2-[[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-3H-quinazolin-4-one

C19H18F2N4O3S — CID 135875306

IUPAC2-[[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-3H-quinazolin-4-one
SMILESO=c1[nH]c(CN2CCN(S(=O)(=O)c3ccc(F)cc3F)CC2)nc2ccccc12
InChIInChI=1S/C19H18F2N4O3S/c20-13-5-6-17(15(21)11-13)29(27,28)25-9-7-24(8-10-25)12-18-22-16-4-2-1-3-14(16)19(26)23-18/h1-6,11H,7-10,12H2,(H,22,23,26)
InChIKeyJMUSUMSUGZVGMX-UHFFFAOYSA-N
MW420.44 g/mol
LogP1.71
Rot. Bonds4

About 2-[[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-3H-quinazolin-4-one

2-[[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-3H-quinazolin-4-one (PubChem CID 135875306) has the molecular formula C19H18F2N4O3S and a molecular weight of 420.44 g/mol. Its IUPAC name is 2-[[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-3H-quinazolin-4-one
PubChem CID135875306
Molecular FormulaC19H18F2N4O3S
Molecular Weight420.44 g/mol
Exact Mass420.11
IUPAC Name2-[[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-3H-quinazolin-4-one
SMILESO=c1[nH]c(CN2CCN(S(=O)(=O)c3ccc(F)cc3F)CC2)nc2ccccc12
InChIInChI=1S/C19H18F2N4O3S/c20-13-5-6-17(15(21)11-13)29(27,28)25-9-7-24(8-10-25)12-18-22-16-4-2-1-3-14(16)19(26)23-18/h1-6,11H,7-10,12H2,(H,22,23,26)
InChIKeyJMUSUMSUGZVGMX-UHFFFAOYSA-N
XLogP1.71
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.44
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-3H-quinazolin-4-one
CID 135799534
2-[[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-3H-quinazolin-4-one
CID 135877578
2-[[4-(4-bromophenyl)sulfonylpiperazin-1-yl]methyl]-3H-quinazolin-4-one
CID 135875147
1-benzyl-4-(2,4-difluorophenyl)sulfonylpiperazine
CID 19682650
2-[[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-3H-quinazolin-4-one
CID 135875305
2-(pyrrolidin-1-ylmethyl)-3H-quinazolin-4-one
CID 135612889
2-(piperidin-1-ylmethyl)-3H-quinazolin-4-one
CID 135420435
6-chloro-2-[[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-3H-quinazolin-4-one
CID 135875431
2-[(4-propylpiperazin-1-yl)methyl]-3H-quinazolin-4-one
CID 135802761
4-fluoro-N-[(2S)-1-oxo-1-[4-[(4-oxo-3H-quinazolin-2-yl)methyl]piperazin-1-yl]propan-2-yl]benzenesulfonamide
CID 135960547
2-[[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-8-methyl-3H-quinazolin-4-one
CID 135777236
2-[[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one
CID 135809530

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-3H-quinazolin-4-one (CID 135875306) is 2-[[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-3H-quinazolin-4-one is O=c1[nH]c(CN2CCN(S(=O)(=O)c3ccc(F)cc3F)CC2)nc2ccccc12.
What is the InChIKey of 2-[[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-3H-quinazolin-4-one?
The InChIKey is JMUSUMSUGZVGMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F2N4O3S/c20-13-5-6-17(15(21)11-13)29(27,28)25-9-7-24(8-10-25)12-18-22-16-4-2-1-3-14(16)19(26)23-18/h1-6,11H,7-10,12H2,(H,22,23,26).
What are the key properties of 2-[[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-3H-quinazolin-4-one?
2-[[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-3H-quinazolin-4-one has a molecular weight of 420.44 g/mol, XLogP of 1.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135875306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).