(2R)-2-[1-benzothiophen-5-ylmethylsulfonyl-[2-(2-methoxyethoxy)ethyl]amino]-N-hydroxypropanamide

C17H24N2O6S2 — CID 163552363

IUPAC(2R)-2-[1-benzothiophen-5-ylmethylsulfonyl-[2-(2-methoxyethoxy)ethyl]amino]-N-hydroxypropanamide
SMILESCOCCOCCN([C@H](C)C(=O)NO)S(=O)(=O)Cc1ccc2sccc2c1
InChIInChI=1S/C17H24N2O6S2/c1-13(17(20)18-21)19(6-7-25-9-8-24-2)27(22,23)12-14-3-4-16-15(11-14)5-10-26-16/h3-5,10-11,13,21H,6-9,12H2,1-2H3,(H,18,20)/t13-/m1/s1
InChIKeyFKDAUGPWLIVBKA-CYBMUJFWSA-N
MW416.52 g/mol
LogP1.59
Rot. Bonds11

About (2R)-2-[1-benzothiophen-5-ylmethylsulfonyl-[2-(2-methoxyethoxy)ethyl]amino]-N-hydroxypropanamide

(2R)-2-[1-benzothiophen-5-ylmethylsulfonyl-[2-(2-methoxyethoxy)ethyl]amino]-N-hydroxypropanamide (PubChem CID 163552363) has the molecular formula C17H24N2O6S2 and a molecular weight of 416.52 g/mol. Its IUPAC name is (2R)-2-[1-benzothiophen-5-ylmethylsulfonyl-[2-(2-methoxyethoxy)ethyl]amino]-N-hydroxypropanamide.

Molecular Properties

Compound Name(2R)-2-[1-benzothiophen-5-ylmethylsulfonyl-[2-(2-methoxyethoxy)ethyl]amino]-N-hydroxypropanamide
PubChem CID163552363
Molecular FormulaC17H24N2O6S2
Molecular Weight416.52 g/mol
Exact Mass416.11
IUPAC Name(2R)-2-[1-benzothiophen-5-ylmethylsulfonyl-[2-(2-methoxyethoxy)ethyl]amino]-N-hydroxypropanamide
SMILESCOCCOCCN([C@H](C)C(=O)NO)S(=O)(=O)Cc1ccc2sccc2c1
InChIInChI=1S/C17H24N2O6S2/c1-13(17(20)18-21)19(6-7-25-9-8-24-2)27(22,23)12-14-3-4-16-15(11-14)5-10-26-16/h3-5,10-11,13,21H,6-9,12H2,1-2H3,(H,18,20)/t13-/m1/s1
InChIKeyFKDAUGPWLIVBKA-CYBMUJFWSA-N
XLogP1.59
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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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Related Compounds

(2R)-2-(1-benzothiophen-5-ylmethylsulfonylamino)-2-(4-fluorophenyl)-N-hydroxyacetamide
CID 10200653
1-[2-(1-benzothiophen-5-yl)ethoxy]-N-methylpropan-2-amine
CID 141030590
N-[2-(2-methoxyethoxy)ethyl]-1-benzothiophen-5-amine
CID 65473732
[4-[(1R)-1-(1-benzothiophen-5-ylmethylsulfonylamino)-2-(hydroxyamino)-2-oxoethyl]phenyl] trifluoromethanesulfonate
CID 10118981
2-[2-[2-(1-benzothiophen-5-yl)ethoxy]ethyl-ethylamino]ethanol
CID 22666350
2-[2-[2-(1-benzothiophen-5-yl)ethoxy]ethyl-methylamino]ethyl 2,2-dimethylpropanoate;hydrochloride
CID 22666508
N-[1-(1-benzothiophen-5-ylmethylsulfonyl)-3-methylbutyl]-N-hydroxyformamide
CID 87987136
1-benzothiophen-5-ylmethanesulfonyl chloride
CID 11322580
5-[[[methyl(propan-2-yl)sulfamoyl]amino]methyl]-1-benzothiophene
CID 131900878
2-[2-(1-benzothiophen-5-yl)ethoxy]-N-(1-hydroxy-2-methylpropan-2-yl)acetamide
CID 139922968
2-[3-(1-benzothiophen-5-yl)propoxy]-N,N-diethylacetamide
CID 22666560
2-[2-[2-(1-benzothiophen-5-yl)ethoxy]ethyl-benzylamino]ethanol;oxalic acid
CID 22666528

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[1-benzothiophen-5-ylmethylsulfonyl-[2-(2-methoxyethoxy)ethyl]amino]-N-hydroxypropanamide?
The IUPAC name of (2R)-2-[1-benzothiophen-5-ylmethylsulfonyl-[2-(2-methoxyethoxy)ethyl]amino]-N-hydroxypropanamide (CID 163552363) is (2R)-2-[1-benzothiophen-5-ylmethylsulfonyl-[2-(2-methoxyethoxy)ethyl]amino]-N-hydroxypropanamide.
What is the SMILES notation for (2R)-2-[1-benzothiophen-5-ylmethylsulfonyl-[2-(2-methoxyethoxy)ethyl]amino]-N-hydroxypropanamide?
The canonical SMILES for (2R)-2-[1-benzothiophen-5-ylmethylsulfonyl-[2-(2-methoxyethoxy)ethyl]amino]-N-hydroxypropanamide is COCCOCCN([C@H](C)C(=O)NO)S(=O)(=O)Cc1ccc2sccc2c1.
What is the InChIKey of (2R)-2-[1-benzothiophen-5-ylmethylsulfonyl-[2-(2-methoxyethoxy)ethyl]amino]-N-hydroxypropanamide?
The InChIKey is FKDAUGPWLIVBKA-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H24N2O6S2/c1-13(17(20)18-21)19(6-7-25-9-8-24-2)27(22,23)12-14-3-4-16-15(11-14)5-10-26-16/h3-5,10-11,13,21H,6-9,12H2,1-2H3,(H,18,20)/t13-/m1/s1.
What are the key properties of (2R)-2-[1-benzothiophen-5-ylmethylsulfonyl-[2-(2-methoxyethoxy)ethyl]amino]-N-hydroxypropanamide?
(2R)-2-[1-benzothiophen-5-ylmethylsulfonyl-[2-(2-methoxyethoxy)ethyl]amino]-N-hydroxypropanamide has a molecular weight of 416.52 g/mol, XLogP of 1.59, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[1-benzothiophen-5-ylmethylsulfonyl-[2-(2-methoxyethoxy)ethyl]amino]-N-hydroxypropanamide is sourced from PubChem (CID 163552363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).