N-[1-(6,8-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopentan-2-yl]-2,4-dinitrobenzenesulfonamide

C23H28N4O9S — CID 142184607

IUPACN-[1-(6,8-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopentan-2-yl]-2,4-dinitrobenzenesulfonamide
SMILESCCCC(NS(=O)(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)N1CCc2cc(OC)cc(OC)c2C1C
InChIInChI=1S/C23H28N4O9S/c1-5-6-18(24-37(33,34)21-8-7-16(26(29)30)12-19(21)27(31)32)23(28)25-10-9-15-11-17(35-3)13-20(36-4)22(15)14(25)2/h7-8,11-14,18,24H,5-6,9-10H2,1-4H3
InChIKeyZGFPVSLOQRWOLE-UHFFFAOYSA-N
MW536.56 g/mol
LogP3.11
Rot. Bonds10

About N-[1-(6,8-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopentan-2-yl]-2,4-dinitrobenzenesulfonamide

N-[1-(6,8-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopentan-2-yl]-2,4-dinitrobenzenesulfonamide (PubChem CID 142184607) has the molecular formula C23H28N4O9S and a molecular weight of 536.56 g/mol. Its IUPAC name is N-[1-(6,8-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopentan-2-yl]-2,4-dinitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[1-(6,8-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopentan-2-yl]-2,4-dinitrobenzenesulfonamide
PubChem CID142184607
Molecular FormulaC23H28N4O9S
Molecular Weight536.56 g/mol
Exact Mass536.16
IUPAC NameN-[1-(6,8-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopentan-2-yl]-2,4-dinitrobenzenesulfonamide
SMILESCCCC(NS(=O)(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)N1CCc2cc(OC)cc(OC)c2C1C
InChIInChI=1S/C23H28N4O9S/c1-5-6-18(24-37(33,34)21-8-7-16(26(29)30)12-19(21)27(31)32)23(28)25-10-9-15-11-17(35-3)13-20(36-4)22(15)14(25)2/h7-8,11-14,18,24H,5-6,9-10H2,1-4H3
InChIKeyZGFPVSLOQRWOLE-UHFFFAOYSA-N
XLogP3.11
TPSA171.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.56
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 N-[1-(6,8-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopentan-2-yl]-2,4-dinitrobenzenesulfonamide?
The IUPAC name of N-[1-(6,8-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopentan-2-yl]-2,4-dinitrobenzenesulfonamide (CID 142184607) is N-[1-(6,8-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopentan-2-yl]-2,4-dinitrobenzenesulfonamide.
What is the SMILES notation for N-[1-(6,8-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopentan-2-yl]-2,4-dinitrobenzenesulfonamide?
The canonical SMILES for N-[1-(6,8-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopentan-2-yl]-2,4-dinitrobenzenesulfonamide is CCCC(NS(=O)(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)N1CCc2cc(OC)cc(OC)c2C1C.
What is the InChIKey of N-[1-(6,8-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopentan-2-yl]-2,4-dinitrobenzenesulfonamide?
The InChIKey is ZGFPVSLOQRWOLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O9S/c1-5-6-18(24-37(33,34)21-8-7-16(26(29)30)12-19(21)27(31)32)23(28)25-10-9-15-11-17(35-3)13-20(36-4)22(15)14(25)2/h7-8,11-14,18,24H,5-6,9-10H2,1-4H3.
What are the key properties of N-[1-(6,8-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopentan-2-yl]-2,4-dinitrobenzenesulfonamide?
N-[1-(6,8-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopentan-2-yl]-2,4-dinitrobenzenesulfonamide has a molecular weight of 536.56 g/mol, XLogP of 3.11, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(6,8-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopentan-2-yl]-2,4-dinitrobenzenesulfonamide is sourced from PubChem (CID 142184607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).