N-ethyl-N'-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide

C21H27N5O4S — CID 110947102

IUPACN-ethyl-N'-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
SMILESCCN/C(=N\CCNc1ccc(S(C)(=O)=O)cc1[N+](=O)[O-])N1CCc2ccccc2C1
InChIInChI=1S/C21H27N5O4S/c1-3-22-21(25-13-10-16-6-4-5-7-17(16)15-25)24-12-11-23-19-9-8-18(31(2,29)30)14-20(19)26(27)28/h4-9,14,23H,3,10-13,15H2,1-2H3,(H,22,24)
InChIKeyTWRFWTRHRGPUAV-UHFFFAOYSA-N
MW445.55 g/mol
LogP2.43
Rot. Bonds7

About N-ethyl-N'-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide

N-ethyl-N'-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide (PubChem CID 110947102) has the molecular formula C21H27N5O4S and a molecular weight of 445.55 g/mol. Its IUPAC name is N-ethyl-N'-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide.

Molecular Properties

Compound NameN-ethyl-N'-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
PubChem CID110947102
Molecular FormulaC21H27N5O4S
Molecular Weight445.55 g/mol
Exact Mass445.18
IUPAC NameN-ethyl-N'-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
SMILESCCN/C(=N\CCNc1ccc(S(C)(=O)=O)cc1[N+](=O)[O-])N1CCc2ccccc2C1
InChIInChI=1S/C21H27N5O4S/c1-3-22-21(25-13-10-16-6-4-5-7-17(16)15-25)24-12-11-23-19-9-8-18(31(2,29)30)14-20(19)26(27)28/h4-9,14,23H,3,10-13,15H2,1-2H3,(H,22,24)
InChIKeyTWRFWTRHRGPUAV-UHFFFAOYSA-N
XLogP2.43
TPSA116.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.55
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-ethyl-N'-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-ethyl-3,3-dimethyl-N'-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]pyrrolidine-1-carboximidamide
CID 111738576
N-ethyl-N'-[3-(ethylsulfonylamino)propyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 110946983
3-[[3,4-dihydro-1H-isoquinolin-2-yl(ethylamino)methylidene]amino]-N-propylpropanamide
CID 110947716
N'-[2-(4-acetylpiperazin-1-yl)ethyl]-N-ethyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 110946548
N-ethyl-N'-[[4-(methylsulfonylmethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 110947542
1-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-2-propylguanidine
CID 111036590
N-ethyl-N'-[2-[ethyl(methyl)amino]ethyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 110946687
N',3,5-trimethyl-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]piperidine-1-carboximidamide;hydroiodide
CID 111153548
N-ethyl-4-(1-methylpyrazol-4-yl)-N'-[2-(2-nitroanilino)ethyl]-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109435224
N-ethyl-N'-(2-pyrazol-1-ylethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 110947645
N-ethyl-N'-(2-morpholin-4-ylethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 110947025
2-butyl-1-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]guanidine
CID 111036588

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide?
The IUPAC name of N-ethyl-N'-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide (CID 110947102) is N-ethyl-N'-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide.
What is the SMILES notation for N-ethyl-N'-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide?
The canonical SMILES for N-ethyl-N'-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide is CCN/C(=N\CCNc1ccc(S(C)(=O)=O)cc1[N+](=O)[O-])N1CCc2ccccc2C1.
What is the InChIKey of N-ethyl-N'-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide?
The InChIKey is TWRFWTRHRGPUAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O4S/c1-3-22-21(25-13-10-16-6-4-5-7-17(16)15-25)24-12-11-23-19-9-8-18(31(2,29)30)14-20(19)26(27)28/h4-9,14,23H,3,10-13,15H2,1-2H3,(H,22,24).
What are the key properties of N-ethyl-N'-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide?
N-ethyl-N'-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide has a molecular weight of 445.55 g/mol, XLogP of 2.43, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide is sourced from PubChem (CID 110947102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).