6,8-dichloro-1,1-dioxo-2-[(3-phenoxyphenyl)methyl]-3,4-dihydro-1λ6,2,4-benzothiadiazine-3-carboxylic acid

C21H16Cl2N2O5S — CID 10435230

IUPAC6,8-dichloro-1,1-dioxo-2-[(3-phenoxyphenyl)methyl]-3,4-dihydro-1λ6,2,4-benzothiadiazine-3-carboxylic acid
SMILESO=C(O)C1Nc2cc(Cl)cc(Cl)c2S(=O)(=O)N1Cc1cccc(Oc2ccccc2)c1
InChIInChI=1S/C21H16Cl2N2O5S/c22-14-10-17(23)19-18(11-14)24-20(21(26)27)25(31(19,28)29)12-13-5-4-8-16(9-13)30-15-6-2-1-3-7-15/h1-11,20,24H,12H2,(H,26,27)
InChIKeyVEULSVHYUPESMV-UHFFFAOYSA-N
MW479.34 g/mol
LogP4.81
Rot. Bonds5

About 6,8-dichloro-1,1-dioxo-2-[(3-phenoxyphenyl)methyl]-3,4-dihydro-1λ6,2,4-benzothiadiazine-3-carboxylic acid

6,8-dichloro-1,1-dioxo-2-[(3-phenoxyphenyl)methyl]-3,4-dihydro-1λ6,2,4-benzothiadiazine-3-carboxylic acid (PubChem CID 10435230) has the molecular formula C21H16Cl2N2O5S and a molecular weight of 479.34 g/mol. Its IUPAC name is 6,8-dichloro-1,1-dioxo-2-[(3-phenoxyphenyl)methyl]-3,4-dihydro-1λ6,2,4-benzothiadiazine-3-carboxylic acid.

Molecular Properties

Compound Name6,8-dichloro-1,1-dioxo-2-[(3-phenoxyphenyl)methyl]-3,4-dihydro-1λ6,2,4-benzothiadiazine-3-carboxylic acid
PubChem CID10435230
Molecular FormulaC21H16Cl2N2O5S
Molecular Weight479.34 g/mol
Exact Mass478.02
IUPAC Name6,8-dichloro-1,1-dioxo-2-[(3-phenoxyphenyl)methyl]-3,4-dihydro-1λ6,2,4-benzothiadiazine-3-carboxylic acid
SMILESO=C(O)C1Nc2cc(Cl)cc(Cl)c2S(=O)(=O)N1Cc1cccc(Oc2ccccc2)c1
InChIInChI=1S/C21H16Cl2N2O5S/c22-14-10-17(23)19-18(11-14)24-20(21(26)27)25(31(19,28)29)12-13-5-4-8-16(9-13)30-15-6-2-1-3-7-15/h1-11,20,24H,12H2,(H,26,27)
InChIKeyVEULSVHYUPESMV-UHFFFAOYSA-N
XLogP4.81
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.34
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6,8-dichloro-1,1-dioxo-2-(2-phenoxyethyl)-3,4-dihydro-1λ6,2,4-benzothiadiazine-3-carboxylic acid
CID 67817676
6,8-dichloro-1,1-dioxo-2-phenacyl-3,4-dihydro-1λ6,2,4-benzothiadiazine-3-carboxylic acid
CID 67811506
1-[2-[1,1-dioxo-5-[(3-phenoxyphenyl)methyl]-1,2,5-thiadiazolidin-2-yl]ethyl]piperidine-4-carboxylic acid
CID 56968359
1-O-[(3-phenoxyphenyl)methyl] 4-O-(2,4,6-trichlorophenyl) butanedioate
CID 91728163
N-benzyl-4-chloro-N-[[3-(4-chlorophenoxy)phenyl]methyl]benzamide
CID 3890451
2-(3-phenoxyphenyl)acetyl chloride
CID 12940116
1-benzyl-4-[(3-phenoxyphenyl)methyl]piperazine
CID 1376909
2-[methyl-[1-[(3-phenoxyphenyl)methyl]piperidin-4-yl]amino]acetic acid
CID 122042964
1-(1-benzylpiperidin-4-yl)-3-(3-fluorophenyl)-1-[(3-phenoxyphenyl)methyl]urea
CID 42703390
N-(1-benzylpiperidin-4-yl)-N-[(3-phenoxyphenyl)methyl]-1,3-benzodioxole-5-carboxamide
CID 42703386
1-[4-[[3-(4-chlorophenoxy)phenyl]methyl]piperazin-1-yl]-2-phenylethanone
CID 59140034
N-[[1-[(3-phenoxyphenyl)methyl]piperidin-4-yl]methyl]cyclopropanecarboxamide
CID 131895443

Frequently Asked Questions

What is the IUPAC name of 6,8-dichloro-1,1-dioxo-2-[(3-phenoxyphenyl)methyl]-3,4-dihydro-1λ6,2,4-benzothiadiazine-3-carboxylic acid?
The IUPAC name of 6,8-dichloro-1,1-dioxo-2-[(3-phenoxyphenyl)methyl]-3,4-dihydro-1λ6,2,4-benzothiadiazine-3-carboxylic acid (CID 10435230) is 6,8-dichloro-1,1-dioxo-2-[(3-phenoxyphenyl)methyl]-3,4-dihydro-1λ6,2,4-benzothiadiazine-3-carboxylic acid.
What is the SMILES notation for 6,8-dichloro-1,1-dioxo-2-[(3-phenoxyphenyl)methyl]-3,4-dihydro-1λ6,2,4-benzothiadiazine-3-carboxylic acid?
The canonical SMILES for 6,8-dichloro-1,1-dioxo-2-[(3-phenoxyphenyl)methyl]-3,4-dihydro-1λ6,2,4-benzothiadiazine-3-carboxylic acid is O=C(O)C1Nc2cc(Cl)cc(Cl)c2S(=O)(=O)N1Cc1cccc(Oc2ccccc2)c1.
What is the InChIKey of 6,8-dichloro-1,1-dioxo-2-[(3-phenoxyphenyl)methyl]-3,4-dihydro-1λ6,2,4-benzothiadiazine-3-carboxylic acid?
The InChIKey is VEULSVHYUPESMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2N2O5S/c22-14-10-17(23)19-18(11-14)24-20(21(26)27)25(31(19,28)29)12-13-5-4-8-16(9-13)30-15-6-2-1-3-7-15/h1-11,20,24H,12H2,(H,26,27).
What are the key properties of 6,8-dichloro-1,1-dioxo-2-[(3-phenoxyphenyl)methyl]-3,4-dihydro-1λ6,2,4-benzothiadiazine-3-carboxylic acid?
6,8-dichloro-1,1-dioxo-2-[(3-phenoxyphenyl)methyl]-3,4-dihydro-1λ6,2,4-benzothiadiazine-3-carboxylic acid has a molecular weight of 479.34 g/mol, XLogP of 4.81, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dichloro-1,1-dioxo-2-[(3-phenoxyphenyl)methyl]-3,4-dihydro-1λ6,2,4-benzothiadiazine-3-carboxylic acid is sourced from PubChem (CID 10435230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).