2-[(1S)-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]-3H-quinazolin-4-one

C21H21F3N4O3S — CID 135893529

IUPAC2-[(1S)-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]-3H-quinazolin-4-one
SMILESC[C@@H](c1nc2ccccc2c(=O)[nH]1)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C21H21F3N4O3S/c1-14(19-25-18-5-3-2-4-17(18)20(29)26-19)27-10-12-28(13-11-27)32(30,31)16-8-6-15(7-9-16)21(22,23)24/h2-9,14H,10-13H2,1H3,(H,25,26,29)/t14-/m0/s1
InChIKeyLTYJEPTVNRTTEK-AWEZNQCLSA-N
MW466.49 g/mol
LogP3.01
Rot. Bonds4

About 2-[(1S)-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]-3H-quinazolin-4-one

2-[(1S)-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]-3H-quinazolin-4-one (PubChem CID 135893529) has the molecular formula C21H21F3N4O3S and a molecular weight of 466.49 g/mol. Its IUPAC name is 2-[(1S)-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[(1S)-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]-3H-quinazolin-4-one
PubChem CID135893529
Molecular FormulaC21H21F3N4O3S
Molecular Weight466.49 g/mol
Exact Mass466.13
IUPAC Name2-[(1S)-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]-3H-quinazolin-4-one
SMILESC[C@@H](c1nc2ccccc2c(=O)[nH]1)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C21H21F3N4O3S/c1-14(19-25-18-5-3-2-4-17(18)20(29)26-19)27-10-12-28(13-11-27)32(30,31)16-8-6-15(7-9-16)21(22,23)24/h2-9,14H,10-13H2,1H3,(H,25,26,29)/t14-/m0/s1
InChIKeyLTYJEPTVNRTTEK-AWEZNQCLSA-N
XLogP3.01
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.49
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[(1S)-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]-3H-quinazolin-4-one (CID 135893529) is 2-[(1S)-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[(1S)-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[(1S)-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]-3H-quinazolin-4-one is C[C@@H](c1nc2ccccc2c(=O)[nH]1)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of 2-[(1S)-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]-3H-quinazolin-4-one?
The InChIKey is LTYJEPTVNRTTEK-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H21F3N4O3S/c1-14(19-25-18-5-3-2-4-17(18)20(29)26-19)27-10-12-28(13-11-27)32(30,31)16-8-6-15(7-9-16)21(22,23)24/h2-9,14H,10-13H2,1H3,(H,25,26,29)/t14-/m0/s1.
What are the key properties of 2-[(1S)-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]-3H-quinazolin-4-one?
2-[(1S)-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]-3H-quinazolin-4-one has a molecular weight of 466.49 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135893529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).