N-(2,3-dihydroxypropyl)-2-(ethylsulfonylamino)-4-methylsulfanylbutanamide

C10H22N2O5S2 — CID 66178120

IUPACN-(2,3-dihydroxypropyl)-2-(ethylsulfonylamino)-4-methylsulfanylbutanamide
SMILESCCS(=O)(=O)NC(CCSC)C(=O)NCC(O)CO
InChIInChI=1S/C10H22N2O5S2/c1-3-19(16,17)12-9(4-5-18-2)10(15)11-6-8(14)7-13/h8-9,12-14H,3-7H2,1-2H3,(H,11,15)
InChIKeyQWJSVIXQLRHUAX-UHFFFAOYSA-N
MW314.43 g/mol
LogP-1.48
Rot. Bonds10

About N-(2,3-dihydroxypropyl)-2-(ethylsulfonylamino)-4-methylsulfanylbutanamide

N-(2,3-dihydroxypropyl)-2-(ethylsulfonylamino)-4-methylsulfanylbutanamide (PubChem CID 66178120) has the molecular formula C10H22N2O5S2 and a molecular weight of 314.43 g/mol. Its IUPAC name is N-(2,3-dihydroxypropyl)-2-(ethylsulfonylamino)-4-methylsulfanylbutanamide.

Molecular Properties

Compound NameN-(2,3-dihydroxypropyl)-2-(ethylsulfonylamino)-4-methylsulfanylbutanamide
PubChem CID66178120
Molecular FormulaC10H22N2O5S2
Molecular Weight314.43 g/mol
Exact Mass314.10
IUPAC NameN-(2,3-dihydroxypropyl)-2-(ethylsulfonylamino)-4-methylsulfanylbutanamide
SMILESCCS(=O)(=O)NC(CCSC)C(=O)NCC(O)CO
InChIInChI=1S/C10H22N2O5S2/c1-3-19(16,17)12-9(4-5-18-2)10(15)11-6-8(14)7-13/h8-9,12-14H,3-7H2,1-2H3,(H,11,15)
InChIKeyQWJSVIXQLRHUAX-UHFFFAOYSA-N
XLogP-1.48
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 5-1.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

2-(ethylsulfonylamino)-N-(4-hydroxy-2,2-dimethylbutyl)-4-methylsulfanylbutanamide
CID 103825245
2-(ethylsulfonylamino)-4-methylsulfanylbutanoic acid
CID 4961765
2-(ethylsulfonylamino)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-4-methylsulfanylbutanamide
CID 103867126
N-cyano-2-(ethylsulfonylamino)-4-methylsulfanylbutanamide
CID 79194141
(2S)-2-(ethylsulfonylamino)-N-(4-methylcyclohexyl)-4-methylsulfanylbutanamide
CID 92845467
(2S)-2-(ethylsulfonylamino)-N-[(3-fluorophenyl)methyl]-4-methylsulfanylbutanamide
CID 94825011
2-(ethylsulfonylamino)-N-(1H-imidazol-2-yl)-4-methylsulfanylbutanamide
CID 55213744
N-[1-(azepan-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]ethanesulfonamide
CID 60717358
2-(ethylsulfonylamino)-N-[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]-4-methylsulfanylbutanamide
CID 55366825
N-(2,3-dihydroxypropyl)-2-hydroxybutanamide
CID 90334941
(2R)-2-(ethylsulfonylamino)-N-(5-fluoro-2-methylphenyl)-4-methylsulfanylbutanamide
CID 31759124
(2S)-2-amino-N-(2-hydroxypentyl)-4-methylsulfanylbutanamide;hydrochloride
CID 119323572

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydroxypropyl)-2-(ethylsulfonylamino)-4-methylsulfanylbutanamide?
The IUPAC name of N-(2,3-dihydroxypropyl)-2-(ethylsulfonylamino)-4-methylsulfanylbutanamide (CID 66178120) is N-(2,3-dihydroxypropyl)-2-(ethylsulfonylamino)-4-methylsulfanylbutanamide.
What is the SMILES notation for N-(2,3-dihydroxypropyl)-2-(ethylsulfonylamino)-4-methylsulfanylbutanamide?
The canonical SMILES for N-(2,3-dihydroxypropyl)-2-(ethylsulfonylamino)-4-methylsulfanylbutanamide is CCS(=O)(=O)NC(CCSC)C(=O)NCC(O)CO.
What is the InChIKey of N-(2,3-dihydroxypropyl)-2-(ethylsulfonylamino)-4-methylsulfanylbutanamide?
The InChIKey is QWJSVIXQLRHUAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22N2O5S2/c1-3-19(16,17)12-9(4-5-18-2)10(15)11-6-8(14)7-13/h8-9,12-14H,3-7H2,1-2H3,(H,11,15).
What are the key properties of N-(2,3-dihydroxypropyl)-2-(ethylsulfonylamino)-4-methylsulfanylbutanamide?
N-(2,3-dihydroxypropyl)-2-(ethylsulfonylamino)-4-methylsulfanylbutanamide has a molecular weight of 314.43 g/mol, XLogP of -1.48, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydroxypropyl)-2-(ethylsulfonylamino)-4-methylsulfanylbutanamide is sourced from PubChem (CID 66178120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).