2-chloro-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-(3-isoquinolin-1-ylphenyl)benzenesulfonamide

C24H20ClN3O5S2 — CID 90129889

IUPAC2-chloro-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-(3-isoquinolin-1-ylphenyl)benzenesulfonamide
SMILESO=S(=O)(Nc1cccc(-c2nccc3ccccc23)c1)c1ccc(N2CCOCS2(=O)=O)cc1Cl
InChIInChI=1S/C24H20ClN3O5S2/c25-22-15-20(28-12-13-33-16-34(28,29)30)8-9-23(22)35(31,32)27-19-6-3-5-18(14-19)24-21-7-2-1-4-17(21)10-11-26-24/h1-11,14-15,27H,12-13,16H2
InChIKeyCJMCKXQTBYVCQN-UHFFFAOYSA-N
MW530.03 g/mol
LogP4.48
Rot. Bonds5

About 2-chloro-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-(3-isoquinolin-1-ylphenyl)benzenesulfonamide

2-chloro-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-(3-isoquinolin-1-ylphenyl)benzenesulfonamide (PubChem CID 90129889) has the molecular formula C24H20ClN3O5S2 and a molecular weight of 530.03 g/mol. Its IUPAC name is 2-chloro-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-(3-isoquinolin-1-ylphenyl)benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-(3-isoquinolin-1-ylphenyl)benzenesulfonamide
PubChem CID90129889
Molecular FormulaC24H20ClN3O5S2
Molecular Weight530.03 g/mol
Exact Mass529.05
IUPAC Name2-chloro-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-(3-isoquinolin-1-ylphenyl)benzenesulfonamide
SMILESO=S(=O)(Nc1cccc(-c2nccc3ccccc23)c1)c1ccc(N2CCOCS2(=O)=O)cc1Cl
InChIInChI=1S/C24H20ClN3O5S2/c25-22-15-20(28-12-13-33-16-34(28,29)30)8-9-23(22)35(31,32)27-19-6-3-5-18(14-19)24-21-7-2-1-4-17(21)10-11-26-24/h1-11,14-15,27H,12-13,16H2
InChIKeyCJMCKXQTBYVCQN-UHFFFAOYSA-N
XLogP4.48
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.03
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-chloro-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-(3-isoquinolin-1-ylphenyl)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 2-chloro-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-(3-isoquinolin-1-ylphenyl)benzenesulfonamide?
The IUPAC name of 2-chloro-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-(3-isoquinolin-1-ylphenyl)benzenesulfonamide (CID 90129889) is 2-chloro-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-(3-isoquinolin-1-ylphenyl)benzenesulfonamide.
What is the SMILES notation for 2-chloro-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-(3-isoquinolin-1-ylphenyl)benzenesulfonamide?
The canonical SMILES for 2-chloro-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-(3-isoquinolin-1-ylphenyl)benzenesulfonamide is O=S(=O)(Nc1cccc(-c2nccc3ccccc23)c1)c1ccc(N2CCOCS2(=O)=O)cc1Cl.
What is the InChIKey of 2-chloro-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-(3-isoquinolin-1-ylphenyl)benzenesulfonamide?
The InChIKey is CJMCKXQTBYVCQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN3O5S2/c25-22-15-20(28-12-13-33-16-34(28,29)30)8-9-23(22)35(31,32)27-19-6-3-5-18(14-19)24-21-7-2-1-4-17(21)10-11-26-24/h1-11,14-15,27H,12-13,16H2.
What are the key properties of 2-chloro-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-(3-isoquinolin-1-ylphenyl)benzenesulfonamide?
2-chloro-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-(3-isoquinolin-1-ylphenyl)benzenesulfonamide has a molecular weight of 530.03 g/mol, XLogP of 4.48, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-(3-isoquinolin-1-ylphenyl)benzenesulfonamide is sourced from PubChem (CID 90129889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).