4-(3-chlorophenyl)-4-hydroxy-1-(7-iodo-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)butan-1-one

C17H14ClIN2O4S — CID 163904192

IUPAC4-(3-chlorophenyl)-4-hydroxy-1-(7-iodo-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)butan-1-one
SMILESO=C(CCC(O)c1cccc(Cl)c1)C1=NS(=O)(=O)c2cc(I)ccc2N1
InChIInChI=1S/C17H14ClIN2O4S/c18-11-3-1-2-10(8-11)14(22)6-7-15(23)17-20-13-5-4-12(19)9-16(13)26(24,25)21-17/h1-5,8-9,14,22H,6-7H2,(H,20,21)
InChIKeyQMMCUEBEBRLLJA-UHFFFAOYSA-N
MW504.73 g/mol
LogP3.54
Rot. Bonds5

About 4-(3-chlorophenyl)-4-hydroxy-1-(7-iodo-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)butan-1-one

4-(3-chlorophenyl)-4-hydroxy-1-(7-iodo-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)butan-1-one (PubChem CID 163904192) has the molecular formula C17H14ClIN2O4S and a molecular weight of 504.73 g/mol. Its IUPAC name is 4-(3-chlorophenyl)-4-hydroxy-1-(7-iodo-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)butan-1-one.

Molecular Properties

Compound Name4-(3-chlorophenyl)-4-hydroxy-1-(7-iodo-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)butan-1-one
PubChem CID163904192
Molecular FormulaC17H14ClIN2O4S
Molecular Weight504.73 g/mol
Exact Mass503.94
IUPAC Name4-(3-chlorophenyl)-4-hydroxy-1-(7-iodo-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)butan-1-one
SMILESO=C(CCC(O)c1cccc(Cl)c1)C1=NS(=O)(=O)c2cc(I)ccc2N1
InChIInChI=1S/C17H14ClIN2O4S/c18-11-3-1-2-10(8-11)14(22)6-7-15(23)17-20-13-5-4-12(19)9-16(13)26(24,25)21-17/h1-5,8-9,14,22H,6-7H2,(H,20,21)
InChIKeyQMMCUEBEBRLLJA-UHFFFAOYSA-N
XLogP3.54
TPSA95.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.73
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

3-(4,4-diphenylbutanoyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-7-carboxylic acid
CID 163885959
2-amino-1-(3-chlorophenyl)ethanol;carbonic acid
CID 67865938
3-chloro-1-(3-chlorophenyl)propan-1-ol
CID 22621587
3-(3-chlorophenyl)-3-hydroxypropanoate
CID 19770450
3-[(7-chloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]propan-1-ol
CID 94948869
(1R)-1-(3-chlorophenyl)-1-hydroxy-7-(pyrimidin-2-ylamino)heptan-4-one
CID 165044247
N-(3-chlorophenyl)-2-[(7-fluoro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]acetamide
CID 7386874
1-(3-chlorophenyl)-4-phenylbutan-1-ol
CID 55096467
[5-(2-amino-1-phenylethyl)-1,2,4-oxadiazol-3-yl]methanol;tert-butyl 4-[3-(hydroxymethyl)-1,2,4-oxadiazol-5-yl]-4-phenylbutanoate;diiodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodane;ethyl 7-iodo-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-3-carboxylate;ethyl 5-[4-[(2-methylpropan-2-yl)oxy]-4-oxo-1-phenylbutyl]-1,2,4-oxadiazole-3-carboxylate;4-[3-(hydroxymethyl)-1,2,4-oxadiazol-5-yl]-1-(7-iodo-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-phenylbutan-1-one;methane
CID 163790144
(1R)-2-chloro-1-(3-chlorophenyl)ethanol
CID 10375278
methyl (3R)-3-(3-chlorophenyl)-3-hydroxypropanoate
CID 15081586
5-(3-chlorophenyl)-5-hydroxy-2-methylidenepentanal;methoxymethane
CID 156714616

Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorophenyl)-4-hydroxy-1-(7-iodo-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)butan-1-one?
The IUPAC name of 4-(3-chlorophenyl)-4-hydroxy-1-(7-iodo-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)butan-1-one (CID 163904192) is 4-(3-chlorophenyl)-4-hydroxy-1-(7-iodo-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)butan-1-one.
What is the SMILES notation for 4-(3-chlorophenyl)-4-hydroxy-1-(7-iodo-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)butan-1-one?
The canonical SMILES for 4-(3-chlorophenyl)-4-hydroxy-1-(7-iodo-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)butan-1-one is O=C(CCC(O)c1cccc(Cl)c1)C1=NS(=O)(=O)c2cc(I)ccc2N1.
What is the InChIKey of 4-(3-chlorophenyl)-4-hydroxy-1-(7-iodo-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)butan-1-one?
The InChIKey is QMMCUEBEBRLLJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClIN2O4S/c18-11-3-1-2-10(8-11)14(22)6-7-15(23)17-20-13-5-4-12(19)9-16(13)26(24,25)21-17/h1-5,8-9,14,22H,6-7H2,(H,20,21).
What are the key properties of 4-(3-chlorophenyl)-4-hydroxy-1-(7-iodo-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)butan-1-one?
4-(3-chlorophenyl)-4-hydroxy-1-(7-iodo-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)butan-1-one has a molecular weight of 504.73 g/mol, XLogP of 3.54, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorophenyl)-4-hydroxy-1-(7-iodo-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)butan-1-one is sourced from PubChem (CID 163904192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).