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

C26H27ClN4O4S — CID 24998112

IUPAC4-benzyl-8-chloro-2-[(3-hydroxyphenyl)methyl]-6-(4-methylpiperazin-1-yl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
SMILESCN1CCN(c2cc(Cl)c3c(c2)N(Cc2ccccc2)C(=O)N(Cc2cccc(O)c2)S3(=O)=O)CC1
InChIInChI=1S/C26H27ClN4O4S/c1-28-10-12-29(13-11-28)21-15-23(27)25-24(16-21)30(17-19-6-3-2-4-7-19)26(33)31(36(25,34)35)18-20-8-5-9-22(32)14-20/h2-9,14-16,32H,10-13,17-18H2,1H3
InChIKeySLEGVPWSZLCHMZ-UHFFFAOYSA-N
MW527.05 g/mol
LogP4.13
Rot. Bonds5

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

4-benzyl-8-chloro-2-[(3-hydroxyphenyl)methyl]-6-(4-methylpiperazin-1-yl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one (PubChem CID 24998112) has the molecular formula C26H27ClN4O4S and a molecular weight of 527.05 g/mol. Its IUPAC name is 4-benzyl-8-chloro-2-[(3-hydroxyphenyl)methyl]-6-(4-methylpiperazin-1-yl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one.

Molecular Properties

Compound Name4-benzyl-8-chloro-2-[(3-hydroxyphenyl)methyl]-6-(4-methylpiperazin-1-yl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
PubChem CID24998112
Molecular FormulaC26H27ClN4O4S
Molecular Weight527.05 g/mol
Exact Mass526.14
IUPAC Name4-benzyl-8-chloro-2-[(3-hydroxyphenyl)methyl]-6-(4-methylpiperazin-1-yl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
SMILESCN1CCN(c2cc(Cl)c3c(c2)N(Cc2ccccc2)C(=O)N(Cc2cccc(O)c2)S3(=O)=O)CC1
InChIInChI=1S/C26H27ClN4O4S/c1-28-10-12-29(13-11-28)21-15-23(27)25-24(16-21)30(17-19-6-3-2-4-7-19)26(33)31(36(25,34)35)18-20-8-5-9-22(32)14-20/h2-9,14-16,32H,10-13,17-18H2,1H3
InChIKeySLEGVPWSZLCHMZ-UHFFFAOYSA-N
XLogP4.13
TPSA84.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.05
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2,4-dibenzyl-6-chloro-8-(4-methylpiperazin-1-yl)-1,1-dioxo-1lambda6,2,4-benzothiadiazin-3-one
CID 16742589
4-benzyl-6-chloro-8-(4-methylpiperazin-1-yl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
CID 24997188
4-benzyl-6,8-dichloro-2-(2-methoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
CID 68662469
3-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]phenol
CID 2838458
2-benzyl-4-[(4-tert-butylphenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
CID 46507449
2-benzyl-4-[(2,4-dichlorophenyl)methyl]-7-methyl-1,1-dioxopyrazolo[4,5-e][1,2,4]thiadiazin-3-one
CID 24854684
1-benzyl-3-[(4-phenylpiperazin-1-yl)methyl]imidazolidine-2,4,5-trione
CID 2575629
7-[4-(3,3-diphenylpropyl)piperazin-1-yl]-2-[(3-hydroxyphenyl)methyl]-3,4-dihydroisoquinolin-1-one
CID 18510880
1-benzyl-7-chloro-3-[(4-hydroxyphenyl)methyl]-5-(4-methylpiperazin-1-yl)quinazoline-2,4-dione
CID 24783445
(4-benzyl-2,3-dihydro-1,4-benzothiazin-6-yl)-(4-methylpiperazin-1-yl)methanone
CID 20876259
1-[3-[(2,6-dichlorophenyl)methyl]phenyl]-4-methylpiperazine
CID 174744693
2-chloro-6-ethyl-4-(4-phenylpiperazin-1-yl)aniline
CID 91671961

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-8-chloro-2-[(3-hydroxyphenyl)methyl]-6-(4-methylpiperazin-1-yl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
The IUPAC name of 4-benzyl-8-chloro-2-[(3-hydroxyphenyl)methyl]-6-(4-methylpiperazin-1-yl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one (CID 24998112) is 4-benzyl-8-chloro-2-[(3-hydroxyphenyl)methyl]-6-(4-methylpiperazin-1-yl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one.
What is the SMILES notation for 4-benzyl-8-chloro-2-[(3-hydroxyphenyl)methyl]-6-(4-methylpiperazin-1-yl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
The canonical SMILES for 4-benzyl-8-chloro-2-[(3-hydroxyphenyl)methyl]-6-(4-methylpiperazin-1-yl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one is CN1CCN(c2cc(Cl)c3c(c2)N(Cc2ccccc2)C(=O)N(Cc2cccc(O)c2)S3(=O)=O)CC1.
What is the InChIKey of 4-benzyl-8-chloro-2-[(3-hydroxyphenyl)methyl]-6-(4-methylpiperazin-1-yl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
The InChIKey is SLEGVPWSZLCHMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN4O4S/c1-28-10-12-29(13-11-28)21-15-23(27)25-24(16-21)30(17-19-6-3-2-4-7-19)26(33)31(36(25,34)35)18-20-8-5-9-22(32)14-20/h2-9,14-16,32H,10-13,17-18H2,1H3.
What are the key properties of 4-benzyl-8-chloro-2-[(3-hydroxyphenyl)methyl]-6-(4-methylpiperazin-1-yl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
4-benzyl-8-chloro-2-[(3-hydroxyphenyl)methyl]-6-(4-methylpiperazin-1-yl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one has a molecular weight of 527.05 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-8-chloro-2-[(3-hydroxyphenyl)methyl]-6-(4-methylpiperazin-1-yl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one is sourced from PubChem (CID 24998112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).