3-chloro-N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(1,1-dioxothiazinan-2-yl)benzamide

C26H21Cl2N3O3S — CID 90130370

IUPAC3-chloro-N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(1,1-dioxothiazinan-2-yl)benzamide
SMILESO=C(Nc1ccc(Cl)c(-c2nccc3ccccc23)c1)c1ccc(N2CCCCS2(=O)=O)c(Cl)c1
InChIInChI=1S/C26H21Cl2N3O3S/c27-22-9-8-19(16-21(22)25-20-6-2-1-5-17(20)11-12-29-25)30-26(32)18-7-10-24(23(28)15-18)31-13-3-4-14-35(31,33)34/h1-2,5-12,15-16H,3-4,13-14H2,(H,30,32)
InChIKeyZWALJUVMDWTXPS-UHFFFAOYSA-N
MW526.45 g/mol
LogP6.39
Rot. Bonds4

About 3-chloro-N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(1,1-dioxothiazinan-2-yl)benzamide

3-chloro-N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(1,1-dioxothiazinan-2-yl)benzamide (PubChem CID 90130370) has the molecular formula C26H21Cl2N3O3S and a molecular weight of 526.45 g/mol. Its IUPAC name is 3-chloro-N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(1,1-dioxothiazinan-2-yl)benzamide.

Molecular Properties

Compound Name3-chloro-N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(1,1-dioxothiazinan-2-yl)benzamide
PubChem CID90130370
Molecular FormulaC26H21Cl2N3O3S
Molecular Weight526.45 g/mol
Exact Mass525.07
IUPAC Name3-chloro-N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(1,1-dioxothiazinan-2-yl)benzamide
SMILESO=C(Nc1ccc(Cl)c(-c2nccc3ccccc23)c1)c1ccc(N2CCCCS2(=O)=O)c(Cl)c1
InChIInChI=1S/C26H21Cl2N3O3S/c27-22-9-8-19(16-21(22)25-20-6-2-1-5-17(20)11-12-29-25)30-26(32)18-7-10-24(23(28)15-18)31-13-3-4-14-35(31,33)34/h1-2,5-12,15-16H,3-4,13-14H2,(H,30,32)
InChIKeyZWALJUVMDWTXPS-UHFFFAOYSA-N
XLogP6.39
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.45
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(1,1-dioxothiazinan-2-yl)benzenesulfonamide
CID 90129962
2-chloro-N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(1,1-dioxothiazinan-2-yl)benzenesulfonamide
CID 90129948
N-(3,4-difluoro-5-isoquinolin-1-ylphenyl)-4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide
CID 90130319
4-(1,1-dioxothiazetidin-2-yl)-N-(4-fluoro-3-isoquinolin-1-ylphenyl)benzamide
CID 118462918
N-[4-chloro-3-(4-fluoro-2-pyridinyl)phenyl]-4-(1,1-dioxothiazepan-2-yl)benzamide
CID 118463038
N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-2-methylbenzamide
CID 90129976
N-(4-chloro-3-pyridin-2-ylphenyl)-4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide
CID 90130539
N-(4-chloro-3-isoquinolin-1-ylphenyl)-2,6-dimethylpyridine-3-carboxamide
CID 70933882
N-(4-chloro-3-isoquinolin-1-ylphenyl)-5-methyl-1,3-thiazole-2-carboxamide
CID 70933691
1-[3-chloro-4-(1,1-dioxothiazinan-2-yl)phenyl]-3-phenylurea
CID 112505387
4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-N-(3-isoquinolin-1-yl-4-methylphenyl)benzamide
CID 90129985
N-[4-chloro-3-(4-methyl-2-pyridinyl)phenyl]-4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide
CID 118462952

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(1,1-dioxothiazinan-2-yl)benzamide?
The IUPAC name of 3-chloro-N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(1,1-dioxothiazinan-2-yl)benzamide (CID 90130370) is 3-chloro-N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(1,1-dioxothiazinan-2-yl)benzamide.
What is the SMILES notation for 3-chloro-N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(1,1-dioxothiazinan-2-yl)benzamide?
The canonical SMILES for 3-chloro-N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(1,1-dioxothiazinan-2-yl)benzamide is O=C(Nc1ccc(Cl)c(-c2nccc3ccccc23)c1)c1ccc(N2CCCCS2(=O)=O)c(Cl)c1.
What is the InChIKey of 3-chloro-N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(1,1-dioxothiazinan-2-yl)benzamide?
The InChIKey is ZWALJUVMDWTXPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21Cl2N3O3S/c27-22-9-8-19(16-21(22)25-20-6-2-1-5-17(20)11-12-29-25)30-26(32)18-7-10-24(23(28)15-18)31-13-3-4-14-35(31,33)34/h1-2,5-12,15-16H,3-4,13-14H2,(H,30,32).
What are the key properties of 3-chloro-N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(1,1-dioxothiazinan-2-yl)benzamide?
3-chloro-N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(1,1-dioxothiazinan-2-yl)benzamide has a molecular weight of 526.45 g/mol, XLogP of 6.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(1,1-dioxothiazinan-2-yl)benzamide is sourced from PubChem (CID 90130370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).