2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-nitrobenzenesulfonamide

C15H15N3O4S — CID 51072549

IUPAC2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-nitrobenzenesulfonamide
SMILESNS(=O)(=O)c1cc([N+](=O)[O-])ccc1N1CCc2ccccc2C1
InChIInChI=1S/C15H15N3O4S/c16-23(21,22)15-9-13(18(19)20)5-6-14(15)17-8-7-11-3-1-2-4-12(11)10-17/h1-6,9H,7-8,10H2,(H2,16,21,22)
InChIKeyZRUGSBXQOIMZDA-UHFFFAOYSA-N
MW333.37 g/mol
LogP1.80
Rot. Bonds3

About 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-nitrobenzenesulfonamide

2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-nitrobenzenesulfonamide (PubChem CID 51072549) has the molecular formula C15H15N3O4S and a molecular weight of 333.37 g/mol. Its IUPAC name is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-nitrobenzenesulfonamide.

Molecular Properties

Compound Name2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-nitrobenzenesulfonamide
PubChem CID51072549
Molecular FormulaC15H15N3O4S
Molecular Weight333.37 g/mol
Exact Mass333.08
IUPAC Name2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-nitrobenzenesulfonamide
SMILESNS(=O)(=O)c1cc([N+](=O)[O-])ccc1N1CCc2ccccc2C1
InChIInChI=1S/C15H15N3O4S/c16-23(21,22)15-9-13(18(19)20)5-6-14(15)17-8-7-11-3-1-2-4-12(11)10-17/h1-6,9H,7-8,10H2,(H2,16,21,22)
InChIKeyZRUGSBXQOIMZDA-UHFFFAOYSA-N
XLogP1.80
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.37
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-5-nitrobenzenesulfonamide
CID 26040101
5-nitro-2-spiro[1,2-dihydroindene-3,2'-morpholine]-4'-ylbenzenesulfonamide
CID 133413237
2-(3-nitrophenyl)-3,4-dihydro-1H-isoquinoline
CID 14980700
7-nitro-2-(2-nitrophenyl)-3,4-dihydro-1H-isoquinoline
CID 133350232
2-amino-3-(3,4-dihydro-1H-isoquinolin-2-yl)benzenesulfonamide
CID 115992229
2-(2,6-dimethylmorpholin-4-yl)-5-nitrobenzenesulfonamide
CID 78782987
2-(4-nitro-2-pyridinyl)-3,4-dihydro-1H-isoquinoline
CID 82120293
2-(2,3-dimethylpyrrolidin-1-yl)-5-nitrobenzenesulfonamide
CID 133357624
2-(1,3-dihydroisoindol-2-yl)-5-nitrobenzonitrile
CID 78945481
2-[2-(furan-2-yl)morpholin-4-yl]-5-nitrobenzenesulfonamide
CID 133347045
2-[4-(1H-indol-3-yl)piperidin-1-yl]-5-nitrobenzenesulfonamide
CID 134045208
2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-5-nitrobenzenesulfonamide
CID 75370861

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-nitrobenzenesulfonamide?
The IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-nitrobenzenesulfonamide (CID 51072549) is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-nitrobenzenesulfonamide.
What is the SMILES notation for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-nitrobenzenesulfonamide?
The canonical SMILES for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-nitrobenzenesulfonamide is NS(=O)(=O)c1cc([N+](=O)[O-])ccc1N1CCc2ccccc2C1.
What is the InChIKey of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-nitrobenzenesulfonamide?
The InChIKey is ZRUGSBXQOIMZDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O4S/c16-23(21,22)15-9-13(18(19)20)5-6-14(15)17-8-7-11-3-1-2-4-12(11)10-17/h1-6,9H,7-8,10H2,(H2,16,21,22).
What are the key properties of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-nitrobenzenesulfonamide?
2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-nitrobenzenesulfonamide has a molecular weight of 333.37 g/mol, XLogP of 1.80, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-nitrobenzenesulfonamide is sourced from PubChem (CID 51072549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).