2-chloro-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-(3-isoquinolin-1-yl-4-methylphenyl)benzenesulfonamide;2-chloro-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-[4-methyl-3-(1,6-naphthyridin-2-yl)phenyl]benzenesulfonamide;2-chloro-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-(3-quinazolin-2-ylphenyl)benzenesulfonamide;4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-(4-methyl-3-quinazolin-2-ylphenyl)benzenesulfonamide

C96H84Cl3N15O20S8 — CID 159117634

IUPAC2-chloro-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-(3-isoquinolin-1-yl-4-methylphenyl)benzenesulfonamide;2-chloro-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-[4-methyl-3-(1,6-naphthyridin-2-yl)phenyl]benzenesulfonamide;2-chloro-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-(3-quinazolin-2-ylphenyl)benzenesulfonamide;4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-(4-methyl-3-quinazolin-2-ylphenyl)benzenesulfonamide
SMILESCc1ccc(NS(=O)(=O)c2ccc(N3CCOCS3(=O)=O)cc2)cc1-c1ncc2ccccc2n1.Cc1ccc(NS(=O)(=O)c2ccc(N3CCOCS3(=O)=O)cc2Cl)cc1-c1ccc2cnccc2n1.Cc1ccc(NS(=O)(=O)c2ccc(N3CCOCS3(=O)=O)cc2Cl)cc1-c1nccc2ccccc12.O=S(=O)(Nc1cccc(-c2ncc3ccccc3n2)c1)c1ccc(N2CCOCS2(=O)=O)cc1Cl
InChIInChI=1S/C25H22ClN3O5S2.C24H21ClN4O5S2.C24H22N4O5S2.C23H19ClN4O5S2/c1-17-6-7-19(14-22(17)25-21-5-3-2-4-18(21)10-11-27-25)28-36(32,33)24-9-8-20(15-23(24)26)29-12-13-34-16-35(29,30)31;1-16-2-4-18(12-20(16)23-6-3-17-14-26-9-8-22(17)27-23)28-36(32,33)24-7-5-19(13-21(24)25)29-10-11-34-15-35(29,30)31;1-17-6-7-19(14-22(17)24-25-15-18-4-2-3-5-23(18)26-24)27-35(31,32)21-10-8-20(9-11-21)28-12-13-33-16-34(28,29)30;24-20-13-19(28-10-11-33-15-34(28,29)30)8-9-22(20)35(31,32)27-18-6-3-5-16(12-18)23-25-14-17-4-1-2-7-21(17)26-23/h2-11,14-15,28H,12-13,16H2,1H3;2-9,12-14,28H,10-11,15H2,1H3;2-11,14-15,27H,12-13,16H2,1H3;1-9,12-14,27H,10-11,15H2
InChIKeyKFHBNAJLRBQKOI-UHFFFAOYSA-N
MW2130.71 g/mol
LogP16.38
Rot. Bonds20

About 2-chloro-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-(3-isoquinolin-1-yl-4-methylphenyl)benzenesulfonamide;2-chloro-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-[4-methyl-3-(1,6-naphthyridin-2-yl)phenyl]benzenesulfonamide;2-chloro-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-(3-quinazolin-2-ylphenyl)benzenesulfonamide;4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-(4-methyl-3-quinazolin-2-ylphenyl)benzenesulfonamide

