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

C89H87ClN12O13S5 — CID 157068843

IUPACN-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(1,1-dioxothiazepan-2-yl)benzenesulfonamide;4-(1,1-dioxothiazepan-2-yl)-N-isoquinolin-6-ylbenzamide;4-(1,1-dioxothiazepan-2-yl)-N-isoquinolin-7-ylbenzamide;4-(1,1-dioxothiazepan-2-yl)-N-quinolin-7-ylbenzamide
SMILESO=C(Nc1ccc2cccnc2c1)c1ccc(N2CCCCCS2(=O)=O)cc1.O=C(Nc1ccc2ccncc2c1)c1ccc(N2CCCCCS2(=O)=O)cc1.O=C(Nc1ccc2cnccc2c1)c1ccc(N2CCCCCS2(=O)=O)cc1.O=S(=O)(Nc1ccc(Cl)c(-c2nccc3ccccc23)c1)c1ccc(N2CCCCCS2(=O)=O)cc1
InChIInChI=1S/C26H24ClN3O4S2.3C21H21N3O3S/c27-25-13-8-20(18-24(25)26-23-7-3-2-6-19(23)14-15-28-26)29-36(33,34)22-11-9-21(10-12-22)30-16-4-1-5-17-35(30,31)32;25-21(23-19-7-4-18-15-22-11-10-17(18)14-19)16-5-8-20(9-6-16)24-12-2-1-3-13-28(24,26)27;25-21(23-19-7-4-16-10-11-22-15-18(16)14-19)17-5-8-20(9-6-17)24-12-2-1-3-13-28(24,26)27;25-21(23-18-9-6-16-5-4-12-22-20(16)15-18)17-7-10-19(11-8-17)24-13-2-1-3-14-28(24,26)27/h2-3,6-15,18,29H,1,4-5,16-17H2;2*4-11,14-15H,1-3,12-13H2,(H,23,25);4-12,15H,1-3,13-14H2,(H,23,25)
InChIKeyACEPWLXAPGLTBE-UHFFFAOYSA-N
MW1728.53 g/mol
LogP17.10
Rot. Bonds14

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

N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(1,1-dioxothiazepan-2-yl)benzenesulfonamide;4-(1,1-dioxothiazepan-2-yl)-N-isoquinolin-6-ylbenzamide;4-(1,1-dioxothiazepan-2-yl)-N-isoquinolin-7-ylbenzamide;4-(1,1-dioxothiazepan-2-yl)-N-quinolin-7-ylbenzamide (PubChem CID 157068843) has the molecular formula C89H87ClN12O13S5 and a molecular weight of 1728.53 g/mol. Its IUPAC name is N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(1,1-dioxothiazepan-2-yl)benzenesulfonamide;4-(1,1-dioxothiazepan-2-yl)-N-isoquinolin-6-ylbenzamide;4-(1,1-dioxothiazepan-2-yl)-N-isoquinolin-7-ylbenzamide;4-(1,1-dioxothiazepan-2-yl)-N-quinolin-7-ylbenzamide.

