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

C19H17Cl3N4O3S — CID 135875431

IUPAC6-chloro-2-[[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-3H-quinazolin-4-one
SMILESO=c1[nH]c(CN2CCN(S(=O)(=O)c3cccc(Cl)c3Cl)CC2)nc2ccc(Cl)cc12
InChIInChI=1S/C19H17Cl3N4O3S/c20-12-4-5-15-13(10-12)19(27)24-17(23-15)11-25-6-8-26(9-7-25)30(28,29)16-3-1-2-14(21)18(16)22/h1-5,10H,6-9,11H2,(H,23,24,27)
InChIKeyDMVSURYPOPZGCN-UHFFFAOYSA-N
MW487.80 g/mol
LogP3.39
Rot. Bonds4

About 6-chloro-2-[[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-3H-quinazolin-4-one

6-chloro-2-[[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-3H-quinazolin-4-one (PubChem CID 135875431) has the molecular formula C19H17Cl3N4O3S and a molecular weight of 487.80 g/mol. Its IUPAC name is 6-chloro-2-[[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name6-chloro-2-[[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-3H-quinazolin-4-one
PubChem CID135875431
Molecular FormulaC19H17Cl3N4O3S
Molecular Weight487.80 g/mol
Exact Mass486.01
IUPAC Name6-chloro-2-[[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-3H-quinazolin-4-one
SMILESO=c1[nH]c(CN2CCN(S(=O)(=O)c3cccc(Cl)c3Cl)CC2)nc2ccc(Cl)cc12
InChIInChI=1S/C19H17Cl3N4O3S/c20-12-4-5-15-13(10-12)19(27)24-17(23-15)11-25-6-8-26(9-7-25)30(28,29)16-3-1-2-14(21)18(16)22/h1-5,10H,6-9,11H2,(H,23,24,27)
InChIKeyDMVSURYPOPZGCN-UHFFFAOYSA-N
XLogP3.39
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.80
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-chloro-2-[[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-3H-quinazolin-4-one with MolForge

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Related Compounds

2-[[4-(4-bromophenyl)sulfonylpiperazin-1-yl]methyl]-6-chloro-3H-quinazolin-4-one
CID 135940479
2-[[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-3H-quinazolin-4-one
CID 135877578
7-chloro-2-[[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]methyl]-3H-quinazolin-4-one
CID 135876208
6-chloro-2-[(4-methylpiperidin-1-yl)methyl]-3H-quinazolin-4-one
CID 135799571
2-[[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-3H-quinazolin-4-one
CID 135875306
6-chloro-2-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one
CID 135783142
N-[(2S)-butan-2-yl]-2-[4-[(6-chloro-4-oxo-3H-quinazolin-2-yl)methyl]piperazin-1-yl]acetamide
CID 135882940
1-benzyl-4-(2,3-dichlorophenyl)sulfonylpiperazine;hydrochloride
CID 2729556
7-chloro-2-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-3H-quinazolin-4-one
CID 135951727
2-[[4-(4-bromophenyl)sulfonylpiperazin-1-yl]methyl]-3H-quinazolin-4-one
CID 135875147
2-[[3-(aminomethyl)-4-methylpiperidin-1-yl]methyl]-6-chloro-3H-quinazolin-4-one
CID 137092622
2-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridin-5-ylmethyl)-6-chloro-3H-quinazolin-4-one;hydrochloride
CID 137091731

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-3H-quinazolin-4-one?
The IUPAC name of 6-chloro-2-[[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-3H-quinazolin-4-one (CID 135875431) is 6-chloro-2-[[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-3H-quinazolin-4-one.
What is the SMILES notation for 6-chloro-2-[[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-3H-quinazolin-4-one?
The canonical SMILES for 6-chloro-2-[[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-3H-quinazolin-4-one is O=c1[nH]c(CN2CCN(S(=O)(=O)c3cccc(Cl)c3Cl)CC2)nc2ccc(Cl)cc12.
What is the InChIKey of 6-chloro-2-[[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-3H-quinazolin-4-one?
The InChIKey is DMVSURYPOPZGCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl3N4O3S/c20-12-4-5-15-13(10-12)19(27)24-17(23-15)11-25-6-8-26(9-7-25)30(28,29)16-3-1-2-14(21)18(16)22/h1-5,10H,6-9,11H2,(H,23,24,27).
What are the key properties of 6-chloro-2-[[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-3H-quinazolin-4-one?
6-chloro-2-[[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-3H-quinazolin-4-one has a molecular weight of 487.80 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135875431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).