N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(1,1-dioxothiazinan-2-yl)benzenesulfonamide;4-(1,1-dioxothiazinan-2-yl)-N-isoquinolin-6-ylbenzamide;4-(1,1-dioxothiazinan-2-yl)-N-isoquinolin-7-ylbenzamide;4-(1,1-dioxothiazinan-2-yl)-N-quinolin-7-ylbenzamide

C85H79ClN12O13S5 — CID 157351298

IUPACN-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(1,1-dioxothiazinan-2-yl)benzenesulfonamide;4-(1,1-dioxothiazinan-2-yl)-N-isoquinolin-6-ylbenzamide;4-(1,1-dioxothiazinan-2-yl)-N-isoquinolin-7-ylbenzamide;4-(1,1-dioxothiazinan-2-yl)-N-quinolin-7-ylbenzamide
SMILESO=C(Nc1ccc2cccnc2c1)c1ccc(N2CCCCS2(=O)=O)cc1.O=C(Nc1ccc2ccncc2c1)c1ccc(N2CCCCS2(=O)=O)cc1.O=C(Nc1ccc2cnccc2c1)c1ccc(N2CCCCS2(=O)=O)cc1.O=S(=O)(Nc1ccc(Cl)c(-c2nccc3ccccc23)c1)c1ccc(N2CCCCS2(=O)=O)cc1
InChIInChI=1S/C25H22ClN3O4S2.3C20H19N3O3S/c26-24-12-7-19(17-23(24)25-22-6-2-1-5-18(22)13-14-27-25)28-35(32,33)21-10-8-20(9-11-21)29-15-3-4-16-34(29,30)31;24-20(22-18-6-3-17-14-21-10-9-16(17)13-18)15-4-7-19(8-5-15)23-11-1-2-12-27(23,25)26;24-20(22-18-6-3-15-9-10-21-14-17(15)13-18)16-4-7-19(8-5-16)23-11-1-2-12-27(23,25)26;24-20(22-17-8-5-15-4-3-11-21-19(15)14-17)16-6-9-18(10-7-16)23-12-1-2-13-27(23,25)26/h1-2,5-14,17,28H,3-4,15-16H2;2*3-10,13-14H,1-2,11-12H2,(H,22,24);3-11,14H,1-2,12-13H2,(H,22,24)
InChIKeyBHOHPTWPFSPESE-UHFFFAOYSA-N
MW1672.43 g/mol
LogP15.54
Rot. Bonds14

About N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(1,1-dioxothiazinan-2-yl)benzenesulfonamide;4-(1,1-dioxothiazinan-2-yl)-N-isoquinolin-6-ylbenzamide;4-(1,1-dioxothiazinan-2-yl)-N-isoquinolin-7-ylbenzamide;4-(1,1-dioxothiazinan-2-yl)-N-quinolin-7-ylbenzamide

N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(1,1-dioxothiazinan-2-yl)benzenesulfonamide;4-(1,1-dioxothiazinan-2-yl)-N-isoquinolin-6-ylbenzamide;4-(1,1-dioxothiazinan-2-yl)-N-isoquinolin-7-ylbenzamide;4-(1,1-dioxothiazinan-2-yl)-N-quinolin-7-ylbenzamide (PubChem CID 157351298) has the molecular formula C85H79ClN12O13S5 and a molecular weight of 1672.43 g/mol. Its IUPAC name is N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(1,1-dioxothiazinan-2-yl)benzenesulfonamide;4-(1,1-dioxothiazinan-2-yl)-N-isoquinolin-6-ylbenzamide;4-(1,1-dioxothiazinan-2-yl)-N-isoquinolin-7-ylbenzamide;4-(1,1-dioxothiazinan-2-yl)-N-quinolin-7-ylbenzamide.

