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

C25H23N3O5S2 — CID 90130072

IUPAC4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-N-(3-isoquinolin-1-yl-4-methylphenyl)benzenesulfonamide
SMILESCc1ccc(NS(=O)(=O)c2ccc(N3COCCS3(=O)=O)cc2)cc1-c1nccc2ccccc12
InChIInChI=1S/C25H23N3O5S2/c1-18-6-7-20(16-24(18)25-23-5-3-2-4-19(23)12-13-26-25)27-35(31,32)22-10-8-21(9-11-22)28-17-33-14-15-34(28,29)30/h2-13,16,27H,14-15,17H2,1H3
InChIKeyLFPHNJBOEGCJSD-UHFFFAOYSA-N
MW509.61 g/mol
LogP4.13
Rot. Bonds5

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

4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-N-(3-isoquinolin-1-yl-4-methylphenyl)benzenesulfonamide (PubChem CID 90130072) has the molecular formula C25H23N3O5S2 and a molecular weight of 509.61 g/mol. Its IUPAC name is 4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-N-(3-isoquinolin-1-yl-4-methylphenyl)benzenesulfonamide.

Molecular Properties

Compound Name4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-N-(3-isoquinolin-1-yl-4-methylphenyl)benzenesulfonamide
PubChem CID90130072
Molecular FormulaC25H23N3O5S2
Molecular Weight509.61 g/mol
Exact Mass509.11
IUPAC Name4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-N-(3-isoquinolin-1-yl-4-methylphenyl)benzenesulfonamide
SMILESCc1ccc(NS(=O)(=O)c2ccc(N3COCCS3(=O)=O)cc2)cc1-c1nccc2ccccc12
InChIInChI=1S/C25H23N3O5S2/c1-18-6-7-20(16-24(18)25-23-5-3-2-4-19(23)12-13-26-25)27-35(31,32)22-10-8-21(9-11-22)28-17-33-14-15-34(28,29)30/h2-13,16,27H,14-15,17H2,1H3
InChIKeyLFPHNJBOEGCJSD-UHFFFAOYSA-N
XLogP4.13
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.61
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-N-(3-isoquinolin-1-yl-4-methylphenyl)benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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)benzenesulfonamide?
The IUPAC name of 4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-N-(3-isoquinolin-1-yl-4-methylphenyl)benzenesulfonamide (CID 90130072) is 4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-N-(3-isoquinolin-1-yl-4-methylphenyl)benzenesulfonamide.
What is the SMILES notation for 4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-N-(3-isoquinolin-1-yl-4-methylphenyl)benzenesulfonamide?
The canonical SMILES for 4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-N-(3-isoquinolin-1-yl-4-methylphenyl)benzenesulfonamide is Cc1ccc(NS(=O)(=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)benzenesulfonamide?
The InChIKey is LFPHNJBOEGCJSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O5S2/c1-18-6-7-20(16-24(18)25-23-5-3-2-4-19(23)12-13-26-25)27-35(31,32)22-10-8-21(9-11-22)28-17-33-14-15-34(28,29)30/h2-13,16,27H,14-15,17H2,1H3.
What are the key properties of 4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-N-(3-isoquinolin-1-yl-4-methylphenyl)benzenesulfonamide?
4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-N-(3-isoquinolin-1-yl-4-methylphenyl)benzenesulfonamide has a molecular weight of 509.61 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-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-N-(3-isoquinolin-1-yl-4-methylphenyl)benzenesulfonamide is sourced from PubChem (CID 90130072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).