N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)benzenesulfonamide;4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-N-isoquinolin-6-ylbenzamide;4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-N-isoquinolin-7-ylbenzamide;4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-N-quinolin-7-ylbenzamide

C81H71ClN12O17S5 — CID 157227033

IUPACN-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)benzenesulfonamide;4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-N-isoquinolin-6-ylbenzamide;4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-N-isoquinolin-7-ylbenzamide;4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-N-quinolin-7-ylbenzamide
SMILESO=C(Nc1ccc2cccnc2c1)c1ccc(N2COCCS2(=O)=O)cc1.O=C(Nc1ccc2ccncc2c1)c1ccc(N2COCCS2(=O)=O)cc1.O=C(Nc1ccc2cnccc2c1)c1ccc(N2COCCS2(=O)=O)cc1.O=S(=O)(Nc1ccc(Cl)c(-c2nccc3ccccc23)c1)c1ccc(N2COCCS2(=O)=O)cc1
InChIInChI=1S/C24H20ClN3O5S2.3C19H17N3O4S/c25-23-10-5-18(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)28-16-33-13-14-34(28,29)30;23-19(21-17-4-1-16-12-20-8-7-15(16)11-17)14-2-5-18(6-3-14)22-13-26-9-10-27(22,24)25;23-19(21-17-4-1-14-7-8-20-12-16(14)11-17)15-2-5-18(6-3-15)22-13-26-9-10-27(22,24)25;23-19(21-16-6-3-14-2-1-9-20-18(14)12-16)15-4-7-17(8-5-15)22-13-26-10-11-27(22,24)25/h1-12,15,27H,13-14,16H2;2*1-8,11-12H,9-10,13H2,(H,21,23);1-9,12H,10-11,13H2,(H,21,23)
InChIKeyATQVBPHEICVMNF-UHFFFAOYSA-N
MW1680.31 g/mol
LogP12.31
Rot. Bonds14

About N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)benzenesulfonamide;4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-N-isoquinolin-6-ylbenzamide;4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-N-isoquinolin-7-ylbenzamide;4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-N-quinolin-7-ylbenzamide

N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)benzenesulfonamide;4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-N-isoquinolin-6-ylbenzamide;4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-N-isoquinolin-7-ylbenzamide;4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-N-quinolin-7-ylbenzamide (PubChem CID 157227033) has the molecular formula C81H71ClN12O17S5 and a molecular weight of 1680.31 g/mol. Its IUPAC name is N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)benzenesulfonamide;4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-N-isoquinolin-6-ylbenzamide;4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-N-isoquinolin-7-ylbenzamide;4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-N-quinolin-7-ylbenzamide.

Molecular Properties

Compound NameN-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)benzenesulfonamide;4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-N-isoquinolin-6-ylbenzamide;4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-N-isoquinolin-7-ylbenzamide;4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-N-quinolin-7-ylbenzamide
PubChem CID157227033
Molecular FormulaC81H71ClN12O17S5
Molecular Weight1680.31 g/mol
Exact Mass1678.34
IUPAC NameN-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)benzenesulfonamide;4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-N-isoquinolin-6-ylbenzamide;4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-N-isoquinolin-7-ylbenzamide;4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-N-quinolin-7-ylbenzamide
SMILESO=C(Nc1ccc2cccnc2c1)c1ccc(N2COCCS2(=O)=O)cc1.O=C(Nc1ccc2ccncc2c1)c1ccc(N2COCCS2(=O)=O)cc1.O=C(Nc1ccc2cnccc2c1)c1ccc(N2COCCS2(=O)=O)cc1.O=S(=O)(Nc1ccc(Cl)c(-c2nccc3ccccc23)c1)c1ccc(N2COCCS2(=O)=O)cc1
InChIInChI=1S/C24H20ClN3O5S2.3C19H17N3O4S/c25-23-10-5-18(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)28-16-33-13-14-34(28,29)30;23-19(21-17-4-1-16-12-20-8-7-15(16)11-17)14-2-5-18(6-3-14)22-13-26-9-10-27(22,24)25;23-19(21-17-4-1-14-7-8-20-12-16(14)11-17)15-2-5-18(6-3-15)22-13-26-9-10-27(22,24)25;23-19(21-16-6-3-14-2-1-9-20-18(14)12-16)15-4-7-17(8-5-15)22-13-26-10-11-27(22,24)25/h1-12,15,27H,13-14,16H2;2*1-8,11-12H,9-10,13H2,(H,21,23);1-9,12H,10-11,13H2,(H,21,23)
InChIKeyATQVBPHEICVMNF-UHFFFAOYSA-N
XLogP12.31
TPSA371.47 Ų
H-Bond Donors4
H-Bond Acceptors21
Rotatable Bonds14
Heavy Atoms116
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001680.31
LogP ≤ 512.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1021

Analyze N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)benzenesulfonamide;4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-N-isoquinolin-6-ylbenzamide;4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-N-isoquinolin-7-ylbenzamide;4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-N-quinolin-7-ylbenzamide with MolForge