Molecular Properties

Compound NameN-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(1,1-dioxothiazepan-2-yl)benzenesulfonamide;4-(1,1-dioxothiazepan-2-yl)-N-isoquinolin-6-ylbenzamide;4-(1,1-dioxothiazepan-2-yl)-N-isoquinolin-7-ylbenzamide;4-(1,1-dioxothiazepan-2-yl)-N-quinolin-7-ylbenzamide
PubChem CID157068843
Molecular FormulaC89H87ClN12O13S5
Molecular Weight1728.53 g/mol
Exact Mass1726.48
IUPAC NameN-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(1,1-dioxothiazepan-2-yl)benzenesulfonamide;4-(1,1-dioxothiazepan-2-yl)-N-isoquinolin-6-ylbenzamide;4-(1,1-dioxothiazepan-2-yl)-N-isoquinolin-7-ylbenzamide;4-(1,1-dioxothiazepan-2-yl)-N-quinolin-7-ylbenzamide
SMILESO=C(Nc1ccc2cccnc2c1)c1ccc(N2CCCCCS2(=O)=O)cc1.O=C(Nc1ccc2ccncc2c1)c1ccc(N2CCCCCS2(=O)=O)cc1.O=C(Nc1ccc2cnccc2c1)c1ccc(N2CCCCCS2(=O)=O)cc1.O=S(=O)(Nc1ccc(Cl)c(-c2nccc3ccccc23)c1)c1ccc(N2CCCCCS2(=O)=O)cc1
InChIInChI=1S/C26H24ClN3O4S2.3C21H21N3O3S/c27-25-13-8-20(18-24(25)26-23-7-3-2-6-19(23)14-15-28-26)29-36(33,34)22-11-9-21(10-12-22)30-16-4-1-5-17-35(30,31)32;25-21(23-19-7-4-18-15-22-11-10-17(18)14-19)16-5-8-20(9-6-16)24-12-2-1-3-13-28(24,26)27;25-21(23-19-7-4-16-10-11-22-15-18(16)14-19)17-5-8-20(9-6-17)24-12-2-1-3-13-28(24,26)27;25-21(23-18-9-6-16-5-4-12-22-20(16)15-18)17-7-10-19(11-8-17)24-13-2-1-3-14-28(24,26)27/h2-3,6-15,18,29H,1,4-5,16-17H2;2*4-11,14-15H,1-3,12-13H2,(H,23,25);4-12,15H,1-3,13-14H2,(H,23,25)
InChIKeyACEPWLXAPGLTBE-UHFFFAOYSA-N
XLogP17.10
TPSA334.55 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds14
Heavy Atoms120
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001728.53
LogP ≤ 517.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Analyze N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(1,1-dioxothiazepan-2-yl)benzenesulfonamide;4-(1,1-dioxothiazepan-2-yl)-N-isoquinolin-6-ylbenzamide;4-(1,1-dioxothiazepan-2-yl)-N-isoquinolin-7-ylbenzamide;4-(1,1-dioxothiazepan-2-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-(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-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-(1,1-dioxothiazinan-2-yl)benzamide
CID 90130034
N-[4-chloro-3-(2,7-naphthyridin-1-yl)phenyl]-4-(1,1-dioxothiazepan-2-yl)benzamide
CID 90130048
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-5-yl)phenyl]-4-(1,1-dioxothiazepan-2-yl)benzamide
CID 90130223
N-[4-chloro-3-(1,6-naphthyridin-2-yl)phenyl]-4-(1,1-dioxothiazepan-2-yl)benzamide
CID 90130226
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-(1,1-dioxothiazepan-2-yl)benzenesulfonamide;4-(1,1-dioxothiazepan-2-yl)-N-isoquinolin-6-ylbenzamide;4-(1,1-dioxothiazepan-2-yl)-N-isoquinolin-7-ylbenzamide;4-(1,1-dioxothiazepan-2-yl)-N-quinolin-7-ylbenzamide?
