4-chloro-N-[2-chloro-4-(1,4,3-oxathiazinan-3-yl)phenyl]sulfanyl-3-isoquinolin-1-ylaniline

C24H19Cl2N3OS2 — CID 144621387

IUPAC4-chloro-N-[2-chloro-4-(1,4,3-oxathiazinan-3-yl)phenyl]sulfanyl-3-isoquinolin-1-ylaniline
SMILESClc1cc(N2COCCS2)ccc1SNc1ccc(Cl)c(-c2nccc3ccccc23)c1
InChIInChI=1S/C24H19Cl2N3OS2/c25-21-7-5-17(13-20(21)24-19-4-2-1-3-16(19)9-10-27-24)28-32-23-8-6-18(14-22(23)26)29-15-30-11-12-31-29/h1-10,13-14,28H,11-12,15H2
InChIKeyVSLVUJAUPNKIPL-UHFFFAOYSA-N
MW500.48 g/mol
LogP7.77
Rot. Bonds5

About 4-chloro-N-[2-chloro-4-(1,4,3-oxathiazinan-3-yl)phenyl]sulfanyl-3-isoquinolin-1-ylaniline

4-chloro-N-[2-chloro-4-(1,4,3-oxathiazinan-3-yl)phenyl]sulfanyl-3-isoquinolin-1-ylaniline (PubChem CID 144621387) has the molecular formula C24H19Cl2N3OS2 and a molecular weight of 500.48 g/mol. Its IUPAC name is 4-chloro-N-[2-chloro-4-(1,4,3-oxathiazinan-3-yl)phenyl]sulfanyl-3-isoquinolin-1-ylaniline.

Molecular Properties

Compound Name4-chloro-N-[2-chloro-4-(1,4,3-oxathiazinan-3-yl)phenyl]sulfanyl-3-isoquinolin-1-ylaniline
PubChem CID144621387
Molecular FormulaC24H19Cl2N3OS2
Molecular Weight500.48 g/mol
Exact Mass499.03
IUPAC Name4-chloro-N-[2-chloro-4-(1,4,3-oxathiazinan-3-yl)phenyl]sulfanyl-3-isoquinolin-1-ylaniline
SMILESClc1cc(N2COCCS2)ccc1SNc1ccc(Cl)c(-c2nccc3ccccc23)c1
InChIInChI=1S/C24H19Cl2N3OS2/c25-21-7-5-17(13-20(21)24-19-4-2-1-3-16(19)9-10-27-24)28-32-23-8-6-18(14-22(23)26)29-15-30-11-12-31-29/h1-10,13-14,28H,11-12,15H2
InChIKeyVSLVUJAUPNKIPL-UHFFFAOYSA-N
XLogP7.77
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.48
LogP ≤ 57.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-chloro-N-[2-chloro-4-(1,4,3-oxathiazinan-3-yl)phenyl]sulfanyl-3-isoquinolin-1-ylaniline with MolForge

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Related Compounds

N-[2-chloro-4-(1,2,6-thiadiazinan-2-yl)phenyl]sulfanyl-3-isoquinolin-1-yl-4-methylaniline
CID 144621361
N-[2-chloro-4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]sulfanyl-3-isoquinolin-1-yl-4-methylaniline
CID 144620827
N-[2-chloro-4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]sulfanyl-3-isoquinolin-1-yl-4-methylaniline;ethane
CID 144620826
2-chloro-N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-morpholin-4-ylbenzamide
CID 70933529
N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)benzenesulfonamide
CID 123931262
2-chloro-N-(3-isoquinolin-1-yl-4-methylphenyl)-4-(thiazinan-2-yl)benzamide
CID 144621680
2-chloro-N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(3,3-dihydroxy-1,3,4-oxathiazinan-4-yl)benzamide
CID 90118058
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-isoquinolin-1-ylphenyl)-2,4,5-trimethoxybenzamide
CID 71263531
2-chloro-N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(1,1-dioxothiazinan-2-yl)benzenesulfonamide
CID 90129948
N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(1,1-dioxothiazinan-2-yl)benzenesulfonamide
CID 90129962
N-(4-chloro-3-isoquinolin-1-ylphenyl)-2,6-dimethylpyridine-3-carboxamide
CID 70933882

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-chloro-4-(1,4,3-oxathiazinan-3-yl)phenyl]sulfanyl-3-isoquinolin-1-ylaniline?
The IUPAC name of 4-chloro-N-[2-chloro-4-(1,4,3-oxathiazinan-3-yl)phenyl]sulfanyl-3-isoquinolin-1-ylaniline (CID 144621387) is 4-chloro-N-[2-chloro-4-(1,4,3-oxathiazinan-3-yl)phenyl]sulfanyl-3-isoquinolin-1-ylaniline.
What is the SMILES notation for 4-chloro-N-[2-chloro-4-(1,4,3-oxathiazinan-3-yl)phenyl]sulfanyl-3-isoquinolin-1-ylaniline?
The canonical SMILES for 4-chloro-N-[2-chloro-4-(1,4,3-oxathiazinan-3-yl)phenyl]sulfanyl-3-isoquinolin-1-ylaniline is Clc1cc(N2COCCS2)ccc1SNc1ccc(Cl)c(-c2nccc3ccccc23)c1.
What is the InChIKey of 4-chloro-N-[2-chloro-4-(1,4,3-oxathiazinan-3-yl)phenyl]sulfanyl-3-isoquinolin-1-ylaniline?
The InChIKey is VSLVUJAUPNKIPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19Cl2N3OS2/c25-21-7-5-17(13-20(21)24-19-4-2-1-3-16(19)9-10-27-24)28-32-23-8-6-18(14-22(23)26)29-15-30-11-12-31-29/h1-10,13-14,28H,11-12,15H2.
What are the key properties of 4-chloro-N-[2-chloro-4-(1,4,3-oxathiazinan-3-yl)phenyl]sulfanyl-3-isoquinolin-1-ylaniline?
4-chloro-N-[2-chloro-4-(1,4,3-oxathiazinan-3-yl)phenyl]sulfanyl-3-isoquinolin-1-ylaniline has a molecular weight of 500.48 g/mol, XLogP of 7.77, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-chloro-4-(1,4,3-oxathiazinan-3-yl)phenyl]sulfanyl-3-isoquinolin-1-ylaniline is sourced from PubChem (CID 144621387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).