N-[1-[[7-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]-3-methylbutan-2-yl]-N-hydroxyformamide

C21H25FN2O4S — CID 16660790

IUPACN-[1-[[7-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]-3-methylbutan-2-yl]-N-hydroxyformamide
SMILESCC(C)C(CS(=O)(=O)N1CCc2ccc(-c3ccc(F)cc3)cc2C1)N(O)C=O
InChIInChI=1S/C21H25FN2O4S/c1-15(2)21(24(26)14-25)13-29(27,28)23-10-9-17-3-4-18(11-19(17)12-23)16-5-7-20(22)8-6-16/h3-8,11,14-15,21,26H,9-10,12-13H2,1-2H3
InChIKeyPYYKCTRYCUZZSR-UHFFFAOYSA-N
MW420.51 g/mol
LogP3.05
Rot. Bonds7

About N-[1-[[7-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]-3-methylbutan-2-yl]-N-hydroxyformamide

N-[1-[[7-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]-3-methylbutan-2-yl]-N-hydroxyformamide (PubChem CID 16660790) has the molecular formula C21H25FN2O4S and a molecular weight of 420.51 g/mol. Its IUPAC name is N-[1-[[7-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]-3-methylbutan-2-yl]-N-hydroxyformamide.

Molecular Properties

Compound NameN-[1-[[7-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]-3-methylbutan-2-yl]-N-hydroxyformamide
PubChem CID16660790
Molecular FormulaC21H25FN2O4S
Molecular Weight420.51 g/mol
Exact Mass420.15
IUPAC NameN-[1-[[7-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]-3-methylbutan-2-yl]-N-hydroxyformamide
SMILESCC(C)C(CS(=O)(=O)N1CCc2ccc(-c3ccc(F)cc3)cc2C1)N(O)C=O
InChIInChI=1S/C21H25FN2O4S/c1-15(2)21(24(26)14-25)13-29(27,28)23-10-9-17-3-4-18(11-19(17)12-23)16-5-7-20(22)8-6-16/h3-8,11,14-15,21,26H,9-10,12-13H2,1-2H3
InChIKeyPYYKCTRYCUZZSR-UHFFFAOYSA-N
XLogP3.05
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', '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-[[7-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]-3-methylbutan-2-yl]-N-hydroxyformamide?
The IUPAC name of N-[1-[[7-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]-3-methylbutan-2-yl]-N-hydroxyformamide (CID 16660790) is N-[1-[[7-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]-3-methylbutan-2-yl]-N-hydroxyformamide.
What is the SMILES notation for N-[1-[[7-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]-3-methylbutan-2-yl]-N-hydroxyformamide?
The canonical SMILES for N-[1-[[7-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]-3-methylbutan-2-yl]-N-hydroxyformamide is CC(C)C(CS(=O)(=O)N1CCc2ccc(-c3ccc(F)cc3)cc2C1)N(O)C=O.
What is the InChIKey of N-[1-[[7-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]-3-methylbutan-2-yl]-N-hydroxyformamide?
The InChIKey is PYYKCTRYCUZZSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN2O4S/c1-15(2)21(24(26)14-25)13-29(27,28)23-10-9-17-3-4-18(11-19(17)12-23)16-5-7-20(22)8-6-16/h3-8,11,14-15,21,26H,9-10,12-13H2,1-2H3.
What are the key properties of N-[1-[[7-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]-3-methylbutan-2-yl]-N-hydroxyformamide?
N-[1-[[7-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]-3-methylbutan-2-yl]-N-hydroxyformamide has a molecular weight of 420.51 g/mol, XLogP of 3.05, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[7-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]-3-methylbutan-2-yl]-N-hydroxyformamide is sourced from PubChem (CID 16660790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).