N'-(2,3,5,6-tetramethylphenyl)sulfonylisoquinoline-1-carbohydrazide

C20H21N3O3S — CID 44759904

IUPACN'-(2,3,5,6-tetramethylphenyl)sulfonylisoquinoline-1-carbohydrazide
SMILESCc1cc(C)c(C)c(S(=O)(=O)NNC(=O)c2nccc3ccccc23)c1C
InChIInChI=1S/C20H21N3O3S/c1-12-11-13(2)15(4)19(14(12)3)27(25,26)23-22-20(24)18-17-8-6-5-7-16(17)9-10-21-18/h5-11,23H,1-4H3,(H,22,24)
InChIKeyOLKFYJBZQNNRJU-UHFFFAOYSA-N
MW383.47 g/mol
LogP3.09
Rot. Bonds4

About N'-(2,3,5,6-tetramethylphenyl)sulfonylisoquinoline-1-carbohydrazide

N'-(2,3,5,6-tetramethylphenyl)sulfonylisoquinoline-1-carbohydrazide (PubChem CID 44759904) has the molecular formula C20H21N3O3S and a molecular weight of 383.47 g/mol. Its IUPAC name is N'-(2,3,5,6-tetramethylphenyl)sulfonylisoquinoline-1-carbohydrazide.

Molecular Properties

Compound NameN'-(2,3,5,6-tetramethylphenyl)sulfonylisoquinoline-1-carbohydrazide
PubChem CID44759904
Molecular FormulaC20H21N3O3S
Molecular Weight383.47 g/mol
Exact Mass383.13
IUPAC NameN'-(2,3,5,6-tetramethylphenyl)sulfonylisoquinoline-1-carbohydrazide
SMILESCc1cc(C)c(C)c(S(=O)(=O)NNC(=O)c2nccc3ccccc23)c1C
InChIInChI=1S/C20H21N3O3S/c1-12-11-13(2)15(4)19(14(12)3)27(25,26)23-22-20(24)18-17-8-6-5-7-16(17)9-10-21-18/h5-11,23H,1-4H3,(H,22,24)
InChIKeyOLKFYJBZQNNRJU-UHFFFAOYSA-N
XLogP3.09
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 53.09
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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Frequently Asked Questions

What is the IUPAC name of N'-(2,3,5,6-tetramethylphenyl)sulfonylisoquinoline-1-carbohydrazide?
The IUPAC name of N'-(2,3,5,6-tetramethylphenyl)sulfonylisoquinoline-1-carbohydrazide (CID 44759904) is N'-(2,3,5,6-tetramethylphenyl)sulfonylisoquinoline-1-carbohydrazide.
What is the SMILES notation for N'-(2,3,5,6-tetramethylphenyl)sulfonylisoquinoline-1-carbohydrazide?
The canonical SMILES for N'-(2,3,5,6-tetramethylphenyl)sulfonylisoquinoline-1-carbohydrazide is Cc1cc(C)c(C)c(S(=O)(=O)NNC(=O)c2nccc3ccccc23)c1C.
What is the InChIKey of N'-(2,3,5,6-tetramethylphenyl)sulfonylisoquinoline-1-carbohydrazide?
The InChIKey is OLKFYJBZQNNRJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3S/c1-12-11-13(2)15(4)19(14(12)3)27(25,26)23-22-20(24)18-17-8-6-5-7-16(17)9-10-21-18/h5-11,23H,1-4H3,(H,22,24).
What are the key properties of N'-(2,3,5,6-tetramethylphenyl)sulfonylisoquinoline-1-carbohydrazide?
N'-(2,3,5,6-tetramethylphenyl)sulfonylisoquinoline-1-carbohydrazide has a molecular weight of 383.47 g/mol, XLogP of 3.09, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2,3,5,6-tetramethylphenyl)sulfonylisoquinoline-1-carbohydrazide is sourced from PubChem (CID 44759904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).