N-hydroxy-N-[(1R)-1-[(2R)-oxolan-2-yl]-2-[[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]ethyl]formamide

C17H21F3N2O5S — CID 16660448

IUPACN-hydroxy-N-[(1R)-1-[(2R)-oxolan-2-yl]-2-[[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]ethyl]formamide
SMILESO=CN(O)[C@@H](CS(=O)(=O)N1CCc2ccc(C(F)(F)F)cc2C1)[C@H]1CCCO1
InChIInChI=1S/C17H21F3N2O5S/c18-17(19,20)14-4-3-12-5-6-21(9-13(12)8-14)28(25,26)10-15(22(24)11-23)16-2-1-7-27-16/h3-4,8,11,15-16,24H,1-2,5-7,9-10H2/t15-,16+/m0/s1
InChIKeyVGHDVSAUHFSSJE-JKSUJKDBSA-N
MW422.43 g/mol
LogP1.79
Rot. Bonds6

About N-hydroxy-N-[(1R)-1-[(2R)-oxolan-2-yl]-2-[[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]ethyl]formamide

N-hydroxy-N-[(1R)-1-[(2R)-oxolan-2-yl]-2-[[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]ethyl]formamide (PubChem CID 16660448) has the molecular formula C17H21F3N2O5S and a molecular weight of 422.43 g/mol. Its IUPAC name is N-hydroxy-N-[(1R)-1-[(2R)-oxolan-2-yl]-2-[[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]ethyl]formamide.

Molecular Properties

Compound NameN-hydroxy-N-[(1R)-1-[(2R)-oxolan-2-yl]-2-[[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]ethyl]formamide
PubChem CID16660448
Molecular FormulaC17H21F3N2O5S
Molecular Weight422.43 g/mol
Exact Mass422.11
IUPAC NameN-hydroxy-N-[(1R)-1-[(2R)-oxolan-2-yl]-2-[[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]ethyl]formamide
SMILESO=CN(O)[C@@H](CS(=O)(=O)N1CCc2ccc(C(F)(F)F)cc2C1)[C@H]1CCCO1
InChIInChI=1S/C17H21F3N2O5S/c18-17(19,20)14-4-3-12-5-6-21(9-13(12)8-14)28(25,26)10-15(22(24)11-23)16-2-1-7-27-16/h3-4,8,11,15-16,24H,1-2,5-7,9-10H2/t15-,16+/m0/s1
InChIKeyVGHDVSAUHFSSJE-JKSUJKDBSA-N
XLogP1.79
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.43
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Related Compounds

tert-butyl 2-[2-[(6,7-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-1-[formyl(hydroxy)amino]ethyl]pyrrolidine-1-carboxylate;N-hydroxy-N-[1-[(2R)-oxolan-2-yl]-2-[[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]ethyl]formamide
CID 87409054
N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]ethyl]-N-hydroxyformamide
CID 143448077
N-[2-[(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-1-cyclopropylethyl]-N-hydroxyformamide
CID 16661250
N-[(1S)-2-[(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-1-[(2R)-oxolan-2-yl]ethyl]hydroxylamine;N-[(1R)-2-[(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-1-[(2R)-oxolan-2-yl]ethyl]hydroxylamine
CID 160986441
N-[3-ethyl-1-[(6-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]pentan-2-yl]-N-hydroxyformamide
CID 16660451
(NE)-N-[2-[(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-1-[(2R)-oxolan-2-yl]ethylidene]hydroxylamine
CID 172951141
N-[(2S)-1-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-4,4-dihydroxybutan-2-yl]-N-hydroxyformamide
CID 87408223
N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)oxolane-2-carboxamide
CID 24791865
CID 88886383
CID 88886383
N-[1-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-4-phenylbutan-2-yl]-N-hydroxyformamide
CID 16659953
[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanesulfinate
CID 174557399
N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[4-[4-(trifluoromethyl)phenyl]phenyl]sulfonylethyl]-N-hydroxyformamide
CID 10227247

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-N-[(1R)-1-[(2R)-oxolan-2-yl]-2-[[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]ethyl]formamide?
The IUPAC name of N-hydroxy-N-[(1R)-1-[(2R)-oxolan-2-yl]-2-[[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]ethyl]formamide (CID 16660448) is N-hydroxy-N-[(1R)-1-[(2R)-oxolan-2-yl]-2-[[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]ethyl]formamide.
What is the SMILES notation for N-hydroxy-N-[(1R)-1-[(2R)-oxolan-2-yl]-2-[[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]ethyl]formamide?
The canonical SMILES for N-hydroxy-N-[(1R)-1-[(2R)-oxolan-2-yl]-2-[[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]ethyl]formamide is O=CN(O)[C@@H](CS(=O)(=O)N1CCc2ccc(C(F)(F)F)cc2C1)[C@H]1CCCO1.
What is the InChIKey of N-hydroxy-N-[(1R)-1-[(2R)-oxolan-2-yl]-2-[[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]ethyl]formamide?
The InChIKey is VGHDVSAUHFSSJE-JKSUJKDBSA-N. The full InChI is InChI=1S/C17H21F3N2O5S/c18-17(19,20)14-4-3-12-5-6-21(9-13(12)8-14)28(25,26)10-15(22(24)11-23)16-2-1-7-27-16/h3-4,8,11,15-16,24H,1-2,5-7,9-10H2/t15-,16+/m0/s1.
What are the key properties of N-hydroxy-N-[(1R)-1-[(2R)-oxolan-2-yl]-2-[[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]ethyl]formamide?
N-hydroxy-N-[(1R)-1-[(2R)-oxolan-2-yl]-2-[[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]ethyl]formamide has a molecular weight of 422.43 g/mol, XLogP of 1.79, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-N-[(1R)-1-[(2R)-oxolan-2-yl]-2-[[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]ethyl]formamide is sourced from PubChem (CID 16660448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).