Molecular Properties

Compound NameN-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(1,1-dioxothiazinan-2-yl)benzenesulfonamide;4-(1,1-dioxothiazinan-2-yl)-N-isoquinolin-6-ylbenzamide;4-(1,1-dioxothiazinan-2-yl)-N-isoquinolin-7-ylbenzamide;4-(1,1-dioxothiazinan-2-yl)-N-quinolin-7-ylbenzamide
PubChem CID157351298
Molecular FormulaC85H79ClN12O13S5
Molecular Weight1672.43 g/mol
Exact Mass1670.42
IUPAC NameN-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(1,1-dioxothiazinan-2-yl)benzenesulfonamide;4-(1,1-dioxothiazinan-2-yl)-N-isoquinolin-6-ylbenzamide;4-(1,1-dioxothiazinan-2-yl)-N-isoquinolin-7-ylbenzamide;4-(1,1-dioxothiazinan-2-yl)-N-quinolin-7-ylbenzamide
SMILESO=C(Nc1ccc2cccnc2c1)c1ccc(N2CCCCS2(=O)=O)cc1.O=C(Nc1ccc2ccncc2c1)c1ccc(N2CCCCS2(=O)=O)cc1.O=C(Nc1ccc2cnccc2c1)c1ccc(N2CCCCS2(=O)=O)cc1.O=S(=O)(Nc1ccc(Cl)c(-c2nccc3ccccc23)c1)c1ccc(N2CCCCS2(=O)=O)cc1
InChIInChI=1S/C25H22ClN3O4S2.3C20H19N3O3S/c26-24-12-7-19(17-23(24)25-22-6-2-1-5-18(22)13-14-27-25)28-35(32,33)21-10-8-20(9-11-21)29-15-3-4-16-34(29,30)31;24-20(22-18-6-3-17-14-21-10-9-16(17)13-18)15-4-7-19(8-5-15)23-11-1-2-12-27(23,25)26;24-20(22-18-6-3-15-9-10-21-14-17(15)13-18)16-4-7-19(8-5-16)23-11-1-2-12-27(23,25)26;24-20(22-17-8-5-15-4-3-11-21-19(15)14-17)16-6-9-18(10-7-16)23-12-1-2-13-27(23,25)26/h1-2,5-14,17,28H,3-4,15-16H2;2*3-10,13-14H,1-2,11-12H2,(H,22,24);3-11,14H,1-2,12-13H2,(H,22,24)
InChIKeyBHOHPTWPFSPESE-UHFFFAOYSA-N
XLogP15.54
TPSA334.55 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds14
Heavy Atoms116
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001672.43
LogP ≤ 515.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Analyze N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(1,1-dioxothiazinan-2-yl)benzenesulfonamide;4-(1,1-dioxothiazinan-2-yl)-N-isoquinolin-6-ylbenzamide;4-(1,1-dioxothiazinan-2-yl)-N-isoquinolin-7-ylbenzamide;4-(1,1-dioxothiazinan-2-yl)-N-quinolin-7-ylbenzamide with MolForge

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Related Compounds

4-acetamido-N-(4-chloro-3-isoquinolin-1-ylphenyl)benzamide;2-chloro-N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-methylsulfonylbenzamide;2-chloro-N-(4-chloro-3-pyridin-2-ylphenyl)-4-methylsulfonylbenzamide;N-(4-chloro-3-isoquinolin-1-ylphenyl)-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide
CID 159088662
2-chloro-N-(4-chloro-3-pyridin-2-ylphenyl)-4-sulfamoylbenzamide;N-(4-chloro-3-pyridin-2-ylphenyl)-4-(methanesulfonamido)benzamide;N-(4-chloro-3-pyridin-2-ylphenyl)-4-(piperidin-4-ylmethyl)benzamide;N-(4-chloro-3-pyridin-2-ylphenyl)-4-(2,2,2-trifluoroethylsulfamoyl)benzamide
CID 159665512
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-(1,1-dioxothiazepan-2-yl)-2-methylbenzamide
CID 90129816
N-[4-chloro-3-(1,6-naphthyridin-5-yl)phenyl]-4-(1,1-dioxothiazepan-2-yl)-2-methylbenzamide
CID 90129835
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-(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-2-yl)phenyl]-4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylbenzamide
CID 90130012
2-chloro-N-[4-chloro-3-(1,6-naphthyridin-2-yl)phenyl]-4-(1,1-dioxothiazinan-2-yl)benzamide
CID 90130020

