2-chloro-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-(3-isoquinolin-1-ylphenyl)benzenesulfonamide;4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-(4-fluoro-3-isoquinolin-1-ylphenyl)benzenesulfonamide;4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-(3-isoquinolin-1-ylphenyl)benzenesulfonamide;4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-[4-methyl-3-(1,5-naphthyridin-2-yl)phenyl]benzenesulfonamide

C96H83ClFN13O20S8 — CID 158527214

About 2-chloro-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-(3-isoquinolin-1-ylphenyl)benzenesulfonamide;4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-(4-fluoro-3-isoquinolin-1-ylphenyl)benzenesulfonamide;4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-(3-isoquinolin-1-ylphenyl)benzenesulfonamide;4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-[4-methyl-3-(1,5-naphthyridin-2-yl)phenyl]benzenesulfonamide

2-chloro-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-(3-isoquinolin-1-ylphenyl)benzenesulfonamide;4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-(4-fluoro-3-isoquinolin-1-ylphenyl)benzenesulfonamide;4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-(3-isoquinolin-1-ylphenyl)benzenesulfonamide;4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-[4-methyl-3-(1,5-naphthyridin-2-yl)phenyl]benzenesulfonamide (PubChem CID 158527214) has the molecular formula C96H83ClFN13O20S8 and a molecular weight of 2049.78 g/mol. Its IUPAC name is 2-chloro-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-(3-isoquinolin-1-ylphenyl)benzenesulfonamide;4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-(4-fluoro-3-isoquinolin-1-ylphenyl)benzenesulfonamide;4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-(3-isoquinolin-1-ylphenyl)benzenesulfonamide;4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-[4-methyl-3-(1,5-naphthyridin-2-yl)phenyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 2-chloro-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-(3-isoquinolin-1-ylphenyl)benzenesulfonamide;4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-(4-fluoro-3-isoquinolin-1-ylphenyl)benzenesulfonamide;4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-(3-isoquinolin-1-ylphenyl)benzenesulfonamide;4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-[4-methyl-3-(1,5-naphthyridin-2-yl)phenyl]benzenesulfonamide
• PubChem CID: 158527214
• Molecular Formula: C96H83ClFN13O20S8
• Molecular Weight: 2049.78 g/mol
• Exact Mass: 2047.33
• IUPAC Name: 2-chloro-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-(3-isoquinolin-1-ylphenyl)benzenesulfonamide;4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-(4-fluoro-3-isoquinolin-1-ylphenyl)benzenesulfonamide;4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-(3-isoquinolin-1-ylphenyl)benzenesulfonamide;4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-[4-methyl-3-(1,5-naphthyridin-2-yl)phenyl]benzenesulfonamide
• SMILES: Cc1ccc(NS(=O)(=O)c2ccc(N3CCOCS3(=O)=O)cc2)cc1-c1ccc2ncccc2n1.O=S(=O)(Nc1ccc(F)c(-c2nccc3ccccc23)c1)c1ccc(N2CCOCS2(=O)=O)cc1.O=S(=O)(Nc1cccc(-c2nccc3ccccc23)c1)c1ccc(N2CCOCS2(=O)=O)cc1.O=S(=O)(Nc1cccc(-c2nccc3ccccc23)c1)c1ccc(N2CCOCS2(=O)=O)cc1Cl
• InChI: InChI=1S/C24H20ClN3O5S2.C24H20FN3O5S2.C24H22N4O5S2.C24H21N3O5S2/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;25-23-10-5-18(15-22(23)24-21-4-2-1-3-17(21)11-12-26-24)27-35(31,32)20-8-6-19(7-9-20)28-13-14-33-16-34(28,29)30;1-17-4-5-18(15-21(17)22-10-11-23-24(26-22)3-2-12-25-23)27-35(31,32)20-8-6-19(7-9-20)28-13-14-33-16-34(28,29)30;28-33(29)17-32-15-14-27(33)21-8-10-22(11-9-21)34(30,31)26-20-6-3-5-19(16-20)24-23-7-2-1-4-18(23)12-13-25-24/h1-11,14-15,27H,12-13,16H2;1-12,15,27H,13-14,16H2;2-12,15,27H,13-14,16H2,1H3;1-13,16,26H,14-15,17H2
• InChIKey: HMXUNNHGAONHOU-UHFFFAOYSA-N
• XLogP: 15.80
• TPSA: 435.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 25
• Rotatable Bonds: 20
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2049.78
LogP ≤ 5	15.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	25

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;4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-(4-fluoro-3-isoquinolin-1-ylphenyl)benzenesulfonamide;4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-(3-isoquinolin-1-ylphenyl)benzenesulfonamide;4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-[4-methyl-3-(1,5-naphthyridin-2-yl)phenyl]benzenesulfonamide?

