4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-N-(3-isoquinolin-1-yl-4-methylphenyl)benzamide

C26H23N3O4S — CID 90129985

IUPAC4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-N-(3-isoquinolin-1-yl-4-methylphenyl)benzamide
SMILESCc1ccc(NC(=O)c2ccc(N3COCCS3(=O)=O)cc2)cc1-c1nccc2ccccc12
InChIInChI=1S/C26H23N3O4S/c1-18-6-9-21(16-24(18)25-23-5-3-2-4-19(23)12-13-27-25)28-26(30)20-7-10-22(11-8-20)29-17-33-14-15-34(29,31)32/h2-13,16H,14-15,17H2,1H3,(H,28,30)
InChIKeyYAJGEOOEMPHBMI-UHFFFAOYSA-N
MW473.55 g/mol
LogP4.59
Rot. Bonds4

About 4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-N-(3-isoquinolin-1-yl-4-methylphenyl)benzamide

4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-N-(3-isoquinolin-1-yl-4-methylphenyl)benzamide (PubChem CID 90129985) has the molecular formula C26H23N3O4S and a molecular weight of 473.55 g/mol. Its IUPAC name is 4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-N-(3-isoquinolin-1-yl-4-methylphenyl)benzamide.

Molecular Properties

Compound Name4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-N-(3-isoquinolin-1-yl-4-methylphenyl)benzamide
PubChem CID90129985
Molecular FormulaC26H23N3O4S
Molecular Weight473.55 g/mol
Exact Mass473.14
IUPAC Name4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-N-(3-isoquinolin-1-yl-4-methylphenyl)benzamide
SMILESCc1ccc(NC(=O)c2ccc(N3COCCS3(=O)=O)cc2)cc1-c1nccc2ccccc12
InChIInChI=1S/C26H23N3O4S/c1-18-6-9-21(16-24(18)25-23-5-3-2-4-19(23)12-13-27-25)28-26(30)20-7-10-22(11-8-20)29-17-33-14-15-34(29,31)32/h2-13,16H,14-15,17H2,1H3,(H,28,30)
InChIKeyYAJGEOOEMPHBMI-UHFFFAOYSA-N
XLogP4.59
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.55
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-N-(3-isoquinolin-1-yl-4-methylphenyl)benzamide?
The IUPAC name of 4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-N-(3-isoquinolin-1-yl-4-methylphenyl)benzamide (CID 90129985) is 4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-N-(3-isoquinolin-1-yl-4-methylphenyl)benzamide.
What is the SMILES notation for 4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-N-(3-isoquinolin-1-yl-4-methylphenyl)benzamide?
The canonical SMILES for 4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-N-(3-isoquinolin-1-yl-4-methylphenyl)benzamide is Cc1ccc(NC(=O)c2ccc(N3COCCS3(=O)=O)cc2)cc1-c1nccc2ccccc12.
What is the InChIKey of 4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-N-(3-isoquinolin-1-yl-4-methylphenyl)benzamide?
The InChIKey is YAJGEOOEMPHBMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O4S/c1-18-6-9-21(16-24(18)25-23-5-3-2-4-19(23)12-13-27-25)28-26(30)20-7-10-22(11-8-20)29-17-33-14-15-34(29,31)32/h2-13,16H,14-15,17H2,1H3,(H,28,30).
What are the key properties of 4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-N-(3-isoquinolin-1-yl-4-methylphenyl)benzamide?
4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-N-(3-isoquinolin-1-yl-4-methylphenyl)benzamide has a molecular weight of 473.55 g/mol, XLogP of 4.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-N-(3-isoquinolin-1-yl-4-methylphenyl)benzamide is sourced from PubChem (CID 90129985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).