N-hydroxy-5-[[3-(2-phenylsulfanylethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methoxy]hexanamide

C21H31NO4S — CID 57004128

IUPACN-hydroxy-5-[[3-(2-phenylsulfanylethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methoxy]hexanamide
SMILESCC(CCCC(=O)NO)OCC1C2CCC(O2)C1CCSc1ccccc1
InChIInChI=1S/C21H31NO4S/c1-15(6-5-9-21(23)22-24)25-14-18-17(19-10-11-20(18)26-19)12-13-27-16-7-3-2-4-8-16/h2-4,7-8,15,17-20,24H,5-6,9-14H2,1H3,(H,22,23)
InChIKeyFUJSHEDUIMBYQN-UHFFFAOYSA-N
MW393.55 g/mol
LogP4.04
Rot. Bonds11

About N-hydroxy-5-[[3-(2-phenylsulfanylethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methoxy]hexanamide

N-hydroxy-5-[[3-(2-phenylsulfanylethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methoxy]hexanamide (PubChem CID 57004128) has the molecular formula C21H31NO4S and a molecular weight of 393.55 g/mol. Its IUPAC name is N-hydroxy-5-[[3-(2-phenylsulfanylethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methoxy]hexanamide.

Molecular Properties

Compound NameN-hydroxy-5-[[3-(2-phenylsulfanylethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methoxy]hexanamide
PubChem CID57004128
Molecular FormulaC21H31NO4S
Molecular Weight393.55 g/mol
Exact Mass393.20
IUPAC NameN-hydroxy-5-[[3-(2-phenylsulfanylethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methoxy]hexanamide
SMILESCC(CCCC(=O)NO)OCC1C2CCC(O2)C1CCSc1ccccc1
InChIInChI=1S/C21H31NO4S/c1-15(6-5-9-21(23)22-24)25-14-18-17(19-10-11-20(18)26-19)12-13-27-16-7-3-2-4-8-16/h2-4,7-8,15,17-20,24H,5-6,9-14H2,1H3,(H,22,23)
InChIKeyFUJSHEDUIMBYQN-UHFFFAOYSA-N
XLogP4.04
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.55
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-hydroxy-5-[[3-(2-phenylsulfanylethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methoxy]hexanamide with MolForge

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Related Compounds

N-hydroxy-4-[2-[3-(phenylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethoxy]pentanamide
CID 57207005
N-hydroxy-N-methyl-5-[[(1R,2S,3S,4S)-3-(2-phenylsulfanylethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methoxy]pentanamide
CID 54469164
5-[2-[3-(hexylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethylsulfanyl]-N-hydroxyhexanamide
CID 57300998
5-[[3-(cyclohexyloxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methylsulfanyl]-N-hydroxyhexanamide
CID 56985983
7-[(1S,2S,3R,4R)-3-(3-hydroxy-4-phenylpentyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 56605715
N-[(2S)-3-methylbutan-2-yl]-3-phenylsulfanylpropanamide
CID 94665540
methyl 2-(4-phenylsulfanylbutanoylamino)propanoate
CID 60638193
N-(2-phenylsulfanylethyl)-4-(propan-2-ylamino)butanamide
CID 54881093
N-(cyclopropylmethyl)-3-phenylsulfanylpropanamide
CID 51076427
(Z)-7-[(1S,2R,4S,5R,6S,7R)-7-(2-phenylsulfanylethyl)-3,8-dioxatricyclo[3.2.1.02,4]octan-6-yl]hept-5-enoic acid
CID 88677441
N-(4-hydroxypentyl)-4-phenylsulfanylbutanamide
CID 107300336
N-(dicyclopropylmethyl)-3-phenylsulfanylpropanamide
CID 86918327

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-5-[[3-(2-phenylsulfanylethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methoxy]hexanamide?
The IUPAC name of N-hydroxy-5-[[3-(2-phenylsulfanylethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methoxy]hexanamide (CID 57004128) is N-hydroxy-5-[[3-(2-phenylsulfanylethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methoxy]hexanamide.
What is the SMILES notation for N-hydroxy-5-[[3-(2-phenylsulfanylethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methoxy]hexanamide?
The canonical SMILES for N-hydroxy-5-[[3-(2-phenylsulfanylethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methoxy]hexanamide is CC(CCCC(=O)NO)OCC1C2CCC(O2)C1CCSc1ccccc1.
What is the InChIKey of N-hydroxy-5-[[3-(2-phenylsulfanylethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methoxy]hexanamide?
The InChIKey is FUJSHEDUIMBYQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO4S/c1-15(6-5-9-21(23)22-24)25-14-18-17(19-10-11-20(18)26-19)12-13-27-16-7-3-2-4-8-16/h2-4,7-8,15,17-20,24H,5-6,9-14H2,1H3,(H,22,23).
What are the key properties of N-hydroxy-5-[[3-(2-phenylsulfanylethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methoxy]hexanamide?
N-hydroxy-5-[[3-(2-phenylsulfanylethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methoxy]hexanamide has a molecular weight of 393.55 g/mol, XLogP of 4.04, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-5-[[3-(2-phenylsulfanylethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methoxy]hexanamide is sourced from PubChem (CID 57004128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).