2-acetyl-N-[4-(dimethylamino)phenyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide

C19H23N3O3S — CID 110300879

IUPAC2-acetyl-N-[4-(dimethylamino)phenyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide
SMILESCC(=O)N1CCc2ccc(S(=O)(=O)Nc3ccc(N(C)C)cc3)cc2C1
InChIInChI=1S/C19H23N3O3S/c1-14(23)22-11-10-15-4-9-19(12-16(15)13-22)26(24,25)20-17-5-7-18(8-6-17)21(2)3/h4-9,12,20H,10-11,13H2,1-3H3
InChIKeyWCKPHDHAJZKAET-UHFFFAOYSA-N
MW373.48 g/mol
LogP2.46
Rot. Bonds4

About 2-acetyl-N-[4-(dimethylamino)phenyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide

2-acetyl-N-[4-(dimethylamino)phenyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide (PubChem CID 110300879) has the molecular formula C19H23N3O3S and a molecular weight of 373.48 g/mol. Its IUPAC name is 2-acetyl-N-[4-(dimethylamino)phenyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide.

Molecular Properties

Compound Name2-acetyl-N-[4-(dimethylamino)phenyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide
PubChem CID110300879
Molecular FormulaC19H23N3O3S
Molecular Weight373.48 g/mol
Exact Mass373.15
IUPAC Name2-acetyl-N-[4-(dimethylamino)phenyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide
SMILESCC(=O)N1CCc2ccc(S(=O)(=O)Nc3ccc(N(C)C)cc3)cc2C1
InChIInChI=1S/C19H23N3O3S/c1-14(23)22-11-10-15-4-9-19(12-16(15)13-22)26(24,25)20-17-5-7-18(8-6-17)21(2)3/h4-9,12,20H,10-11,13H2,1-3H3
InChIKeyWCKPHDHAJZKAET-UHFFFAOYSA-N
XLogP2.46
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.48
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[4-[(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)sulfonylamino]phenyl]acetamide
CID 110300875
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-propan-2-ylbenzenesulfonamide
CID 16943753
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-nitrobenzenesulfonamide
CID 16943725
methyl 3-[(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)sulfonylamino]benzoate
CID 110300877
2-acetyl-N-(2-methyl-1,3-benzothiazol-5-yl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 59018219
2-acetyl-N-tert-butyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 51984543
N-[4-[(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)sulfamoyl]phenyl]butanamide
CID 16943758
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-[4-(dimethylamino)phenyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
The IUPAC name of 2-acetyl-N-[4-(dimethylamino)phenyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide (CID 110300879) is 2-acetyl-N-[4-(dimethylamino)phenyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide.
What is the SMILES notation for 2-acetyl-N-[4-(dimethylamino)phenyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
The canonical SMILES for 2-acetyl-N-[4-(dimethylamino)phenyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide is CC(=O)N1CCc2ccc(S(=O)(=O)Nc3ccc(N(C)C)cc3)cc2C1.
What is the InChIKey of 2-acetyl-N-[4-(dimethylamino)phenyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
The InChIKey is WCKPHDHAJZKAET-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O3S/c1-14(23)22-11-10-15-4-9-19(12-16(15)13-22)26(24,25)20-17-5-7-18(8-6-17)21(2)3/h4-9,12,20H,10-11,13H2,1-3H3.
What are the key properties of 2-acetyl-N-[4-(dimethylamino)phenyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
2-acetyl-N-[4-(dimethylamino)phenyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide has a molecular weight of 373.48 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-N-[4-(dimethylamino)phenyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide is sourced from PubChem (CID 110300879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).