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(1,1-dioxothiazinan-2-yl)benzenesulfonamide;4-(1,1-dioxothiazinan-2-yl)-N-isoquinolin-6-ylbenzamide;4-(1,1-dioxothiazinan-2-yl)-N-isoquinolin-7-ylbenzamide;4-(1,1-dioxothiazinan-2-yl)-N-quinolin-7-ylbenzamide?
The IUPAC name of N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(1,1-dioxothiazinan-2-yl)benzenesulfonamide;4-(1,1-dioxothiazinan-2-yl)-N-isoquinolin-6-ylbenzamide;4-(1,1-dioxothiazinan-2-yl)-N-isoquinolin-7-ylbenzamide;4-(1,1-dioxothiazinan-2-yl)-N-quinolin-7-ylbenzamide (CID 157351298) is N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(1,1-dioxothiazinan-2-yl)benzenesulfonamide;4-(1,1-dioxothiazinan-2-yl)-N-isoquinolin-6-ylbenzamide;4-(1,1-dioxothiazinan-2-yl)-N-isoquinolin-7-ylbenzamide;4-(1,1-dioxothiazinan-2-yl)-N-quinolin-7-ylbenzamide.
What is the SMILES notation for N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(1,1-dioxothiazinan-2-yl)benzenesulfonamide;4-(1,1-dioxothiazinan-2-yl)-N-isoquinolin-6-ylbenzamide;4-(1,1-dioxothiazinan-2-yl)-N-isoquinolin-7-ylbenzamide;4-(1,1-dioxothiazinan-2-yl)-N-quinolin-7-ylbenzamide?
The canonical SMILES for N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(1,1-dioxothiazinan-2-yl)benzenesulfonamide;4-(1,1-dioxothiazinan-2-yl)-N-isoquinolin-6-ylbenzamide;4-(1,1-dioxothiazinan-2-yl)-N-isoquinolin-7-ylbenzamide;4-(1,1-dioxothiazinan-2-yl)-N-quinolin-7-ylbenzamide is O=C(Nc1ccc2cccnc2c1)c1ccc(N2CCCCS2(=O)=O)cc1.O=C(Nc1ccc2ccncc2c1)c1ccc(N2CCCCS2(=O)=O)cc1.O=C(Nc1ccc2cnccc2c1)c1ccc(N2CCCCS2(=O)=O)cc1.O=S(=O)(Nc1ccc(Cl)c(-c2nccc3ccccc23)c1)c1ccc(N2CCCCS2(=O)=O)cc1.
What is the InChIKey of N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(1,1-dioxothiazinan-2-yl)benzenesulfonamide;4-(1,1-dioxothiazinan-2-yl)-N-isoquinolin-6-ylbenzamide;4-(1,1-dioxothiazinan-2-yl)-N-isoquinolin-7-ylbenzamide;4-(1,1-dioxothiazinan-2-yl)-N-quinolin-7-ylbenzamide?
The InChIKey is BHOHPTWPFSPESE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN3O4S2.3C20H19N3O3S/c26-24-12-7-19(17-23(24)25-22-6-2-1-5-18(22)13-14-27-25)28-35(32,33)21-10-8-20(9-11-21)29-15-3-4-16-34(29,30)31;24-20(22-18-6-3-17-14-21-10-9-16(17)13-18)15-4-7-19(8-5-15)23-11-1-2-12-27(23,25)26;24-20(22-18-6-3-15-9-10-21-14-17(15)13-18)16-4-7-19(8-5-16)23-11-1-2-12-27(23,25)26;24-20(22-17-8-5-15-4-3-11-21-19(15)14-17)16-6-9-18(10-7-16)23-12-1-2-13-27(23,25)26/h1-2,5-14,17,28H,3-4,15-16H2;2*3-10,13-14H,1-2,11-12H2,(H,22,24);3-11,14H,1-2,12-13H2,(H,22,24).
What are the key properties of N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(1,1-dioxothiazinan-2-yl)benzenesulfonamide;4-(1,1-dioxothiazinan-2-yl)-N-isoquinolin-6-ylbenzamide;4-(1,1-dioxothiazinan-2-yl)-N-isoquinolin-7-ylbenzamide;4-(1,1-dioxothiazinan-2-yl)-N-quinolin-7-ylbenzamide?
N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(1,1-dioxothiazinan-2-yl)benzenesulfonamide;4-(1,1-dioxothiazinan-2-yl)-N-isoquinolin-6-ylbenzamide;4-(1,1-dioxothiazinan-2-yl)-N-isoquinolin-7-ylbenzamide;4-(1,1-dioxothiazinan-2-yl)-N-quinolin-7-ylbenzamide has a molecular weight of 1672.43 g/mol, XLogP of 15.54, 14 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(1,1-dioxothiazinan-2-yl)benzenesulfonamide;4-(1,1-dioxothiazinan-2-yl)-N-isoquinolin-6-ylbenzamide;4-(1,1-dioxothiazinan-2-yl)-N-isoquinolin-7-ylbenzamide;4-(1,1-dioxothiazinan-2-yl)-N-quinolin-7-ylbenzamide is sourced from PubChem (CID 157351298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).