The IUPAC name of 2-chloro-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-(3-isoquinolin-1-ylphenyl)benzenesulfonamide;4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-(4-fluoro-3-isoquinolin-1-ylphenyl)benzenesulfonamide;4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-(3-isoquinolin-1-ylphenyl)benzenesulfonamide;4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-[4-methyl-3-(1,5-naphthyridin-2-yl)phenyl]benzenesulfonamide (CID 158527214) is 2-chloro-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-(3-isoquinolin-1-ylphenyl)benzenesulfonamide;4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-(4-fluoro-3-isoquinolin-1-ylphenyl)benzenesulfonamide;4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-(3-isoquinolin-1-ylphenyl)benzenesulfonamide;4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-[4-methyl-3-(1,5-naphthyridin-2-yl)phenyl]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;4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-(4-fluoro-3-isoquinolin-1-ylphenyl)benzenesulfonamide;4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-(3-isoquinolin-1-ylphenyl)benzenesulfonamide;4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-[4-methyl-3-(1,5-naphthyridin-2-yl)phenyl]benzenesulfonamide?

The canonical SMILES for 2-chloro-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-(3-isoquinolin-1-ylphenyl)benzenesulfonamide;4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-(4-fluoro-3-isoquinolin-1-ylphenyl)benzenesulfonamide;4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-(3-isoquinolin-1-ylphenyl)benzenesulfonamide;4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-[4-methyl-3-(1,5-naphthyridin-2-yl)phenyl]benzenesulfonamide is Cc1ccc(NS(=O)(=O)c2ccc(N3CCOCS3(=O)=O)cc2)cc1-c1ccc2ncccc2n1.O=S(=O)(Nc1ccc(F)c(-c2nccc3ccccc23)c1)c1ccc(N2CCOCS2(=O)=O)cc1.O=S(=O)(Nc1cccc(-c2nccc3ccccc23)c1)c1ccc(N2CCOCS2(=O)=O)cc1.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;4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-(4-fluoro-3-isoquinolin-1-ylphenyl)benzenesulfonamide;4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-(3-isoquinolin-1-ylphenyl)benzenesulfonamide;4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-[4-methyl-3-(1,5-naphthyridin-2-yl)phenyl]benzenesulfonamide?

The InChIKey is HMXUNNHGAONHOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN3O5S2.C24H20FN3O5S2.C24H22N4O5S2.C24H21N3O5S2/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;25-23-10-5-18(15-22(23)24-21-4-2-1-3-17(21)11-12-26-24)27-35(31,32)20-8-6-19(7-9-20)28-13-14-33-16-34(28,29)30;1-17-4-5-18(15-21(17)22-10-11-23-24(26-22)3-2-12-25-23)27-35(31,32)20-8-6-19(7-9-20)28-13-14-33-16-34(28,29)30;28-33(29)17-32-15-14-27(33)21-8-10-22(11-9-21)34(30,31)26-20-6-3-5-19(16-20)24-23-7-2-1-4-18(23)12-13-25-24/h1-11,14-15,27H,12-13,16H2;1-12,15,27H,13-14,16H2;2-12,15,27H,13-14,16H2,1H3;1-13,16,26H,14-15,17H2.

What are the key properties of 2-chloro-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-(3-isoquinolin-1-ylphenyl)benzenesulfonamide;4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-(4-fluoro-3-isoquinolin-1-ylphenyl)benzenesulfonamide;4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-(3-isoquinolin-1-ylphenyl)benzenesulfonamide;4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-[4-methyl-3-(1,5-naphthyridin-2-yl)phenyl]benzenesulfonamide?

2-chloro-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-(3-isoquinolin-1-ylphenyl)benzenesulfonamide;4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-(4-fluoro-3-isoquinolin-1-ylphenyl)benzenesulfonamide;4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-(3-isoquinolin-1-ylphenyl)benzenesulfonamide;4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-[4-methyl-3-(1,5-naphthyridin-2-yl)phenyl]benzenesulfonamide has a molecular weight of 2049.78 g/mol, XLogP of 15.80, 20 rotatable bonds, 4 hydrogen bond donors, and 25 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;4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-(4-fluoro-3-isoquinolin-1-ylphenyl)benzenesulfonamide;4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-(3-isoquinolin-1-ylphenyl)benzenesulfonamide;4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-[4-methyl-3-(1,5-naphthyridin-2-yl)phenyl]benzenesulfonamide is sourced from PubChem (CID 158527214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).