N-[3,3-dimethyl-1-[[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]octan-2-yl]-N-hydroxyformamide

C21H31F3N2O4S — CID 16661098

IUPACN-[3,3-dimethyl-1-[[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]octan-2-yl]-N-hydroxyformamide
SMILESCCCCCC(C)(C)C(CS(=O)(=O)N1CCc2cc(C(F)(F)F)ccc2C1)N(O)C=O
InChIInChI=1S/C21H31F3N2O4S/c1-4-5-6-10-20(2,3)19(26(28)15-27)14-31(29,30)25-11-9-16-12-18(21(22,23)24)8-7-17(16)13-25/h7-8,12,15,19,28H,4-6,9-11,13-14H2,1-3H3
InChIKeyYEMXWRKCRNHGQG-UHFFFAOYSA-N
MW464.55 g/mol
LogP4.22
Rot. Bonds10

About N-[3,3-dimethyl-1-[[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]octan-2-yl]-N-hydroxyformamide

N-[3,3-dimethyl-1-[[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]octan-2-yl]-N-hydroxyformamide (PubChem CID 16661098) has the molecular formula C21H31F3N2O4S and a molecular weight of 464.55 g/mol. Its IUPAC name is N-[3,3-dimethyl-1-[[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]octan-2-yl]-N-hydroxyformamide.

Molecular Properties

Compound NameN-[3,3-dimethyl-1-[[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]octan-2-yl]-N-hydroxyformamide
PubChem CID16661098
Molecular FormulaC21H31F3N2O4S
Molecular Weight464.55 g/mol
Exact Mass464.20
IUPAC NameN-[3,3-dimethyl-1-[[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]octan-2-yl]-N-hydroxyformamide
SMILESCCCCCC(C)(C)C(CS(=O)(=O)N1CCc2cc(C(F)(F)F)ccc2C1)N(O)C=O
InChIInChI=1S/C21H31F3N2O4S/c1-4-5-6-10-20(2,3)19(26(28)15-27)14-31(29,30)25-11-9-16-12-18(21(22,23)24)8-7-17(16)13-25/h7-8,12,15,19,28H,4-6,9-11,13-14H2,1-3H3
InChIKeyYEMXWRKCRNHGQG-UHFFFAOYSA-N
XLogP4.22
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.55
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-[3,3-dimethyl-1-[[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]octan-2-yl]-N-hydroxyformamide?
The IUPAC name of N-[3,3-dimethyl-1-[[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]octan-2-yl]-N-hydroxyformamide (CID 16661098) is N-[3,3-dimethyl-1-[[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]octan-2-yl]-N-hydroxyformamide.
What is the SMILES notation for N-[3,3-dimethyl-1-[[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]octan-2-yl]-N-hydroxyformamide?
The canonical SMILES for N-[3,3-dimethyl-1-[[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]octan-2-yl]-N-hydroxyformamide is CCCCCC(C)(C)C(CS(=O)(=O)N1CCc2cc(C(F)(F)F)ccc2C1)N(O)C=O.
What is the InChIKey of N-[3,3-dimethyl-1-[[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]octan-2-yl]-N-hydroxyformamide?
The InChIKey is YEMXWRKCRNHGQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31F3N2O4S/c1-4-5-6-10-20(2,3)19(26(28)15-27)14-31(29,30)25-11-9-16-12-18(21(22,23)24)8-7-17(16)13-25/h7-8,12,15,19,28H,4-6,9-11,13-14H2,1-3H3.
What are the key properties of N-[3,3-dimethyl-1-[[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]octan-2-yl]-N-hydroxyformamide?
N-[3,3-dimethyl-1-[[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]octan-2-yl]-N-hydroxyformamide has a molecular weight of 464.55 g/mol, XLogP of 4.22, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,3-dimethyl-1-[[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]octan-2-yl]-N-hydroxyformamide is sourced from PubChem (CID 16661098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).