1-ium-4-yl]piperidin-3-yl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[1-[1-oxido-6-(trifluoromethyl)quinazolin-1-ium-4-yl]piperidin-3-yl]methyl]methanesulfonamide
PubChem CID151231360
Molecular FormulaC16H19F3N4O3S
Molecular Weight404.41 g/mol
Exact Mass404.11
IUPAC NameN-[[1-[1-oxido-6-(trifluoromethyl)quinazolin-1-ium-4-yl]piperidin-3-yl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NCC1CCCN(c2nc[n+]([O-])c3ccc(C(F)(F)F)cc23)C1
InChIInChI=1S/C16H19F3N4O3S/c1-27(25,26)21-8-11-3-2-6-22(9-11)15-13-7-12(16(17,18)19)4-5-14(13)23(24)10-20-15/h4-5,7,10-11,21H,2-3,6,8-9H2,1H3
InChIKeyNOIWSXRAKGUIGL-UHFFFAOYSA-N
XLogP1.65
TPSA89.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.41
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[1-oxido-6-(trifluoromethyl)quinazolin-1-ium-4-yl]piperidin-3-yl]methyl]methanesulfonamide?
The IUPAC name of N-[[1-[1-oxido-6-(trifluoromethyl)quinazolin-1-ium-4-yl]piperidin-3-yl]methyl]methanesulfonamide (CID 151231360) is N-[[1-[1-oxido-6-(trifluoromethyl)quinazolin-1-ium-4-yl]piperidin-3-yl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[1-[1-oxido-6-(trifluoromethyl)quinazolin-1-ium-4-yl]piperidin-3-yl]methyl]methanesulfonamide?
The canonical SMILES for N-[[1-[1-oxido-6-(trifluoromethyl)quinazolin-1-ium-4-yl]piperidin-3-yl]methyl]methanesulfonamide is CS(=O)(=O)NCC1CCCN(c2nc[n+]([O-])c3ccc(C(F)(F)F)cc23)C1.
What is the InChIKey of N-[[1-[1-oxido-6-(trifluoromethyl)quinazolin-1-ium-4-yl]piperidin-3-yl]methyl]methanesulfonamide?
The InChIKey is NOIWSXRAKGUIGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N4O3S/c1-27(25,26)21-8-11-3-2-6-22(9-11)15-13-7-12(16(17,18)19)4-5-14(13)23(24)10-20-15/h4-5,7,10-11,21H,2-3,6,8-9H2,1H3.
What are the key properties of N-[[1-[1-oxido-6-(trifluoromethyl)quinazolin-1-ium-4-yl]piperidin-3-yl]methyl]methanesulfonamide?
N-[[1-[1-oxido-6-(trifluoromethyl)quinazolin-1-ium-4-yl]piperidin-3-yl]methyl]methanesulfonamide has a molecular weight of 404.41 g/mol, XLogP of 1.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[1-oxido-6-(trifluoromethyl)quinazolin-1-ium-4-yl]piperidin-3-yl]methyl]methanesulfonamide is sourced from PubChem (CID 151231360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).