2-[1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]ethyl]-3H-quinazolin-4-one

C20H21BrN4O3S — CID 135846053

IUPAC2-[1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]ethyl]-3H-quinazolin-4-one
SMILESCC(c1nc2ccccc2c(=O)[nH]1)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1
InChIInChI=1S/C20H21BrN4O3S/c1-14(19-22-18-5-3-2-4-17(18)20(26)23-19)24-10-12-25(13-11-24)29(27,28)16-8-6-15(21)7-9-16/h2-9,14H,10-13H2,1H3,(H,22,23,26)
InChIKeyOXHRLBHMXNHLJU-UHFFFAOYSA-N
MW477.38 g/mol
LogP2.75
Rot. Bonds4

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

2-[1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]ethyl]-3H-quinazolin-4-one (PubChem CID 135846053) has the molecular formula C20H21BrN4O3S and a molecular weight of 477.38 g/mol. Its IUPAC name is 2-[1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]ethyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]ethyl]-3H-quinazolin-4-one
PubChem CID135846053
Molecular FormulaC20H21BrN4O3S
Molecular Weight477.38 g/mol
Exact Mass476.05
IUPAC Name2-[1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]ethyl]-3H-quinazolin-4-one
SMILESCC(c1nc2ccccc2c(=O)[nH]1)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1
InChIInChI=1S/C20H21BrN4O3S/c1-14(19-22-18-5-3-2-4-17(18)20(26)23-19)24-10-12-25(13-11-24)29(27,28)16-8-6-15(21)7-9-16/h2-9,14H,10-13H2,1H3,(H,22,23,26)
InChIKeyOXHRLBHMXNHLJU-UHFFFAOYSA-N
XLogP2.75
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.38
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(1R)-1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]ethyl]-3H-quinazolin-4-one
CID 135890785
2-[1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]-3H-quinazolin-4-one
CID 135846055
2-[(1R)-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethyl]-3H-quinazolin-4-one
CID 135968881
2-[(1S)-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]-3H-quinazolin-4-one
CID 135893529
2-[1-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]ethyl]-3H-quinazolin-4-one
CID 135846060
2-[(1R)-1-[4-(4-bromo-3-methylphenyl)sulfonylpiperazin-1-yl]ethyl]-3H-quinazolin-4-one
CID 135941959
2-[(1S)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]ethyl]-3H-quinazolin-4-one
CID 135808760
2-[(1R)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethyl]-3H-quinazolin-4-one
CID 135927456
2-[(1S)-1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]ethyl]-3H-quinazolin-4-one
CID 135922423
2-[[4-(4-bromophenyl)sulfonylpiperazin-1-yl]methyl]-3H-quinazolin-4-one
CID 135875147
2-[1-(4-phenylpiperazin-1-yl)ethyl]-3H-quinazolin-4-one
CID 135952975
2-(1-morpholin-4-ylethyl)-3H-quinazolin-4-one
CID 135406762

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]ethyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]ethyl]-3H-quinazolin-4-one (CID 135846053) is 2-[1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]ethyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]ethyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]ethyl]-3H-quinazolin-4-one is CC(c1nc2ccccc2c(=O)[nH]1)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1.
What is the InChIKey of 2-[1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]ethyl]-3H-quinazolin-4-one?
The InChIKey is OXHRLBHMXNHLJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN4O3S/c1-14(19-22-18-5-3-2-4-17(18)20(26)23-19)24-10-12-25(13-11-24)29(27,28)16-8-6-15(21)7-9-16/h2-9,14H,10-13H2,1H3,(H,22,23,26).
What are the key properties of 2-[1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]ethyl]-3H-quinazolin-4-one?
2-[1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]ethyl]-3H-quinazolin-4-one has a molecular weight of 477.38 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]ethyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135846053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).