2-chloro-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-(3-isoquinolin-1-yl-4-methylphenyl)benzenesulfonamide;2-chloro-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-[4-methyl-3-(1,6-naphthyridin-2-yl)phenyl]benzenesulfonamide;2-chloro-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-(3-quinazolin-2-ylphenyl)benzenesulfonamide;4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-(4-methyl-3-quinazolin-2-ylphenyl)benzenesulfonamide (PubChem CID 159117634) has the molecular formula C96H84Cl3N15O20S8 and a molecular weight of 2130.71 g/mol. Its IUPAC name is 2-chloro-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-(3-isoquinolin-1-yl-4-methylphenyl)benzenesulfonamide;2-chloro-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-[4-methyl-3-(1,6-naphthyridin-2-yl)phenyl]benzenesulfonamide;2-chloro-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-(3-quinazolin-2-ylphenyl)benzenesulfonamide;4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-(4-methyl-3-quinazolin-2-ylphenyl)benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-(3-isoquinolin-1-yl-4-methylphenyl)benzenesulfonamide;2-chloro-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-[4-methyl-3-(1,6-naphthyridin-2-yl)phenyl]benzenesulfonamide;2-chloro-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-(3-quinazolin-2-ylphenyl)benzenesulfonamide;4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-(4-methyl-3-quinazolin-2-ylphenyl)benzenesulfonamide
PubChem CID159117634
Molecular FormulaC96H84Cl3N15O20S8
Molecular Weight2130.71 g/mol
Exact Mass2127.28
IUPAC Name2-chloro-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-(3-isoquinolin-1-yl-4-methylphenyl)benzenesulfonamide;2-chloro-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-[4-methyl-3-(1,6-naphthyridin-2-yl)phenyl]benzenesulfonamide;2-chloro-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-(3-quinazolin-2-ylphenyl)benzenesulfonamide;4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-(4-methyl-3-quinazolin-2-ylphenyl)benzenesulfonamide
SMILESCc1ccc(NS(=O)(=O)c2ccc(N3CCOCS3(=O)=O)cc2)cc1-c1ncc2ccccc2n1.Cc1ccc(NS(=O)(=O)c2ccc(N3CCOCS3(=O)=O)cc2Cl)cc1-c1ccc2cnccc2n1.Cc1ccc(NS(=O)(=O)c2ccc(N3CCOCS3(=O)=O)cc2Cl)cc1-c1nccc2ccccc12.O=S(=O)(Nc1cccc(-c2ncc3ccccc3n2)c1)c1ccc(N2CCOCS2(=O)=O)cc1Cl
InChIInChI=1S/C25H22ClN3O5S2.C24H21ClN4O5S2.C24H22N4O5S2.C23H19ClN4O5S2/c1-17-6-7-19(14-22(17)25-21-5-3-2-4-18(21)10-11-27-25)28-36(32,33)24-9-8-20(15-23(24)26)29-12-13-34-16-35(29,30)31;1-16-2-4-18(12-20(16)23-6-3-17-14-26-9-8-22(17)27-23)28-36(32,33)24-7-5-19(13-21(24)25)29-10-11-34-15-35(29,30)31;1-17-6-7-19(14-22(17)24-25-15-18-4-2-3-5-23(18)26-24)27-35(31,32)21-10-8-20(9-11-21)28-12-13-33-16-34(28,29)30;24-20-13-19(28-10-11-33-15-34(28,29)30)8-9-22(20)35(31,32)27-18-6-3-5-16(12-18)23-25-14-17-4-1-2-7-21(17)26-23/h2-11,14-15,28H,12-13,16H2,1H3;2-9,12-14,28H,10-11,15H2,1H3;2-11,14-15,27H,12-13,16H2,1H3;1-9,12-14,27H,10-11,15H2
InChIKeyKFHBNAJLRBQKOI-UHFFFAOYSA-N
XLogP16.38
TPSA461.35 Ų
H-Bond Donors4
H-Bond Acceptors27
Rotatable Bonds20
Heavy Atoms142
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002130.71
LogP ≤ 516.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1027

Analyze 2-chloro-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-(3-isoquinolin-1-yl-4-methylphenyl)benzenesulfonamide;2-chloro-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-[4-methyl-3-(1,6-naphthyridin-2-yl)phenyl]benzenesulfonamide;2-chloro-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-(3-quinazolin-2-ylphenyl)benzenesulfonamide;4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-(4-methyl-3-quinazolin-2-ylphenyl)benzenesulfonamide with MolForge

