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

C96H82Cl3N13O20S8 — CID 160587713

IUPAC2-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-(1,6-naphthyridin-2-yl)phenyl]benzenesulfonamide;2-chloro-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-(3-quinolin-2-ylphenyl)benzenesulfonamide;4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-(4-methyl-3-quinolin-2-ylphenyl)benzenesulfonamide
SMILESCc1ccc(NS(=O)(=O)c2ccc(N3CCOCS3(=O)=O)cc2)cc1-c1ccc2ccccc2n1.O=S(=O)(Nc1cccc(-c2ccc3ccccc3n2)c1)c1ccc(N2CCOCS2(=O)=O)cc1Cl.O=S(=O)(Nc1cccc(-c2ccc3cnccc3n2)c1)c1ccc(N2CCOCS2(=O)=O)cc1Cl.O=S(=O)(Nc1cccc(-c2nccc3ccccc23)c1)c1ccc(N2CCOCS2(=O)=O)cc1Cl
InChIInChI=1S/C25H23N3O5S2.2C24H20ClN3O5S2.C23H19ClN4O5S2/c1-18-6-8-20(16-23(18)25-13-7-19-4-2-3-5-24(19)26-25)27-35(31,32)22-11-9-21(10-12-22)28-14-15-33-17-34(28,29)30;25-21-15-20(28-12-13-33-16-34(28,29)30)9-11-24(21)35(31,32)27-19-6-3-5-18(14-19)23-10-8-17-4-1-2-7-22(17)26-23;25-22-15-20(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;24-20-13-19(28-10-11-33-15-34(28,29)30)5-7-23(20)35(31,32)27-18-3-1-2-16(12-18)21-6-4-17-14-25-9-8-22(17)26-21/h2-13,16,27H,14-15,17H2,1H3;2*1-11,14-15,27H,12-13,16H2;1-9,12-14,27H,10-11,15H2
InChIKeyRCPKXZHNUIAWBG-UHFFFAOYSA-N
MW2100.68 g/mol
LogP16.97
Rot. Bonds20

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

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-(1,6-naphthyridin-2-yl)phenyl]benzenesulfonamide;2-chloro-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-(3-quinolin-2-ylphenyl)benzenesulfonamide;4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-(4-methyl-3-quinolin-2-ylphenyl)benzenesulfonamide (PubChem CID 160587713) has the molecular formula C96H82Cl3N13O20S8 and a molecular weight of 2100.68 g/mol. Its IUPAC name is 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-(1,6-naphthyridin-2-yl)phenyl]benzenesulfonamide;2-chloro-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-(3-quinolin-2-ylphenyl)benzenesulfonamide;4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-(4-methyl-3-quinolin-2-ylphenyl)benzenesulfonamide.

Molecular Properties

Compound Name2-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-(1,6-naphthyridin-2-yl)phenyl]benzenesulfonamide;2-chloro-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-(3-quinolin-2-ylphenyl)benzenesulfonamide;4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-(4-methyl-3-quinolin-2-ylphenyl)benzenesulfonamide
PubChem CID160587713
Molecular FormulaC96H82Cl3N13O20S8
Molecular Weight2100.68 g/mol
Exact Mass2097.26
IUPAC Name2-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-(1,6-naphthyridin-2-yl)phenyl]benzenesulfonamide;2-chloro-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-(3-quinolin-2-ylphenyl)benzenesulfonamide;4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-(4-methyl-3-quinolin-2-ylphenyl)benzenesulfonamide
SMILESCc1ccc(NS(=O)(=O)c2ccc(N3CCOCS3(=O)=O)cc2)cc1-c1ccc2ccccc2n1.O=S(=O)(Nc1cccc(-c2ccc3ccccc3n2)c1)c1ccc(N2CCOCS2(=O)=O)cc1Cl.O=S(=O)(Nc1cccc(-c2ccc3cnccc3n2)c1)c1ccc(N2CCOCS2(=O)=O)cc1Cl.O=S(=O)(Nc1cccc(-c2nccc3ccccc23)c1)c1ccc(N2CCOCS2(=O)=O)cc1Cl
InChIInChI=1S/C25H23N3O5S2.2C24H20ClN3O5S2.C23H19ClN4O5S2/c1-18-6-8-20(16-23(18)25-13-7-19-4-2-3-5-24(19)26-25)27-35(31,32)22-11-9-21(10-12-22)28-14-15-33-17-34(28,29)30;25-21-15-20(28-12-13-33-16-34(28,29)30)9-11-24(21)35(31,32)27-19-6-3-5-18(14-19)23-10-8-17-4-1-2-7-22(17)26-23;25-22-15-20(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;24-20-13-19(28-10-11-33-15-34(28,29)30)5-7-23(20)35(31,32)27-18-3-1-2-16(12-18)21-6-4-17-14-25-9-8-22(17)26-21/h2-13,16,27H,14-15,17H2,1H3;2*1-11,14-15,27H,12-13,16H2;1-9,12-14,27H,10-11,15H2
InChIKeyRCPKXZHNUIAWBG-UHFFFAOYSA-N
XLogP16.97
TPSA435.57 Ų
H-Bond Donors4
H-Bond Acceptors25
Rotatable Bonds20
Heavy Atoms140
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002100.68
LogP ≤ 516.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1025

