4-(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]butan-1-one

C22H26N4O4S — CID 3241482

IUPAC4-(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]butan-1-one
SMILESCOc1ccc(N2CCN(C(=O)CCCC3=NS(=O)(=O)c4ccccc4N3)CC2)cc1
InChIInChI=1S/C22H26N4O4S/c1-30-18-11-9-17(10-12-18)25-13-15-26(16-14-25)22(27)8-4-7-21-23-19-5-2-3-6-20(19)31(28,29)24-21/h2-3,5-6,9-12H,4,7-8,13-16H2,1H3,(H,23,24)
InChIKeyMIZHIDOGSVLAAH-UHFFFAOYSA-N
MW442.54 g/mol
LogP2.73
Rot. Bonds6

About 4-(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]butan-1-one

4-(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]butan-1-one (PubChem CID 3241482) has the molecular formula C22H26N4O4S and a molecular weight of 442.54 g/mol. Its IUPAC name is 4-(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]butan-1-one
PubChem CID3241482
Molecular FormulaC22H26N4O4S
Molecular Weight442.54 g/mol
Exact Mass442.17
IUPAC Name4-(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]butan-1-one
SMILESCOc1ccc(N2CCN(C(=O)CCCC3=NS(=O)(=O)c4ccccc4N3)CC2)cc1
InChIInChI=1S/C22H26N4O4S/c1-30-18-11-9-17(10-12-18)25-13-15-26(16-14-25)22(27)8-4-7-21-23-19-5-2-3-6-20(19)31(28,29)24-21/h2-3,5-6,9-12H,4,7-8,13-16H2,1H3,(H,23,24)
InChIKeyMIZHIDOGSVLAAH-UHFFFAOYSA-N
XLogP2.73
TPSA91.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]butan-1-one?
The IUPAC name of 4-(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]butan-1-one (CID 3241482) is 4-(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]butan-1-one.
What is the SMILES notation for 4-(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]butan-1-one?
The canonical SMILES for 4-(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]butan-1-one is COc1ccc(N2CCN(C(=O)CCCC3=NS(=O)(=O)c4ccccc4N3)CC2)cc1.
What is the InChIKey of 4-(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]butan-1-one?
The InChIKey is MIZHIDOGSVLAAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O4S/c1-30-18-11-9-17(10-12-18)25-13-15-26(16-14-25)22(27)8-4-7-21-23-19-5-2-3-6-20(19)31(28,29)24-21/h2-3,5-6,9-12H,4,7-8,13-16H2,1H3,(H,23,24).
What are the key properties of 4-(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]butan-1-one?
4-(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]butan-1-one has a molecular weight of 442.54 g/mol, XLogP of 2.73, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]butan-1-one is sourced from PubChem (CID 3241482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).