2,4-dibenzyl-6-chloro-8-(4-methylpiperazin-1-yl)-1,1-dioxo-1lambda6,2,4-benzothiadiazin-3-one

C26H27ClN4O3S — CID 16742589

IUPAC2,4-dibenzyl-6-chloro-8-(4-methylpiperazin-1-yl)-1,1-dioxo-1lambda6,2,4-benzothiadiazin-3-one
SMILESCN1CCN(c2cc(Cl)cc3c2S(=O)(=O)N(Cc2ccccc2)C(=O)N3Cc2ccccc2)CC1
InChIInChI=1S/C26H27ClN4O3S/c1-28-12-14-29(15-13-28)23-16-22(27)17-24-25(23)35(33,34)31(19-21-10-6-3-7-11-21)26(32)30(24)18-20-8-4-2-5-9-20/h2-11,16-17H,12-15,18-19H2,1H3
InChIKeyGYHNHBIRFCKFKN-UHFFFAOYSA-N
MW511.05 g/mol
LogP4.42
Rot. Bonds5

About 2,4-dibenzyl-6-chloro-8-(4-methylpiperazin-1-yl)-1,1-dioxo-1lambda6,2,4-benzothiadiazin-3-one

2,4-dibenzyl-6-chloro-8-(4-methylpiperazin-1-yl)-1,1-dioxo-1lambda6,2,4-benzothiadiazin-3-one (PubChem CID 16742589) has the molecular formula C26H27ClN4O3S and a molecular weight of 511.05 g/mol. Its IUPAC name is 2,4-dibenzyl-6-chloro-8-(4-methylpiperazin-1-yl)-1,1-dioxo-1lambda6,2,4-benzothiadiazin-3-one.

Molecular Properties

Compound Name2,4-dibenzyl-6-chloro-8-(4-methylpiperazin-1-yl)-1,1-dioxo-1lambda6,2,4-benzothiadiazin-3-one
PubChem CID16742589
Molecular FormulaC26H27ClN4O3S
Molecular Weight511.05 g/mol
Exact Mass510.15
IUPAC Name2,4-dibenzyl-6-chloro-8-(4-methylpiperazin-1-yl)-1,1-dioxo-1lambda6,2,4-benzothiadiazin-3-one
SMILESCN1CCN(c2cc(Cl)cc3c2S(=O)(=O)N(Cc2ccccc2)C(=O)N3Cc2ccccc2)CC1
InChIInChI=1S/C26H27ClN4O3S/c1-28-12-14-29(15-13-28)23-16-22(27)17-24-25(23)35(33,34)31(19-21-10-6-3-7-11-21)26(32)30(24)18-20-8-4-2-5-9-20/h2-11,16-17H,12-15,18-19H2,1H3
InChIKeyGYHNHBIRFCKFKN-UHFFFAOYSA-N
XLogP4.42
TPSA64.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.05
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,4-dibenzyl-6-chloro-8-(4-methylpiperazin-1-yl)-1,1-dioxo-1lambda6,2,4-benzothiadiazin-3-one?
The IUPAC name of 2,4-dibenzyl-6-chloro-8-(4-methylpiperazin-1-yl)-1,1-dioxo-1lambda6,2,4-benzothiadiazin-3-one (CID 16742589) is 2,4-dibenzyl-6-chloro-8-(4-methylpiperazin-1-yl)-1,1-dioxo-1lambda6,2,4-benzothiadiazin-3-one.
What is the SMILES notation for 2,4-dibenzyl-6-chloro-8-(4-methylpiperazin-1-yl)-1,1-dioxo-1lambda6,2,4-benzothiadiazin-3-one?
The canonical SMILES for 2,4-dibenzyl-6-chloro-8-(4-methylpiperazin-1-yl)-1,1-dioxo-1lambda6,2,4-benzothiadiazin-3-one is CN1CCN(c2cc(Cl)cc3c2S(=O)(=O)N(Cc2ccccc2)C(=O)N3Cc2ccccc2)CC1.
What is the InChIKey of 2,4-dibenzyl-6-chloro-8-(4-methylpiperazin-1-yl)-1,1-dioxo-1lambda6,2,4-benzothiadiazin-3-one?
The InChIKey is GYHNHBIRFCKFKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN4O3S/c1-28-12-14-29(15-13-28)23-16-22(27)17-24-25(23)35(33,34)31(19-21-10-6-3-7-11-21)26(32)30(24)18-20-8-4-2-5-9-20/h2-11,16-17H,12-15,18-19H2,1H3.
What are the key properties of 2,4-dibenzyl-6-chloro-8-(4-methylpiperazin-1-yl)-1,1-dioxo-1lambda6,2,4-benzothiadiazin-3-one?
2,4-dibenzyl-6-chloro-8-(4-methylpiperazin-1-yl)-1,1-dioxo-1lambda6,2,4-benzothiadiazin-3-one has a molecular weight of 511.05 g/mol, XLogP of 4.42, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dibenzyl-6-chloro-8-(4-methylpiperazin-1-yl)-1,1-dioxo-1lambda6,2,4-benzothiadiazin-3-one is sourced from PubChem (CID 16742589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).