6,7-dimethoxy-1-(4-nitrophenyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide

C17H19N3O6S — CID 44574248

IUPAC6,7-dimethoxy-1-(4-nitrophenyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide
SMILESCOc1cc2c(cc1OC)C(c1ccc([N+](=O)[O-])cc1)N(S(N)(=O)=O)CC2
InChIInChI=1S/C17H19N3O6S/c1-25-15-9-12-7-8-19(27(18,23)24)17(14(12)10-16(15)26-2)11-3-5-13(6-4-11)20(21)22/h3-6,9-10,17H,7-8H2,1-2H3,(H2,18,23,24)
InChIKeyYWUXDDWSEKTAKY-UHFFFAOYSA-N
MW393.42 g/mol
LogP1.76
Rot. Bonds5

About 6,7-dimethoxy-1-(4-nitrophenyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide

6,7-dimethoxy-1-(4-nitrophenyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide (PubChem CID 44574248) has the molecular formula C17H19N3O6S and a molecular weight of 393.42 g/mol. Its IUPAC name is 6,7-dimethoxy-1-(4-nitrophenyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide.

Molecular Properties

Compound Name6,7-dimethoxy-1-(4-nitrophenyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide
PubChem CID44574248
Molecular FormulaC17H19N3O6S
Molecular Weight393.42 g/mol
Exact Mass393.10
IUPAC Name6,7-dimethoxy-1-(4-nitrophenyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide
SMILESCOc1cc2c(cc1OC)C(c1ccc([N+](=O)[O-])cc1)N(S(N)(=O)=O)CC2
InChIInChI=1S/C17H19N3O6S/c1-25-15-9-12-7-8-19(27(18,23)24)17(14(12)10-16(15)26-2)11-3-5-13(6-4-11)20(21)22/h3-6,9-10,17H,7-8H2,1-2H3,(H2,18,23,24)
InChIKeyYWUXDDWSEKTAKY-UHFFFAOYSA-N
XLogP1.76
TPSA125.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-1-(4-nitrophenyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide?
The IUPAC name of 6,7-dimethoxy-1-(4-nitrophenyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide (CID 44574248) is 6,7-dimethoxy-1-(4-nitrophenyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide.
What is the SMILES notation for 6,7-dimethoxy-1-(4-nitrophenyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide?
The canonical SMILES for 6,7-dimethoxy-1-(4-nitrophenyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide is COc1cc2c(cc1OC)C(c1ccc([N+](=O)[O-])cc1)N(S(N)(=O)=O)CC2.
What is the InChIKey of 6,7-dimethoxy-1-(4-nitrophenyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide?
The InChIKey is YWUXDDWSEKTAKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O6S/c1-25-15-9-12-7-8-19(27(18,23)24)17(14(12)10-16(15)26-2)11-3-5-13(6-4-11)20(21)22/h3-6,9-10,17H,7-8H2,1-2H3,(H2,18,23,24).
What are the key properties of 6,7-dimethoxy-1-(4-nitrophenyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide?
6,7-dimethoxy-1-(4-nitrophenyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide has a molecular weight of 393.42 g/mol, XLogP of 1.76, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-1-(4-nitrophenyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide is sourced from PubChem (CID 44574248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).