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Related Compounds

N-[4-chloro-3-(2,7-naphthyridin-1-yl)phenyl]-4-(1,1-dioxothiazinan-2-yl)benzamide
CID 90129769
N-[4-chloro-3-(1,6-naphthyridin-2-yl)phenyl]-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-2-methylbenzamide
CID 90129980
2-chloro-4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-N-[4-methyl-3-(1,6-naphthyridin-5-yl)phenyl]benzamide
CID 90129988
N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-2-methylbenzamide
CID 90129989
N-[4-chloro-3-(1,6-naphthyridin-5-yl)phenyl]-4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-2-methylbenzamide
CID 90129993
N-[4-chloro-3-(1,6-naphthyridin-2-yl)phenyl]-4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-2-methylbenzamide
CID 90130000
N-[4-chloro-3-(1,6-naphthyridin-5-yl)phenyl]-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-2-methylbenzamide
CID 90130001
N-[4-chloro-3-(1,6-naphthyridin-5-yl)phenyl]-4-(1,1-dioxothiazinan-2-yl)benzamide
CID 90130034
N-[4-chloro-3-(1,6-naphthyridin-5-yl)phenyl]-4-(1,1-dioxothiazinan-2-yl)-2-methylbenzamide
CID 90130102
N-[4-chloro-3-(1,6-naphthyridin-2-yl)phenyl]-4-(1,1-dioxothiazinan-2-yl)-2-methylbenzamide
CID 90130103
N-[4-chloro-3-(1,6-naphthyridin-2-yl)phenyl]-4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)benzamide
CID 90130312
N-[4-chloro-3-(1,6-naphthyridin-2-yl)phenyl]-4-(1,1-dioxothiazinan-2-yl)benzamide
CID 118462985

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)benzenesulfonamide;4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-N-isoquinolin-6-ylbenzamide;4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-N-isoquinolin-7-ylbenzamide;4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-N-quinolin-7-ylbenzamide?
The IUPAC name of N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)benzenesulfonamide;4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-N-isoquinolin-6-ylbenzamide;4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-N-isoquinolin-7-ylbenzamide;4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-N-quinolin-7-ylbenzamide (CID 157227033) is N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)benzenesulfonamide;4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-N-isoquinolin-6-ylbenzamide;4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-N-isoquinolin-7-ylbenzamide;4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-N-quinolin-7-ylbenzamide.
What is the SMILES notation for N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)benzenesulfonamide;4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-N-isoquinolin-6-ylbenzamide;4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-N-isoquinolin-7-ylbenzamide;4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-N-quinolin-7-ylbenzamide?
The canonical SMILES for N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)benzenesulfonamide;4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-N-isoquinolin-6-ylbenzamide;4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-N-isoquinolin-7-ylbenzamide;4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-N-quinolin-7-ylbenzamide is O=C(Nc1ccc2cccnc2c1)c1ccc(N2COCCS2(=O)=O)cc1.O=C(Nc1ccc2ccncc2c1)c1ccc(N2COCCS2(=O)=O)cc1.O=C(Nc1ccc2cnccc2c1)c1ccc(N2COCCS2(=O)=O)cc1.O=S(=O)(Nc1ccc(Cl)c(-c2nccc3ccccc23)c1)c1ccc(N2COCCS2(=O)=O)cc1.
What is the InChIKey of N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)benzenesulfonamide;4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-N-isoquinolin-6-ylbenzamide;4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-N-isoquinolin-7-ylbenzamide;4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-N-quinolin-7-ylbenzamide?
The InChIKey is ATQVBPHEICVMNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN3O5S2.3C19H17N3O4S/c25-23-10-5-18(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)28-16-33-13-14-34(28,29)30;23-19(21-17-4-1-16-12-20-8-7-15(16)11-17)14-2-5-18(6-3-14)22-13-26-9-10-27(22,24)25;23-19(21-17-4-1-14-7-8-20-12-16(14)11-17)15-2-5-18(6-3-15)22-13-26-9-10-27(22,24)25;23-19(21-16-6-3-14-2-1-9-20-18(14)12-16)15-4-7-17(8-5-15)22-13-26-10-11-27(22,24)25/h1-12,15,27H,13-14,16H2;2*1-8,11-12H,9-10,13H2,(H,21,23);1-9,12H,10-11,13H2,(H,21,23).
What are the key properties of N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)benzenesulfonamide;4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-N-isoquinolin-6-ylbenzamide;4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-N-isoquinolin-7-ylbenzamide;4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-N-quinolin-7-ylbenzamide?
N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)benzenesulfonamide;4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-N-isoquinolin-6-ylbenzamide;4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-N-isoquinolin-7-ylbenzamide;4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-N-quinolin-7-ylbenzamide has a molecular weight of 1680.31 g/mol, XLogP of 12.31, 14 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)benzenesulfonamide;4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-N-isoquinolin-6-ylbenzamide;4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-N-isoquinolin-7-ylbenzamide;4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-N-quinolin-7-ylbenzamide is sourced from PubChem (CID 157227033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).