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

C20H22FN4O3S+ — CID 135808016

IUPAC2-[(1S)-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]ethyl]-3H-quinazolin-4-one
SMILESC[C@@H](c1nc2ccccc2c(=O)[nH]1)[NH+]1CCN(S(=O)(=O)c2ccccc2F)CC1
InChIInChI=1S/C20H21FN4O3S/c1-14(19-22-17-8-4-2-6-15(17)20(26)23-19)24-10-12-25(13-11-24)29(27,28)18-9-5-3-7-16(18)21/h2-9,14H,10-13H2,1H3,(H,22,23,26)/p+1/t14-/m0/s1
InChIKeyGSBXMVVVHLAXHH-AWEZNQCLSA-O
MW417.49 g/mol
LogP0.71
Rot. Bonds4

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

2-[(1S)-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]ethyl]-3H-quinazolin-4-one (PubChem CID 135808016) has the molecular formula C20H22FN4O3S+ and a molecular weight of 417.49 g/mol. Its IUPAC name is 2-[(1S)-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]ethyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[(1S)-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]ethyl]-3H-quinazolin-4-one
PubChem CID135808016
Molecular FormulaC20H22FN4O3S+
Molecular Weight417.49 g/mol
Exact Mass417.14
IUPAC Name2-[(1S)-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]ethyl]-3H-quinazolin-4-one
SMILESC[C@@H](c1nc2ccccc2c(=O)[nH]1)[NH+]1CCN(S(=O)(=O)c2ccccc2F)CC1
InChIInChI=1S/C20H21FN4O3S/c1-14(19-22-17-8-4-2-6-15(17)20(26)23-19)24-10-12-25(13-11-24)29(27,28)18-9-5-3-7-16(18)21/h2-9,14H,10-13H2,1H3,(H,22,23,26)/p+1/t14-/m0/s1
InChIKeyGSBXMVVVHLAXHH-AWEZNQCLSA-O
XLogP0.71
TPSA87.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(1R)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]ethyl]-3H-quinazolin-4-one
CID 135808761
2-[(1R)-1-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]ethyl]-3H-quinazolin-4-one
CID 135612919
2-[(1S)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]ethyl]-3H-quinazolin-4-one
CID 135808760
2-[(1R)-1-(4-benzylpiperidin-1-ium-1-yl)ethyl]-3H-quinazolin-4-one
CID 135612925
2-[(1R)-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethyl]-3H-quinazolin-4-one
CID 135968881
2-[(1R)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethyl]-3H-quinazolin-4-one
CID 135927456
2-[1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]ethyl]-3H-quinazolin-4-one
CID 135846053
2-[(1R)-1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]ethyl]-3H-quinazolin-4-one
CID 135890785
2-[1-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-3H-quinazolin-4-one
CID 135620653
2-[1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]-3H-quinazolin-4-one
CID 135846055
2-[(1R)-1-[4-(4-bromo-3-methylphenyl)sulfonylpiperazin-1-yl]ethyl]-3H-quinazolin-4-one
CID 135941959
2-[(1S)-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]-3H-quinazolin-4-one
CID 135893529

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]ethyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[(1S)-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]ethyl]-3H-quinazolin-4-one (CID 135808016) is 2-[(1S)-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]ethyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[(1S)-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]ethyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[(1S)-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]ethyl]-3H-quinazolin-4-one is C[C@@H](c1nc2ccccc2c(=O)[nH]1)[NH+]1CCN(S(=O)(=O)c2ccccc2F)CC1.
What is the InChIKey of 2-[(1S)-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]ethyl]-3H-quinazolin-4-one?
The InChIKey is GSBXMVVVHLAXHH-AWEZNQCLSA-O. The full InChI is InChI=1S/C20H21FN4O3S/c1-14(19-22-17-8-4-2-6-15(17)20(26)23-19)24-10-12-25(13-11-24)29(27,28)18-9-5-3-7-16(18)21/h2-9,14H,10-13H2,1H3,(H,22,23,26)/p+1/t14-/m0/s1.
What are the key properties of 2-[(1S)-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]ethyl]-3H-quinazolin-4-one?
2-[(1S)-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]ethyl]-3H-quinazolin-4-one has a molecular weight of 417.49 g/mol, XLogP of 0.71, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]ethyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135808016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).