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

C28H33N3O4S — CID 4831478

IUPACN'-[2-(1-adamantyl)acetyl]-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzohydrazide
SMILESO=C(CC12CC3CC(CC(C3)C1)C2)NNC(=O)c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C28H33N3O4S/c32-26(17-28-14-19-11-20(15-28)13-21(12-19)16-28)29-30-27(33)23-5-7-25(8-6-23)36(34,35)31-10-9-22-3-1-2-4-24(22)18-31/h1-8,19-21H,9-18H2,(H,29,32)(H,30,33)
InChIKeyWDZQEJMULSZUDR-UHFFFAOYSA-N
MW507.66 g/mol
LogP3.80
Rot. Bonds5

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

N'-[2-(1-adamantyl)acetyl]-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzohydrazide (PubChem CID 4831478) has the molecular formula C28H33N3O4S and a molecular weight of 507.66 g/mol. Its IUPAC name is N'-[2-(1-adamantyl)acetyl]-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzohydrazide.

Molecular Properties

Compound NameN'-[2-(1-adamantyl)acetyl]-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzohydrazide
PubChem CID4831478
Molecular FormulaC28H33N3O4S
Molecular Weight507.66 g/mol
Exact Mass507.22
IUPAC NameN'-[2-(1-adamantyl)acetyl]-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzohydrazide
SMILESO=C(CC12CC3CC(CC(C3)C1)C2)NNC(=O)c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C28H33N3O4S/c32-26(17-28-14-19-11-20(15-28)13-21(12-19)16-28)29-30-27(33)23-5-7-25(8-6-23)36(34,35)31-10-9-22-3-1-2-4-24(22)18-31/h1-8,19-21H,9-18H2,(H,29,32)(H,30,33)
InChIKeyWDZQEJMULSZUDR-UHFFFAOYSA-N
XLogP3.80
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.66
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[[2-(1-adamantyl)acetyl]amino]carbamoyl]benzenesulfonamide
CID 24636731
4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N'-[2-(2-ethoxyphenoxy)acetyl]benzohydrazide
CID 16547816
N'-[2-(1-adamantyl)acetyl]-4-(difluoromethylsulfonyl)benzohydrazide
CID 26177148
4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-propylbenzamide
CID 32736672
N'-[2-(1-adamantyl)acetyl]-4-tert-butylbenzohydrazide
CID 7917870
4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(1-methoxypropan-2-yl)benzamide
CID 42904855
4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[[1-(dimethylamino)cycloheptyl]methyl]benzamide
CID 16559256
methyl 4-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]oxymethyl]benzoate
CID 71905371
4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(9,10-dioxoanthracen-1-yl)benzamide
CID 3497381
N'-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzohydrazide
CID 16814085
N-(1-adamantylmethyl)-4-(azepan-1-ylsulfonyl)benzamide
CID 7921319
4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[(1R)-1-(furan-2-yl)ethyl]benzamide
CID 28553682

Frequently Asked Questions

What is the IUPAC name of N'-[2-(1-adamantyl)acetyl]-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzohydrazide?
The IUPAC name of N'-[2-(1-adamantyl)acetyl]-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzohydrazide (CID 4831478) is N'-[2-(1-adamantyl)acetyl]-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzohydrazide.
What is the SMILES notation for N'-[2-(1-adamantyl)acetyl]-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzohydrazide?
The canonical SMILES for N'-[2-(1-adamantyl)acetyl]-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzohydrazide is O=C(CC12CC3CC(CC(C3)C1)C2)NNC(=O)c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1.
What is the InChIKey of N'-[2-(1-adamantyl)acetyl]-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzohydrazide?
The InChIKey is WDZQEJMULSZUDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O4S/c32-26(17-28-14-19-11-20(15-28)13-21(12-19)16-28)29-30-27(33)23-5-7-25(8-6-23)36(34,35)31-10-9-22-3-1-2-4-24(22)18-31/h1-8,19-21H,9-18H2,(H,29,32)(H,30,33).
What are the key properties of N'-[2-(1-adamantyl)acetyl]-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzohydrazide?
N'-[2-(1-adamantyl)acetyl]-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzohydrazide has a molecular weight of 507.66 g/mol, XLogP of 3.80, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(1-adamantyl)acetyl]-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzohydrazide is sourced from PubChem (CID 4831478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).