4,5-dimethoxy-2-nitro-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide

C21H25N3O7S — CID 16931010

IUPAC4,5-dimethoxy-2-nitro-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
SMILESCCCS(=O)(=O)N1CCc2ccc(NC(=O)c3cc(OC)c(OC)cc3[N+](=O)[O-])cc2C1
InChIInChI=1S/C21H25N3O7S/c1-4-9-32(28,29)23-8-7-14-5-6-16(10-15(14)13-23)22-21(25)17-11-19(30-2)20(31-3)12-18(17)24(26)27/h5-6,10-12H,4,7-9,13H2,1-3H3,(H,22,25)
InChIKeyHHXDIUGVMAPQKE-UHFFFAOYSA-N
MW463.51 g/mol
LogP2.96
Rot. Bonds8

About 4,5-dimethoxy-2-nitro-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide

4,5-dimethoxy-2-nitro-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide (PubChem CID 16931010) has the molecular formula C21H25N3O7S and a molecular weight of 463.51 g/mol. Its IUPAC name is 4,5-dimethoxy-2-nitro-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide.

Molecular Properties

Compound Name4,5-dimethoxy-2-nitro-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
PubChem CID16931010
Molecular FormulaC21H25N3O7S
Molecular Weight463.51 g/mol
Exact Mass463.14
IUPAC Name4,5-dimethoxy-2-nitro-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
SMILESCCCS(=O)(=O)N1CCc2ccc(NC(=O)c3cc(OC)c(OC)cc3[N+](=O)[O-])cc2C1
InChIInChI=1S/C21H25N3O7S/c1-4-9-32(28,29)23-8-7-14-5-6-16(10-15(14)13-23)22-21(25)17-11-19(30-2)20(31-3)12-18(17)24(26)27/h5-6,10-12H,4,7-9,13H2,1-3H3,(H,22,25)
InChIKeyHHXDIUGVMAPQKE-UHFFFAOYSA-N
XLogP2.96
TPSA128.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.51
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

methyl N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamate
CID 16931048
3,4,5-triethoxy-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
CID 16931041
5-bromo-2-chloro-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
CID 16930984
3,4-dimethoxy-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide
CID 16926631
3,4-difluoro-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
CID 16931046
3-fluoro-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
CID 16931007
2-(3,4-dimethoxyphenyl)-N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)acetamide
CID 16930922
2-ethoxy-N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
CID 16930837
4-methoxy-3-methyl-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide
CID 16926652
N-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-7-yl]-4,5-dimethoxy-2-nitrobenzamide
CID 18565110
methyl 4-[(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)sulfamoyl]benzoate
CID 71796561
N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-2,5-dimethylbenzamide
CID 16930897

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethoxy-2-nitro-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide?
The IUPAC name of 4,5-dimethoxy-2-nitro-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide (CID 16931010) is 4,5-dimethoxy-2-nitro-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide.
What is the SMILES notation for 4,5-dimethoxy-2-nitro-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide?
The canonical SMILES for 4,5-dimethoxy-2-nitro-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide is CCCS(=O)(=O)N1CCc2ccc(NC(=O)c3cc(OC)c(OC)cc3[N+](=O)[O-])cc2C1.
What is the InChIKey of 4,5-dimethoxy-2-nitro-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide?
The InChIKey is HHXDIUGVMAPQKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O7S/c1-4-9-32(28,29)23-8-7-14-5-6-16(10-15(14)13-23)22-21(25)17-11-19(30-2)20(31-3)12-18(17)24(26)27/h5-6,10-12H,4,7-9,13H2,1-3H3,(H,22,25).
What are the key properties of 4,5-dimethoxy-2-nitro-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide?
4,5-dimethoxy-2-nitro-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide has a molecular weight of 463.51 g/mol, XLogP of 2.96, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethoxy-2-nitro-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide is sourced from PubChem (CID 16931010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).