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

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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;2-chloro-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-[3-(1,6-naphthyridin-2-yl)phenyl]benzenesulfonamide;2-chloro-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-(3-quinolin-2-ylphenyl)benzenesulfonamide;4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-(4-methyl-3-quinolin-2-ylphenyl)benzenesulfonamide?
The IUPAC name 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-(1,6-naphthyridin-2-yl)phenyl]benzenesulfonamide;2-chloro-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-(3-quinolin-2-ylphenyl)benzenesulfonamide;4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-(4-methyl-3-quinolin-2-ylphenyl)benzenesulfonamide (CID 160587713) is 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-(1,6-naphthyridin-2-yl)phenyl]benzenesulfonamide;2-chloro-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-(3-quinolin-2-ylphenyl)benzenesulfonamide;4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-(4-methyl-3-quinolin-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-ylphenyl)benzenesulfonamide;2-chloro-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-[3-(1,6-naphthyridin-2-yl)phenyl]benzenesulfonamide;2-chloro-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-(3-quinolin-2-ylphenyl)benzenesulfonamide;4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-(4-methyl-3-quinolin-2-ylphenyl)benzenesulfonamide?
The canonical SMILES for 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-(1,6-naphthyridin-2-yl)phenyl]benzenesulfonamide;2-chloro-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-(3-quinolin-2-ylphenyl)benzenesulfonamide;4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-(4-methyl-3-quinolin-2-ylphenyl)benzenesulfonamide is Cc1ccc(NS(=O)(=O)c2ccc(N3CCOCS3(=O)=O)cc2)cc1-c1ccc2ccccc2n1.O=S(=O)(Nc1cccc(-c2ccc3ccccc3n2)c1)c1ccc(N2CCOCS2(=O)=O)cc1Cl.O=S(=O)(Nc1cccc(-c2ccc3cnccc3n2)c1)c1ccc(N2CCOCS2(=O)=O)cc1Cl.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;2-chloro-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-[3-(1,6-naphthyridin-2-yl)phenyl]benzenesulfonamide;2-chloro-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-(3-quinolin-2-ylphenyl)benzenesulfonamide;4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-(4-methyl-3-quinolin-2-ylphenyl)benzenesulfonamide?
The InChIKey is RCPKXZHNUIAWBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O5S2.2C24H20ClN3O5S2.C23H19ClN4O5S2/c1-18-6-8-20(16-23(18)25-13-7-19-4-2-3-5-24(19)26-25)27-35(31,32)22-11-9-21(10-12-22)28-14-15-33-17-34(28,29)30;25-21-15-20(28-12-13-33-16-34(28,29)30)9-11-24(21)35(31,32)27-19-6-3-5-18(14-19)23-10-8-17-4-1-2-7-22(17)26-23;25-22-15-20(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;24-20-13-19(28-10-11-33-15-34(28,29)30)5-7-23(20)35(31,32)27-18-3-1-2-16(12-18)21-6-4-17-14-25-9-8-22(17)26-21/h2-13,16,27H,14-15,17H2,1H3;2*1-11,14-15,27H,12-13,16H2;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-ylphenyl)benzenesulfonamide;2-chloro-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-[3-(1,6-naphthyridin-2-yl)phenyl]benzenesulfonamide;2-chloro-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-(3-quinolin-2-ylphenyl)benzenesulfonamide;4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-(4-methyl-3-quinolin-2-ylphenyl)benzenesulfonamide?
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-(1,6-naphthyridin-2-yl)phenyl]benzenesulfonamide;2-chloro-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-(3-quinolin-2-ylphenyl)benzenesulfonamide;4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-(4-methyl-3-quinolin-2-ylphenyl)benzenesulfonamide has a molecular weight of 2100.68 g/mol, XLogP of 16.97, 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;2-chloro-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-[3-(1,6-naphthyridin-2-yl)phenyl]benzenesulfonamide;2-chloro-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-(3-quinolin-2-ylphenyl)benzenesulfonamide;4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-(4-methyl-3-quinolin-2-ylphenyl)benzenesulfonamide is sourced from PubChem (CID 160587713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).