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Related Compounds

2-chloro-N-(4-chloro-3-quinazolin-2-ylphenyl)-4-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)benzenesulfonamide;2-chloro-4-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)-N-(3-isoquinolin-1-yl-4-methylphenyl)benzenesulfonamide;2-chloro-4-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)-N-[4-methyl-3-(1,6-naphthyridin-2-yl)phenyl]benzenesulfonamide;4-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)-N-(4-methyl-3-quinazolin-2-ylphenyl)benzenesulfonamide
CID 158207413
4-(1,1-dioxothiazepan-2-yl)-N-(3-isoquinolin-1-yl-4-methylphenyl)benzenesulfonamide
CID 90130060
4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-N-(3-isoquinolin-1-yl-4-methylphenyl)benzenesulfonamide
CID 90130072
2-chloro-N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(1,1-dioxothiazinan-2-yl)benzenesulfonamide
CID 90129948
4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methyl-N-(4-methyl-3-quinazolin-2-ylphenyl)benzenesulfonamide
CID 118462982
4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-(4-methyl-3-quinazolin-2-ylphenyl)benzenesulfinamide
CID 90129880
2-chloro-4-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-(3-isoquinolin-1-ylphenyl)benzamide;N-(4-chloro-3-quinolin-2-ylphenyl)-4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide;4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-fluoro-N-(3-isoquinolin-1-ylphenyl)benzamide;4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-fluoro-N-[3-(1,6-naphthyridin-2-yl)phenyl]benzamide
CID 158606981
N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(1,1-dioxothiazinan-2-yl)benzenesulfonamide
CID 90129962
N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)benzenesulfonamide
CID 123931262
N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-2-methylbenzamide
CID 90129976
2-chloro-4-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[3-(1,6-naphthyridin-5-yl)phenyl]benzamide;N-(4-chloro-3-quinolin-2-ylphenyl)-4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide;4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-fluoro-N-(3-isoquinolin-1-ylphenyl)benzamide;4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-fluoro-N-[3-(1,6-naphthyridin-2-yl)phenyl]benzamide
CID 160703858
N-[2-chloro-4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]sulfanyl-3-isoquinolin-1-yl-4-methylaniline
CID 144620827

