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

C17H19N3O5S — CID 133450494

IUPAC4-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-methyl-3-nitrobenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(N2CCc3c(cccc3OC)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H19N3O5S/c1-18-26(23,24)13-6-7-15(16(10-13)20(21)22)19-9-8-14-12(11-19)4-3-5-17(14)25-2/h3-7,10,18H,8-9,11H2,1-2H3
InChIKeyCREDKWKSAFANIB-UHFFFAOYSA-N
MW377.42 g/mol
LogP2.07
Rot. Bonds5

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

4-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-methyl-3-nitrobenzenesulfonamide (PubChem CID 133450494) has the molecular formula C17H19N3O5S and a molecular weight of 377.42 g/mol. Its IUPAC name is 4-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-methyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-methyl-3-nitrobenzenesulfonamide
PubChem CID133450494
Molecular FormulaC17H19N3O5S
Molecular Weight377.42 g/mol
Exact Mass377.10
IUPAC Name4-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-methyl-3-nitrobenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(N2CCc3c(cccc3OC)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H19N3O5S/c1-18-26(23,24)13-6-7-15(16(10-13)20(21)22)19-9-8-14-12(11-19)4-3-5-17(14)25-2/h3-7,10,18H,8-9,11H2,1-2H3
InChIKeyCREDKWKSAFANIB-UHFFFAOYSA-N
XLogP2.07
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 52.07
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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Related Compounds

5-methoxy-2-(4-methyl-2-nitrophenyl)-3,4-dihydro-1H-isoquinoline
CID 133450332
2-(3-ethoxy-4-nitrophenyl)-5-methoxy-3,4-dihydro-1H-isoquinoline
CID 133450512
N-[2-[4-(difluoromethylsulfonyl)-2-nitrophenyl]-3,4-dihydro-1H-isoquinolin-5-yl]acetamide
CID 133298184
4-(4-fluoropiperidin-1-yl)-N-methyl-3-nitrobenzenesulfonamide
CID 67992994
4-(4-acetylpiperazin-1-yl)-N-methyl-3-nitrobenzenesulfonamide
CID 9279383
N-methyl-4-(4-methylpiperidin-1-yl)-3-nitrobenzenesulfonamide
CID 9283312
N-methyl-3-nitro-4-spiro[1,2-dihydroindene-3,2'-morpholine]-4'-ylbenzenesulfonamide
CID 133413254
4-(4-benzylpiperazin-1-yl)-N-methyl-3-nitrobenzenesulfonamide
CID 9187044
1-[4-(methylsulfamoyl)-2-nitrophenyl]pyrrolidine-3-carboxylic acid
CID 120964052
4-[3-(3-chlorophenoxy)pyrrolidin-1-yl]-N-methyl-3-nitrobenzenesulfonamide
CID 133406415
2-(4-fluoro-2-nitrophenyl)-7-methoxy-3,4-dihydro-1H-isoquinoline
CID 133273591
4-[2-(furan-2-yl)morpholin-4-yl]-N-methyl-3-nitrobenzenesulfonamide
CID 133347277

Frequently Asked Questions

What is the IUPAC name of 4-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-methyl-3-nitrobenzenesulfonamide?
The IUPAC name of 4-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-methyl-3-nitrobenzenesulfonamide (CID 133450494) is 4-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-methyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-methyl-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-methyl-3-nitrobenzenesulfonamide is CNS(=O)(=O)c1ccc(N2CCc3c(cccc3OC)C2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-methyl-3-nitrobenzenesulfonamide?
The InChIKey is CREDKWKSAFANIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O5S/c1-18-26(23,24)13-6-7-15(16(10-13)20(21)22)19-9-8-14-12(11-19)4-3-5-17(14)25-2/h3-7,10,18H,8-9,11H2,1-2H3.
What are the key properties of 4-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-methyl-3-nitrobenzenesulfonamide?
4-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-methyl-3-nitrobenzenesulfonamide has a molecular weight of 377.42 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-methyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 133450494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).