2-[[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-3H-quinazolin-4-one

C20H23N4O3S+ — CID 135849148

IUPAC2-[[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-3H-quinazolin-4-one
SMILESCc1ccc(S(=O)(=O)N2CC[NH+](Cc3nc4ccccc4c(=O)[nH]3)CC2)cc1
InChIInChI=1S/C20H22N4O3S/c1-15-6-8-16(9-7-15)28(26,27)24-12-10-23(11-13-24)14-19-21-18-5-3-2-4-17(18)20(25)22-19/h2-9H,10-14H2,1H3,(H,21,22,25)/p+1
InChIKeyXLZHIIMVTPJGFF-UHFFFAOYSA-O
MW399.50 g/mol
LogP0.32
Rot. Bonds4

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

2-[[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-3H-quinazolin-4-one (PubChem CID 135849148) has the molecular formula C20H23N4O3S+ and a molecular weight of 399.50 g/mol. Its IUPAC name is 2-[[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-3H-quinazolin-4-one
PubChem CID135849148
Molecular FormulaC20H23N4O3S+
Molecular Weight399.50 g/mol
Exact Mass399.15
IUPAC Name2-[[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-3H-quinazolin-4-one
SMILESCc1ccc(S(=O)(=O)N2CC[NH+](Cc3nc4ccccc4c(=O)[nH]3)CC2)cc1
InChIInChI=1S/C20H22N4O3S/c1-15-6-8-16(9-7-15)28(26,27)24-12-10-23(11-13-24)14-19-21-18-5-3-2-4-17(18)20(25)22-19/h2-9H,10-14H2,1H3,(H,21,22,25)/p+1
InChIKeyXLZHIIMVTPJGFF-UHFFFAOYSA-O
XLogP0.32
TPSA87.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]methyl]-3H-quinazolin-4-one
CID 135612921
1-benzyl-4-(4-methylphenyl)sulfonylpiperazin-1-ium chloride
CID 18532110
2-[[4-(4-bromophenyl)sulfonylpiperazin-1-yl]methyl]-3H-quinazolin-4-one
CID 135875147
2-[[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-3H-quinazolin-4-one
CID 135875305
2-[[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-3H-quinazolin-4-one
CID 135799534
7-chloro-2-[[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-3H-quinazolin-4-one
CID 135724919
2-[[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-3H-quinazolin-4-one
CID 135729597
2-[[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-1H-benzimidazole
CID 7853646
2-[[[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-methylamino]methyl]-3H-quinazolin-4-one
CID 135891582
2-[[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]methyl]-3H-quinazolin-4-one
CID 135777794
ethyl 1-[(4-oxo-3H-quinazolin-2-yl)methyl]piperidin-1-ium-4-carboxylate
CID 135612943
N-cyclohexyl-4-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzenesulfonamide
CID 135417677

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-3H-quinazolin-4-one (CID 135849148) is 2-[[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-3H-quinazolin-4-one is Cc1ccc(S(=O)(=O)N2CC[NH+](Cc3nc4ccccc4c(=O)[nH]3)CC2)cc1.
What is the InChIKey of 2-[[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-3H-quinazolin-4-one?
The InChIKey is XLZHIIMVTPJGFF-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H22N4O3S/c1-15-6-8-16(9-7-15)28(26,27)24-12-10-23(11-13-24)14-19-21-18-5-3-2-4-17(18)20(25)22-19/h2-9H,10-14H2,1H3,(H,21,22,25)/p+1.
What are the key properties of 2-[[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-3H-quinazolin-4-one?
2-[[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-3H-quinazolin-4-one has a molecular weight of 399.50 g/mol, XLogP of 0.32, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135849148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).