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-yl-4-methylphenyl)benzenesulfonamide;2-chloro-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-[4-methyl-3-(1,6-naphthyridin-2-yl)phenyl]benzenesulfonamide;2-chloro-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-(3-quinazolin-2-ylphenyl)benzenesulfonamide;4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-(4-methyl-3-quinazolin-2-ylphenyl)benzenesulfonamide?
The IUPAC name of 2-chloro-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-(3-isoquinolin-1-yl-4-methylphenyl)benzenesulfonamide;2-chloro-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-[4-methyl-3-(1,6-naphthyridin-2-yl)phenyl]benzenesulfonamide;2-chloro-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-(3-quinazolin-2-ylphenyl)benzenesulfonamide;4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-(4-methyl-3-quinazolin-2-ylphenyl)benzenesulfonamide (CID 159117634) is 2-chloro-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-(3-isoquinolin-1-yl-4-methylphenyl)benzenesulfonamide;2-chloro-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-[4-methyl-3-(1,6-naphthyridin-2-yl)phenyl]benzenesulfonamide;2-chloro-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-(3-quinazolin-2-ylphenyl)benzenesulfonamide;4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-(4-methyl-3-quinazolin-2-ylphenyl)benzenesulfonamide.
What is the SMILES notation for 2-chloro-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-(3-isoquinolin-1-yl-4-methylphenyl)benzenesulfonamide;2-chloro-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-[4-methyl-3-(1,6-naphthyridin-2-yl)phenyl]benzenesulfonamide;2-chloro-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-(3-quinazolin-2-ylphenyl)benzenesulfonamide;4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-(4-methyl-3-quinazolin-2-ylphenyl)benzenesulfonamide?
The canonical SMILES for 2-chloro-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-(3-isoquinolin-1-yl-4-methylphenyl)benzenesulfonamide;2-chloro-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-[4-methyl-3-(1,6-naphthyridin-2-yl)phenyl]benzenesulfonamide;2-chloro-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-(3-quinazolin-2-ylphenyl)benzenesulfonamide;4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-(4-methyl-3-quinazolin-2-ylphenyl)benzenesulfonamide is Cc1ccc(NS(=O)(=O)c2ccc(N3CCOCS3(=O)=O)cc2)cc1-c1ncc2ccccc2n1.Cc1ccc(NS(=O)(=O)c2ccc(N3CCOCS3(=O)=O)cc2Cl)cc1-c1ccc2cnccc2n1.Cc1ccc(NS(=O)(=O)c2ccc(N3CCOCS3(=O)=O)cc2Cl)cc1-c1nccc2ccccc12.O=S(=O)(Nc1cccc(-c2ncc3ccccc3n2)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-yl-4-methylphenyl)benzenesulfonamide;2-chloro-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-[4-methyl-3-(1,6-naphthyridin-2-yl)phenyl]benzenesulfonamide;2-chloro-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-(3-quinazolin-2-ylphenyl)benzenesulfonamide;4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-(4-methyl-3-quinazolin-2-ylphenyl)benzenesulfonamide?
The InChIKey is KFHBNAJLRBQKOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN3O5S2.C24H21ClN4O5S2.C24H22N4O5S2.C23H19ClN4O5S2/c1-17-6-7-19(14-22(17)25-21-5-3-2-4-18(21)10-11-27-25)28-36(32,33)24-9-8-20(15-23(24)26)29-12-13-34-16-35(29,30)31;1-16-2-4-18(12-20(16)23-6-3-17-14-26-9-8-22(17)27-23)28-36(32,33)24-7-5-19(13-21(24)25)29-10-11-34-15-35(29,30)31;1-17-6-7-19(14-22(17)24-25-15-18-4-2-3-5-23(18)26-24)27-35(31,32)21-10-8-20(9-11-21)28-12-13-33-16-34(28,29)30;24-20-13-19(28-10-11-33-15-34(28,29)30)8-9-22(20)35(31,32)27-18-6-3-5-16(12-18)23-25-14-17-4-1-2-7-21(17)26-23/h2-11,14-15,28H,12-13,16H2,1H3;2-9,12-14,28H,10-11,15H2,1H3;2-11,14-15,27H,12-13,16H2,1H3;1-9,12-14,27H,10-11,15H2.
What are the key properties of 2-chloro-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-(3-isoquinolin-1-yl-4-methylphenyl)benzenesulfonamide;2-chloro-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-[4-methyl-3-(1,6-naphthyridin-2-yl)phenyl]benzenesulfonamide;2-chloro-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-(3-quinazolin-2-ylphenyl)benzenesulfonamide;4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-(4-methyl-3-quinazolin-2-ylphenyl)benzenesulfonamide?
2-chloro-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-(3-isoquinolin-1-yl-4-methylphenyl)benzenesulfonamide;2-chloro-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-[4-methyl-3-(1,6-naphthyridin-2-yl)phenyl]benzenesulfonamide;2-chloro-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-(3-quinazolin-2-ylphenyl)benzenesulfonamide;4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-(4-methyl-3-quinazolin-2-ylphenyl)benzenesulfonamide has a molecular weight of 2130.71 g/mol, XLogP of 16.38, 20 rotatable bonds, 4 hydrogen bond donors, and 27 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-yl-4-methylphenyl)benzenesulfonamide;2-chloro-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-[4-methyl-3-(1,6-naphthyridin-2-yl)phenyl]benzenesulfonamide;2-chloro-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-(3-quinazolin-2-ylphenyl)benzenesulfonamide;4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-(4-methyl-3-quinazolin-2-ylphenyl)benzenesulfonamide is sourced from PubChem (CID 159117634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).