2-[1-[2-oxo-6-(trifluoromethyl)-1H-quinazolin-4-yl]piperidin-3-yl]ethanesulfonamide

C16H19F3N4O3S — CID 168791225

IUPAC2-[1-[2-oxo-6-(trifluoromethyl)-1H-quinazolin-4-yl]piperidin-3-yl]ethanesulfonamide
SMILESNS(=O)(=O)CCC1CCCN(c2nc(=O)[nH]c3ccc(C(F)(F)F)cc23)C1
InChIInChI=1S/C16H19F3N4O3S/c17-16(18,19)11-3-4-13-12(8-11)14(22-15(24)21-13)23-6-1-2-10(9-23)5-7-27(20,25)26/h3-4,8,10H,1-2,5-7,9H2,(H2,20,25,26)(H,21,22,24)
InChIKeyLAEGHLJGEUIDOB-UHFFFAOYSA-N
MW404.41 g/mol
LogP1.84
Rot. Bonds4

About 2-[1-[2-oxo-6-(trifluoromethyl)-1H-quinazolin-4-yl]piperidin-3-yl]ethanesulfonamide

2-[1-[2-oxo-6-(trifluoromethyl)-1H-quinazolin-4-yl]piperidin-3-yl]ethanesulfonamide (PubChem CID 168791225) has the molecular formula C16H19F3N4O3S and a molecular weight of 404.41 g/mol. Its IUPAC name is 2-[1-[2-oxo-6-(trifluoromethyl)-1H-quinazolin-4-yl]piperidin-3-yl]ethanesulfonamide.

Molecular Properties

Compound Name2-[1-[2-oxo-6-(trifluoromethyl)-1H-quinazolin-4-yl]piperidin-3-yl]ethanesulfonamide
PubChem CID168791225
Molecular FormulaC16H19F3N4O3S
Molecular Weight404.41 g/mol
Exact Mass404.11
IUPAC Name2-[1-[2-oxo-6-(trifluoromethyl)-1H-quinazolin-4-yl]piperidin-3-yl]ethanesulfonamide
SMILESNS(=O)(=O)CCC1CCCN(c2nc(=O)[nH]c3ccc(C(F)(F)F)cc23)C1
InChIInChI=1S/C16H19F3N4O3S/c17-16(18,19)11-3-4-13-12(8-11)14(22-15(24)21-13)23-6-1-2-10(9-23)5-7-27(20,25)26/h3-4,8,10H,1-2,5-7,9H2,(H2,20,25,26)(H,21,22,24)
InChIKeyLAEGHLJGEUIDOB-UHFFFAOYSA-N
XLogP1.84
TPSA109.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.41
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-oxo-6-(trifluoromethyl)-1H-quinazolin-4-yl]piperidin-3-yl]ethanesulfonamide?
The IUPAC name of 2-[1-[2-oxo-6-(trifluoromethyl)-1H-quinazolin-4-yl]piperidin-3-yl]ethanesulfonamide (CID 168791225) is 2-[1-[2-oxo-6-(trifluoromethyl)-1H-quinazolin-4-yl]piperidin-3-yl]ethanesulfonamide.
What is the SMILES notation for 2-[1-[2-oxo-6-(trifluoromethyl)-1H-quinazolin-4-yl]piperidin-3-yl]ethanesulfonamide?
The canonical SMILES for 2-[1-[2-oxo-6-(trifluoromethyl)-1H-quinazolin-4-yl]piperidin-3-yl]ethanesulfonamide is NS(=O)(=O)CCC1CCCN(c2nc(=O)[nH]c3ccc(C(F)(F)F)cc23)C1.
What is the InChIKey of 2-[1-[2-oxo-6-(trifluoromethyl)-1H-quinazolin-4-yl]piperidin-3-yl]ethanesulfonamide?
The InChIKey is LAEGHLJGEUIDOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N4O3S/c17-16(18,19)11-3-4-13-12(8-11)14(22-15(24)21-13)23-6-1-2-10(9-23)5-7-27(20,25)26/h3-4,8,10H,1-2,5-7,9H2,(H2,20,25,26)(H,21,22,24).
What are the key properties of 2-[1-[2-oxo-6-(trifluoromethyl)-1H-quinazolin-4-yl]piperidin-3-yl]ethanesulfonamide?
2-[1-[2-oxo-6-(trifluoromethyl)-1H-quinazolin-4-yl]piperidin-3-yl]ethanesulfonamide has a molecular weight of 404.41 g/mol, XLogP of 1.84, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-oxo-6-(trifluoromethyl)-1H-quinazolin-4-yl]piperidin-3-yl]ethanesulfonamide is sourced from PubChem (CID 168791225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).