4-benzyl-6-chloro-8-(4-methylpiperazin-1-yl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one

C19H21ClN4O3S — CID 24997188

IUPAC4-benzyl-6-chloro-8-(4-methylpiperazin-1-yl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
SMILESCN1CCN(c2cc(Cl)cc3c2S(=O)(=O)NC(=O)N3Cc2ccccc2)CC1
InChIInChI=1S/C19H21ClN4O3S/c1-22-7-9-23(10-8-22)16-11-15(20)12-17-18(16)28(26,27)21-19(25)24(17)13-14-5-3-2-4-6-14/h2-6,11-12H,7-10,13H2,1H3,(H,21,25)
InChIKeyZEDHNRSFTSFCBV-UHFFFAOYSA-N
MW420.92 g/mol
LogP2.51
Rot. Bonds3

About 4-benzyl-6-chloro-8-(4-methylpiperazin-1-yl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one

4-benzyl-6-chloro-8-(4-methylpiperazin-1-yl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one (PubChem CID 24997188) has the molecular formula C19H21ClN4O3S and a molecular weight of 420.92 g/mol. Its IUPAC name is 4-benzyl-6-chloro-8-(4-methylpiperazin-1-yl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one.

Molecular Properties

Compound Name4-benzyl-6-chloro-8-(4-methylpiperazin-1-yl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
PubChem CID24997188
Molecular FormulaC19H21ClN4O3S
Molecular Weight420.92 g/mol
Exact Mass420.10
IUPAC Name4-benzyl-6-chloro-8-(4-methylpiperazin-1-yl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
SMILESCN1CCN(c2cc(Cl)cc3c2S(=O)(=O)NC(=O)N3Cc2ccccc2)CC1
InChIInChI=1S/C19H21ClN4O3S/c1-22-7-9-23(10-8-22)16-11-15(20)12-17-18(16)28(26,27)21-19(25)24(17)13-14-5-3-2-4-6-14/h2-6,11-12H,7-10,13H2,1H3,(H,21,25)
InChIKeyZEDHNRSFTSFCBV-UHFFFAOYSA-N
XLogP2.51
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.92
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-benzyl-6-chloro-8-(4-methylpiperazin-1-yl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-6-chloro-8-(4-methylpiperazin-1-yl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
The IUPAC name of 4-benzyl-6-chloro-8-(4-methylpiperazin-1-yl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one (CID 24997188) is 4-benzyl-6-chloro-8-(4-methylpiperazin-1-yl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one.
What is the SMILES notation for 4-benzyl-6-chloro-8-(4-methylpiperazin-1-yl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
The canonical SMILES for 4-benzyl-6-chloro-8-(4-methylpiperazin-1-yl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one is CN1CCN(c2cc(Cl)cc3c2S(=O)(=O)NC(=O)N3Cc2ccccc2)CC1.
What is the InChIKey of 4-benzyl-6-chloro-8-(4-methylpiperazin-1-yl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
The InChIKey is ZEDHNRSFTSFCBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN4O3S/c1-22-7-9-23(10-8-22)16-11-15(20)12-17-18(16)28(26,27)21-19(25)24(17)13-14-5-3-2-4-6-14/h2-6,11-12H,7-10,13H2,1H3,(H,21,25).
What are the key properties of 4-benzyl-6-chloro-8-(4-methylpiperazin-1-yl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
4-benzyl-6-chloro-8-(4-methylpiperazin-1-yl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one has a molecular weight of 420.92 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-6-chloro-8-(4-methylpiperazin-1-yl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one is sourced from PubChem (CID 24997188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).