4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N'-[2-(2-ethoxyphenoxy)acetyl]benzohydrazide

C26H27N3O6S — CID 16547816

IUPAC4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N'-[2-(2-ethoxyphenoxy)acetyl]benzohydrazide
SMILESCCOc1ccccc1OCC(=O)NNC(=O)c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C26H27N3O6S/c1-2-34-23-9-5-6-10-24(23)35-18-25(30)27-28-26(31)20-11-13-22(14-12-20)36(32,33)29-16-15-19-7-3-4-8-21(19)17-29/h3-14H,2,15-18H2,1H3,(H,27,30)(H,28,31)
InChIKeyOEPQKEAPJXPLKE-UHFFFAOYSA-N
MW509.58 g/mol
LogP2.67
Rot. Bonds8

About 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N'-[2-(2-ethoxyphenoxy)acetyl]benzohydrazide

4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N'-[2-(2-ethoxyphenoxy)acetyl]benzohydrazide (PubChem CID 16547816) has the molecular formula C26H27N3O6S and a molecular weight of 509.58 g/mol. Its IUPAC name is 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N'-[2-(2-ethoxyphenoxy)acetyl]benzohydrazide.

Molecular Properties

Compound Name4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N'-[2-(2-ethoxyphenoxy)acetyl]benzohydrazide
PubChem CID16547816
Molecular FormulaC26H27N3O6S
Molecular Weight509.58 g/mol
Exact Mass509.16
IUPAC Name4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N'-[2-(2-ethoxyphenoxy)acetyl]benzohydrazide
SMILESCCOc1ccccc1OCC(=O)NNC(=O)c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C26H27N3O6S/c1-2-34-23-9-5-6-10-24(23)35-18-25(30)27-28-26(31)20-11-13-22(14-12-20)36(32,33)29-16-15-19-7-3-4-8-21(19)17-29/h3-14H,2,15-18H2,1H3,(H,27,30)(H,28,31)
InChIKeyOEPQKEAPJXPLKE-UHFFFAOYSA-N
XLogP2.67
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.58
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N'-[2-(2-ethoxyphenoxy)acetyl]benzohydrazide 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

4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-propylbenzamide
CID 32736672
N'-[2-(1-adamantyl)acetyl]-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzohydrazide
CID 4831478
4-[[[2-(2-ethoxyphenoxy)acetyl]amino]carbamoyl]-N-propan-2-ylbenzenesulfonamide
CID 18159261
4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 43975638
N'-[2-(2-ethoxyphenoxy)acetyl]-4-methylbenzohydrazide
CID 7918380
3,4-diethoxy-N-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]benzamide
CID 16930290
4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(1-methoxypropan-2-yl)benzamide
CID 42904855
methyl 4-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]oxymethyl]benzoate
CID 71905371
diethyl 5-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 23825681
N'-[2-(2-ethoxyphenoxy)acetyl]-3,4-dimethylbenzohydrazide
CID 2102668
2-(2-methylphenoxy)-N-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]acetamide
CID 16930209
N'-[2-(2,3-dihydro-1H-inden-5-yloxy)acetyl]-4-pyrrolidin-1-ylsulfonylbenzohydrazide
CID 4786821

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N'-[2-(2-ethoxyphenoxy)acetyl]benzohydrazide?
The IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N'-[2-(2-ethoxyphenoxy)acetyl]benzohydrazide (CID 16547816) is 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N'-[2-(2-ethoxyphenoxy)acetyl]benzohydrazide.
What is the SMILES notation for 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N'-[2-(2-ethoxyphenoxy)acetyl]benzohydrazide?
The canonical SMILES for 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N'-[2-(2-ethoxyphenoxy)acetyl]benzohydrazide is CCOc1ccccc1OCC(=O)NNC(=O)c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1.
What is the InChIKey of 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N'-[2-(2-ethoxyphenoxy)acetyl]benzohydrazide?
The InChIKey is OEPQKEAPJXPLKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O6S/c1-2-34-23-9-5-6-10-24(23)35-18-25(30)27-28-26(31)20-11-13-22(14-12-20)36(32,33)29-16-15-19-7-3-4-8-21(19)17-29/h3-14H,2,15-18H2,1H3,(H,27,30)(H,28,31).
What are the key properties of 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N'-[2-(2-ethoxyphenoxy)acetyl]benzohydrazide?
4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N'-[2-(2-ethoxyphenoxy)acetyl]benzohydrazide has a molecular weight of 509.58 g/mol, XLogP of 2.67, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N'-[2-(2-ethoxyphenoxy)acetyl]benzohydrazide is sourced from PubChem (CID 16547816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).