1-(4-aminophenyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-2-sulfonamide

C16H19N3O3S — CID 57401081

IUPAC1-(4-aminophenyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-2-sulfonamide
SMILESCOc1ccc2c(c1)CCN(S(N)(=O)=O)C2c1ccc(N)cc1
InChIInChI=1S/C16H19N3O3S/c1-22-14-6-7-15-12(10-14)8-9-19(23(18,20)21)16(15)11-2-4-13(17)5-3-11/h2-7,10,16H,8-9,17H2,1H3,(H2,18,20,21)
InChIKeyJXZKUKNAQZGWKV-UHFFFAOYSA-N
MW333.41 g/mol
LogP1.43
Rot. Bonds3

About 1-(4-aminophenyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-2-sulfonamide

1-(4-aminophenyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-2-sulfonamide (PubChem CID 57401081) has the molecular formula C16H19N3O3S and a molecular weight of 333.41 g/mol. Its IUPAC name is 1-(4-aminophenyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-2-sulfonamide.

Molecular Properties

Compound Name1-(4-aminophenyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-2-sulfonamide
PubChem CID57401081
Molecular FormulaC16H19N3O3S
Molecular Weight333.41 g/mol
Exact Mass333.11
IUPAC Name1-(4-aminophenyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-2-sulfonamide
SMILESCOc1ccc2c(c1)CCN(S(N)(=O)=O)C2c1ccc(N)cc1
InChIInChI=1S/C16H19N3O3S/c1-22-14-6-7-15-12(10-14)8-9-19(23(18,20)21)16(15)11-2-4-13(17)5-3-11/h2-7,10,16H,8-9,17H2,1H3,(H2,18,20,21)
InChIKeyJXZKUKNAQZGWKV-UHFFFAOYSA-N
XLogP1.43
TPSA98.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-aminophenyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-2-sulfonamide?
The IUPAC name of 1-(4-aminophenyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-2-sulfonamide (CID 57401081) is 1-(4-aminophenyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-2-sulfonamide.
What is the SMILES notation for 1-(4-aminophenyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-2-sulfonamide?
The canonical SMILES for 1-(4-aminophenyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-2-sulfonamide is COc1ccc2c(c1)CCN(S(N)(=O)=O)C2c1ccc(N)cc1.
What is the InChIKey of 1-(4-aminophenyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-2-sulfonamide?
The InChIKey is JXZKUKNAQZGWKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3S/c1-22-14-6-7-15-12(10-14)8-9-19(23(18,20)21)16(15)11-2-4-13(17)5-3-11/h2-7,10,16H,8-9,17H2,1H3,(H2,18,20,21).
What are the key properties of 1-(4-aminophenyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-2-sulfonamide?
1-(4-aminophenyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-2-sulfonamide has a molecular weight of 333.41 g/mol, XLogP of 1.43, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminophenyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-2-sulfonamide is sourced from PubChem (CID 57401081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).