The IUPAC name of N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(1,1-dioxothiazepan-2-yl)benzenesulfonamide;4-(1,1-dioxothiazepan-2-yl)-N-isoquinolin-6-ylbenzamide;4-(1,1-dioxothiazepan-2-yl)-N-isoquinolin-7-ylbenzamide;4-(1,1-dioxothiazepan-2-yl)-N-quinolin-7-ylbenzamide (CID 157068843) is N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(1,1-dioxothiazepan-2-yl)benzenesulfonamide;4-(1,1-dioxothiazepan-2-yl)-N-isoquinolin-6-ylbenzamide;4-(1,1-dioxothiazepan-2-yl)-N-isoquinolin-7-ylbenzamide;4-(1,1-dioxothiazepan-2-yl)-N-quinolin-7-ylbenzamide.
What is the SMILES notation for N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(1,1-dioxothiazepan-2-yl)benzenesulfonamide;4-(1,1-dioxothiazepan-2-yl)-N-isoquinolin-6-ylbenzamide;4-(1,1-dioxothiazepan-2-yl)-N-isoquinolin-7-ylbenzamide;4-(1,1-dioxothiazepan-2-yl)-N-quinolin-7-ylbenzamide?
The canonical SMILES for N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(1,1-dioxothiazepan-2-yl)benzenesulfonamide;4-(1,1-dioxothiazepan-2-yl)-N-isoquinolin-6-ylbenzamide;4-(1,1-dioxothiazepan-2-yl)-N-isoquinolin-7-ylbenzamide;4-(1,1-dioxothiazepan-2-yl)-N-quinolin-7-ylbenzamide is O=C(Nc1ccc2cccnc2c1)c1ccc(N2CCCCCS2(=O)=O)cc1.O=C(Nc1ccc2ccncc2c1)c1ccc(N2CCCCCS2(=O)=O)cc1.O=C(Nc1ccc2cnccc2c1)c1ccc(N2CCCCCS2(=O)=O)cc1.O=S(=O)(Nc1ccc(Cl)c(-c2nccc3ccccc23)c1)c1ccc(N2CCCCCS2(=O)=O)cc1.
What is the InChIKey of N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(1,1-dioxothiazepan-2-yl)benzenesulfonamide;4-(1,1-dioxothiazepan-2-yl)-N-isoquinolin-6-ylbenzamide;4-(1,1-dioxothiazepan-2-yl)-N-isoquinolin-7-ylbenzamide;4-(1,1-dioxothiazepan-2-yl)-N-quinolin-7-ylbenzamide?
The InChIKey is ACEPWLXAPGLTBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN3O4S2.3C21H21N3O3S/c27-25-13-8-20(18-24(25)26-23-7-3-2-6-19(23)14-15-28-26)29-36(33,34)22-11-9-21(10-12-22)30-16-4-1-5-17-35(30,31)32;25-21(23-19-7-4-18-15-22-11-10-17(18)14-19)16-5-8-20(9-6-16)24-12-2-1-3-13-28(24,26)27;25-21(23-19-7-4-16-10-11-22-15-18(16)14-19)17-5-8-20(9-6-17)24-12-2-1-3-13-28(24,26)27;25-21(23-18-9-6-16-5-4-12-22-20(16)15-18)17-7-10-19(11-8-17)24-13-2-1-3-14-28(24,26)27/h2-3,6-15,18,29H,1,4-5,16-17H2;2*4-11,14-15H,1-3,12-13H2,(H,23,25);4-12,15H,1-3,13-14H2,(H,23,25).
What are the key properties of N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(1,1-dioxothiazepan-2-yl)benzenesulfonamide;4-(1,1-dioxothiazepan-2-yl)-N-isoquinolin-6-ylbenzamide;4-(1,1-dioxothiazepan-2-yl)-N-isoquinolin-7-ylbenzamide;4-(1,1-dioxothiazepan-2-yl)-N-quinolin-7-ylbenzamide?
N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(1,1-dioxothiazepan-2-yl)benzenesulfonamide;4-(1,1-dioxothiazepan-2-yl)-N-isoquinolin-6-ylbenzamide;4-(1,1-dioxothiazepan-2-yl)-N-isoquinolin-7-ylbenzamide;4-(1,1-dioxothiazepan-2-yl)-N-quinolin-7-ylbenzamide has a molecular weight of 1728.53 g/mol, XLogP of 17.10, 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-dioxothiazepan-2-yl)benzenesulfonamide;4-(1,1-dioxothiazepan-2-yl)-N-isoquinolin-6-ylbenzamide;4-(1,1-dioxothiazepan-2-yl)-N-isoquinolin-7-ylbenzamide;4-(1,1-dioxothiazepan-2-yl)-N-quinolin-7-ylbenzamide is sourced from PubChem (CID 157068843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).