N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-2-methylbenzamide

C26H22ClN3O4S — CID 90129976

IUPACN-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-2-methylbenzamide
SMILESCc1cc(N2CCOCS2(=O)=O)ccc1C(=O)Nc1ccc(Cl)c(-c2nccc3ccccc23)c1
InChIInChI=1S/C26H22ClN3O4S/c1-17-14-20(30-12-13-34-16-35(30,32)33)7-8-21(17)26(31)29-19-6-9-24(27)23(15-19)25-22-5-3-2-4-18(22)10-11-28-25/h2-11,14-15H,12-13,16H2,1H3,(H,29,31)
InChIKeyQLGFNJPDOJTNLJ-UHFFFAOYSA-N
MW508.00 g/mol
LogP5.24
Rot. Bonds4

About N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-2-methylbenzamide

N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-2-methylbenzamide (PubChem CID 90129976) has the molecular formula C26H22ClN3O4S and a molecular weight of 508.00 g/mol. Its IUPAC name is N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-2-methylbenzamide.

Molecular Properties

Compound NameN-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-2-methylbenzamide
PubChem CID90129976
Molecular FormulaC26H22ClN3O4S
Molecular Weight508.00 g/mol
Exact Mass507.10
IUPAC NameN-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-2-methylbenzamide
SMILESCc1cc(N2CCOCS2(=O)=O)ccc1C(=O)Nc1ccc(Cl)c(-c2nccc3ccccc23)c1
InChIInChI=1S/C26H22ClN3O4S/c1-17-14-20(30-12-13-34-16-35(30,32)33)7-8-21(17)26(31)29-19-6-9-24(27)23(15-19)25-22-5-3-2-4-18(22)10-11-28-25/h2-11,14-15H,12-13,16H2,1H3,(H,29,31)
InChIKeyQLGFNJPDOJTNLJ-UHFFFAOYSA-N
XLogP5.24
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.00
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(3,3-dihydroxy-1,3,4-oxathiazinan-4-yl)benzamide
CID 90118058
2-chloro-N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-morpholin-4-ylbenzamide
CID 70933529
2-chloro-N-(4-chloro-3-methylphenyl)-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)benzamide
CID 118463251
N-[4-chloro-3-(1,6-naphthyridin-5-yl)phenyl]-2-methyl-4-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)benzamide
CID 90130505
N-(4-chloro-3-isoquinolin-1-ylphenyl)-2,6-dimethylpyridine-3-carboxamide
CID 70933882
4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-N-(3-isoquinolin-1-yl-4-methylphenyl)benzamide
CID 90129985
N-(3-benzamido-4-chlorophenyl)-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)benzamide;N-[2-chloro-5-[[4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)benzoyl]amino]phenyl]-3-methylbenzamide;N-[4-chloro-3-(3-morpholin-4-yl-2-pyridinyl)phenyl]-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)benzamide;4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-(5-methylnaphthalen-1-yl)benzamide
CID 158385641
3-chloro-N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(1,1-dioxothiazinan-2-yl)benzamide
CID 90130370
2-chloro-N-[4-chloro-3-(1,6-naphthyridin-5-yl)phenyl]-4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)benzamide
CID 118463112
N-(4-chloro-3-isoquinolin-1-ylphenyl)-3-methylthiophene-2-carboxamide
CID 70933654
2-chloro-N-[4-chloro-3-(4-methyl-3,4-dihydropyridin-2-yl)phenyl]-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)benzamide
CID 90130193
2-chloro-N-(3-isoquinolin-1-yl-4-methylphenyl)-4-(thiazinan-2-yl)benzamide
CID 144621680

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-2-methylbenzamide?
The IUPAC name of N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-2-methylbenzamide (CID 90129976) is N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-2-methylbenzamide.
What is the SMILES notation for N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-2-methylbenzamide?
The canonical SMILES for N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-2-methylbenzamide is Cc1cc(N2CCOCS2(=O)=O)ccc1C(=O)Nc1ccc(Cl)c(-c2nccc3ccccc23)c1.
What is the InChIKey of N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-2-methylbenzamide?
The InChIKey is QLGFNJPDOJTNLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClN3O4S/c1-17-14-20(30-12-13-34-16-35(30,32)33)7-8-21(17)26(31)29-19-6-9-24(27)23(15-19)25-22-5-3-2-4-18(22)10-11-28-25/h2-11,14-15H,12-13,16H2,1H3,(H,29,31).
What are the key properties of N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-2-methylbenzamide?
N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-2-methylbenzamide has a molecular weight of 508.00 g/mol, XLogP of 5.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-2-methylbenzamide is sourced from PubChem (CID 90129976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).