2-acetyl-N-(2-methyl-1,3-benzothiazol-5-yl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide

C19H19N3O3S2 — CID 59018219

IUPAC2-acetyl-N-(2-methyl-1,3-benzothiazol-5-yl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
SMILESCC(=O)N1CCc2ccc(S(=O)(=O)Nc3ccc4sc(C)nc4c3)cc2C1
InChIInChI=1S/C19H19N3O3S2/c1-12-20-18-10-16(4-6-19(18)26-12)21-27(24,25)17-5-3-14-7-8-22(13(2)23)11-15(14)9-17/h3-6,9-10,21H,7-8,11H2,1-2H3
InChIKeyORRULFHUTADKIO-UHFFFAOYSA-N
MW401.51 g/mol
LogP3.31
Rot. Bonds3

About 2-acetyl-N-(2-methyl-1,3-benzothiazol-5-yl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide

2-acetyl-N-(2-methyl-1,3-benzothiazol-5-yl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide (PubChem CID 59018219) has the molecular formula C19H19N3O3S2 and a molecular weight of 401.51 g/mol. Its IUPAC name is 2-acetyl-N-(2-methyl-1,3-benzothiazol-5-yl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide.

Molecular Properties

Compound Name2-acetyl-N-(2-methyl-1,3-benzothiazol-5-yl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
PubChem CID59018219
Molecular FormulaC19H19N3O3S2
Molecular Weight401.51 g/mol
Exact Mass401.09
IUPAC Name2-acetyl-N-(2-methyl-1,3-benzothiazol-5-yl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
SMILESCC(=O)N1CCc2ccc(S(=O)(=O)Nc3ccc4sc(C)nc4c3)cc2C1
InChIInChI=1S/C19H19N3O3S2/c1-12-20-18-10-16(4-6-19(18)26-12)21-27(24,25)17-5-3-14-7-8-22(13(2)23)11-15(14)9-17/h3-6,9-10,21H,7-8,11H2,1-2H3
InChIKeyORRULFHUTADKIO-UHFFFAOYSA-N
XLogP3.31
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-acetyl-N-(2-methyl-1,3-benzothiazol-5-yl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide with MolForge

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Related Compounds

N-[4-[(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)sulfonylamino]phenyl]acetamide
CID 110300875
2-acetyl-N-[4-(dimethylamino)phenyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110300879
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-chlorobenzenesulfonamide
CID 12811353
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-tert-butylbenzenesulfonamide
CID 16943703
2-acetyl-N-(2,6-dimethylphenyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110300841
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-ethylbenzenesulfonamide
CID 16943705
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-propan-2-ylbenzenesulfonamide
CID 16943753
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-nitrobenzenesulfonamide
CID 16943725
methyl 3-[(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)sulfonylamino]benzoate
CID 110300877
N-[4-[(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)sulfamoyl]phenyl]butanamide
CID 16943758
2-acetyl-N-tert-butyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 51984543
2-acetyl-N-(5-acetyl-2-methylphenyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110618453

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-N-(2-methyl-1,3-benzothiazol-5-yl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
The IUPAC name of 2-acetyl-N-(2-methyl-1,3-benzothiazol-5-yl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide (CID 59018219) is 2-acetyl-N-(2-methyl-1,3-benzothiazol-5-yl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide.
What is the SMILES notation for 2-acetyl-N-(2-methyl-1,3-benzothiazol-5-yl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
The canonical SMILES for 2-acetyl-N-(2-methyl-1,3-benzothiazol-5-yl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide is CC(=O)N1CCc2ccc(S(=O)(=O)Nc3ccc4sc(C)nc4c3)cc2C1.
What is the InChIKey of 2-acetyl-N-(2-methyl-1,3-benzothiazol-5-yl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
The InChIKey is ORRULFHUTADKIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O3S2/c1-12-20-18-10-16(4-6-19(18)26-12)21-27(24,25)17-5-3-14-7-8-22(13(2)23)11-15(14)9-17/h3-6,9-10,21H,7-8,11H2,1-2H3.
What are the key properties of 2-acetyl-N-(2-methyl-1,3-benzothiazol-5-yl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
2-acetyl-N-(2-methyl-1,3-benzothiazol-5-yl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide has a molecular weight of 401.51 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-N-(2-methyl-1,3-benzothiazol-5-yl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide is sourced from PubChem (CID 59018219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).