7-chloro-2-[[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]methyl]-3H-quinazolin-4-one

C24H29ClN4O3S — CID 135876208

IUPAC7-chloro-2-[[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]methyl]-3H-quinazolin-4-one
SMILESCc1c(C)c(C)c(S(=O)(=O)N2CCN(Cc3nc4cc(Cl)ccc4c(=O)[nH]3)CC2)c(C)c1C
InChIInChI=1S/C24H29ClN4O3S/c1-14-15(2)17(4)23(18(5)16(14)3)33(31,32)29-10-8-28(9-11-29)13-22-26-21-12-19(25)6-7-20(21)24(30)27-22/h6-7,12H,8-11,13H2,1-5H3,(H,26,27,30)
InChIKeyHEEWPCHMRUCLBJ-UHFFFAOYSA-N
MW489.04 g/mol
LogP3.63
Rot. Bonds4

About 7-chloro-2-[[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]methyl]-3H-quinazolin-4-one

7-chloro-2-[[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]methyl]-3H-quinazolin-4-one (PubChem CID 135876208) has the molecular formula C24H29ClN4O3S and a molecular weight of 489.04 g/mol. Its IUPAC name is 7-chloro-2-[[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]methyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name7-chloro-2-[[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]methyl]-3H-quinazolin-4-one
PubChem CID135876208
Molecular FormulaC24H29ClN4O3S
Molecular Weight489.04 g/mol
Exact Mass488.16
IUPAC Name7-chloro-2-[[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]methyl]-3H-quinazolin-4-one
SMILESCc1c(C)c(C)c(S(=O)(=O)N2CCN(Cc3nc4cc(Cl)ccc4c(=O)[nH]3)CC2)c(C)c1C
InChIInChI=1S/C24H29ClN4O3S/c1-14-15(2)17(4)23(18(5)16(14)3)33(31,32)29-10-8-28(9-11-29)13-22-26-21-12-19(25)6-7-20(21)24(30)27-22/h6-7,12H,8-11,13H2,1-5H3,(H,26,27,30)
InChIKeyHEEWPCHMRUCLBJ-UHFFFAOYSA-N
XLogP3.63
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.04
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 7-chloro-2-[[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]methyl]-3H-quinazolin-4-one with MolForge

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Related Compounds

7-chloro-2-[[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-3H-quinazolin-4-one
CID 135724919
7-chloro-2-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-3H-quinazolin-4-one
CID 135951727
2-[[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-3H-quinazolin-4-one
CID 135877578
4-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N,N-dimethylpiperazine-1-carboxamide
CID 135939282
6-chloro-2-[[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-3H-quinazolin-4-one
CID 135875431
2-[[4-(4-bromophenyl)sulfonylpiperazin-1-yl]methyl]-6-chloro-3H-quinazolin-4-one
CID 135940479
7-chloro-2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one
CID 135612958
7-chloro-2-[[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]-3H-quinazolin-4-one
CID 154832505
ethyl 1-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]piperidine-4-carboxylate
CID 135543495
5-chloro-2-[[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]methyl]phenol
CID 167886526
2-[[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-3H-quinazolin-4-one
CID 135875306
6-chloro-2-[(4-methylpiperidin-1-yl)methyl]-3H-quinazolin-4-one
CID 135799571

Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-[[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]methyl]-3H-quinazolin-4-one?
The IUPAC name of 7-chloro-2-[[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]methyl]-3H-quinazolin-4-one (CID 135876208) is 7-chloro-2-[[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]methyl]-3H-quinazolin-4-one.
What is the SMILES notation for 7-chloro-2-[[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]methyl]-3H-quinazolin-4-one?
The canonical SMILES for 7-chloro-2-[[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]methyl]-3H-quinazolin-4-one is Cc1c(C)c(C)c(S(=O)(=O)N2CCN(Cc3nc4cc(Cl)ccc4c(=O)[nH]3)CC2)c(C)c1C.
What is the InChIKey of 7-chloro-2-[[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]methyl]-3H-quinazolin-4-one?
The InChIKey is HEEWPCHMRUCLBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN4O3S/c1-14-15(2)17(4)23(18(5)16(14)3)33(31,32)29-10-8-28(9-11-29)13-22-26-21-12-19(25)6-7-20(21)24(30)27-22/h6-7,12H,8-11,13H2,1-5H3,(H,26,27,30).
What are the key properties of 7-chloro-2-[[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]methyl]-3H-quinazolin-4-one?
7-chloro-2-[[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]methyl]-3H-quinazolin-4-one has a molecular weight of 489.04 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-[[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]methyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135876208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).