N-[1-cyclopropyl-2-[[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]ethyl]-N-hydroxyformamide

C16H19F3N2O4S — CID 16661393

IUPACN-[1-cyclopropyl-2-[[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]ethyl]-N-hydroxyformamide
SMILESO=CN(O)C(CS(=O)(=O)N1CCc2ccc(C(F)(F)F)cc2C1)C1CC1
InChIInChI=1S/C16H19F3N2O4S/c17-16(18,19)14-4-3-11-5-6-20(8-13(11)7-14)26(24,25)9-15(12-1-2-12)21(23)10-22/h3-4,7,10,12,15,23H,1-2,5-6,8-9H2
InChIKeyYEYJGTYBIXXXGO-UHFFFAOYSA-N
MW392.40 g/mol
LogP2.02
Rot. Bonds6

About N-[1-cyclopropyl-2-[[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]ethyl]-N-hydroxyformamide

N-[1-cyclopropyl-2-[[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]ethyl]-N-hydroxyformamide (PubChem CID 16661393) has the molecular formula C16H19F3N2O4S and a molecular weight of 392.40 g/mol. Its IUPAC name is N-[1-cyclopropyl-2-[[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]ethyl]-N-hydroxyformamide.

Molecular Properties

Compound NameN-[1-cyclopropyl-2-[[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]ethyl]-N-hydroxyformamide
PubChem CID16661393
Molecular FormulaC16H19F3N2O4S
Molecular Weight392.40 g/mol
Exact Mass392.10
IUPAC NameN-[1-cyclopropyl-2-[[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]ethyl]-N-hydroxyformamide
SMILESO=CN(O)C(CS(=O)(=O)N1CCc2ccc(C(F)(F)F)cc2C1)C1CC1
InChIInChI=1S/C16H19F3N2O4S/c17-16(18,19)14-4-3-11-5-6-20(8-13(11)7-14)26(24,25)9-15(12-1-2-12)21(23)10-22/h3-4,7,10,12,15,23H,1-2,5-6,8-9H2
InChIKeyYEYJGTYBIXXXGO-UHFFFAOYSA-N
XLogP2.02
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.40
LogP ≤ 52.02
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-cyclopropyl-2-[[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]ethyl]-N-hydroxyformamide?
The IUPAC name of N-[1-cyclopropyl-2-[[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]ethyl]-N-hydroxyformamide (CID 16661393) is N-[1-cyclopropyl-2-[[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]ethyl]-N-hydroxyformamide.
What is the SMILES notation for N-[1-cyclopropyl-2-[[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]ethyl]-N-hydroxyformamide?
The canonical SMILES for N-[1-cyclopropyl-2-[[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]ethyl]-N-hydroxyformamide is O=CN(O)C(CS(=O)(=O)N1CCc2ccc(C(F)(F)F)cc2C1)C1CC1.
What is the InChIKey of N-[1-cyclopropyl-2-[[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]ethyl]-N-hydroxyformamide?
The InChIKey is YEYJGTYBIXXXGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N2O4S/c17-16(18,19)14-4-3-11-5-6-20(8-13(11)7-14)26(24,25)9-15(12-1-2-12)21(23)10-22/h3-4,7,10,12,15,23H,1-2,5-6,8-9H2.
What are the key properties of N-[1-cyclopropyl-2-[[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]ethyl]-N-hydroxyformamide?
N-[1-cyclopropyl-2-[[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]ethyl]-N-hydroxyformamide has a molecular weight of 392.40 g/mol, XLogP of 2.02, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-cyclopropyl-2-[[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]ethyl]-N-hydroxyformamide is sourced from PubChem (CID 16661393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).