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

C23H28ClN4O3S+ — CID 135724919

IUPAC7-chloro-2-[[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-3H-quinazolin-4-one
SMILESCc1cc(C)c(C)c(S(=O)(=O)N2CC[NH+](Cc3nc4cc(Cl)ccc4c(=O)[nH]3)CC2)c1C
InChIInChI=1S/C23H27ClN4O3S/c1-14-11-15(2)17(4)22(16(14)3)32(30,31)28-9-7-27(8-10-28)13-21-25-20-12-18(24)5-6-19(20)23(29)26-21/h5-6,11-12H,7-10,13H2,1-4H3,(H,25,26,29)/p+1
InChIKeyGPWASTXQXLTXMV-UHFFFAOYSA-O
MW476.02 g/mol
LogP1.90
Rot. Bonds4

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

7-chloro-2-[[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-3H-quinazolin-4-one (PubChem CID 135724919) has the molecular formula C23H28ClN4O3S+ and a molecular weight of 476.02 g/mol. Its IUPAC name is 7-chloro-2-[[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name7-chloro-2-[[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-3H-quinazolin-4-one
PubChem CID135724919
Molecular FormulaC23H28ClN4O3S+
Molecular Weight476.02 g/mol
Exact Mass475.16
IUPAC Name7-chloro-2-[[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-3H-quinazolin-4-one
SMILESCc1cc(C)c(C)c(S(=O)(=O)N2CC[NH+](Cc3nc4cc(Cl)ccc4c(=O)[nH]3)CC2)c1C
InChIInChI=1S/C23H27ClN4O3S/c1-14-11-15(2)17(4)22(16(14)3)32(30,31)28-9-7-27(8-10-28)13-21-25-20-12-18(24)5-6-19(20)23(29)26-21/h5-6,11-12H,7-10,13H2,1-4H3,(H,25,26,29)/p+1
InChIKeyGPWASTXQXLTXMV-UHFFFAOYSA-O
XLogP1.90
TPSA87.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.02
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-[[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-3H-quinazolin-4-one?
The IUPAC name of 7-chloro-2-[[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-3H-quinazolin-4-one (CID 135724919) is 7-chloro-2-[[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-3H-quinazolin-4-one.
What is the SMILES notation for 7-chloro-2-[[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-3H-quinazolin-4-one?
The canonical SMILES for 7-chloro-2-[[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-3H-quinazolin-4-one is Cc1cc(C)c(C)c(S(=O)(=O)N2CC[NH+](Cc3nc4cc(Cl)ccc4c(=O)[nH]3)CC2)c1C.
What is the InChIKey of 7-chloro-2-[[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-3H-quinazolin-4-one?
The InChIKey is GPWASTXQXLTXMV-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H27ClN4O3S/c1-14-11-15(2)17(4)22(16(14)3)32(30,31)28-9-7-27(8-10-28)13-21-25-20-12-18(24)5-6-19(20)23(29)26-21/h5-6,11-12H,7-10,13H2,1-4H3,(H,25,26,29)/p+1.
What are the key properties of 7-chloro-2-[[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-3H-quinazolin-4-one?
7-chloro-2-[[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-3H-quinazolin-4-one has a molecular weight of 476.02 g/mol, XLogP of 1.90, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-[[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135724919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).