N-cyano-2-(ethylsulfonylamino)-4-methylsulfanylbutanamide

C8H15N3O3S2 — CID 79194141

IUPACN-cyano-2-(ethylsulfonylamino)-4-methylsulfanylbutanamide
SMILESCCS(=O)(=O)NC(CCSC)C(=O)NC#N
InChIInChI=1S/C8H15N3O3S2/c1-3-16(13,14)11-7(4-5-15-2)8(12)10-6-9/h7,11H,3-5H2,1-2H3,(H,10,12)
InChIKeyJKDISPYXJKCBTI-UHFFFAOYSA-N
MW265.36 g/mol
LogP-0.36
Rot. Bonds7

About N-cyano-2-(ethylsulfonylamino)-4-methylsulfanylbutanamide

N-cyano-2-(ethylsulfonylamino)-4-methylsulfanylbutanamide (PubChem CID 79194141) has the molecular formula C8H15N3O3S2 and a molecular weight of 265.36 g/mol. Its IUPAC name is N-cyano-2-(ethylsulfonylamino)-4-methylsulfanylbutanamide.

Molecular Properties

Compound NameN-cyano-2-(ethylsulfonylamino)-4-methylsulfanylbutanamide
PubChem CID79194141
Molecular FormulaC8H15N3O3S2
Molecular Weight265.36 g/mol
Exact Mass265.06
IUPAC NameN-cyano-2-(ethylsulfonylamino)-4-methylsulfanylbutanamide
SMILESCCS(=O)(=O)NC(CCSC)C(=O)NC#N
InChIInChI=1S/C8H15N3O3S2/c1-3-16(13,14)11-7(4-5-15-2)8(12)10-6-9/h7,11H,3-5H2,1-2H3,(H,10,12)
InChIKeyJKDISPYXJKCBTI-UHFFFAOYSA-N
XLogP-0.36
TPSA99.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 5-0.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Related Compounds

2-(ethylsulfonylamino)-4-methylsulfanylbutanoic acid
CID 4961765
N-(2,3-dihydroxypropyl)-2-(ethylsulfonylamino)-4-methylsulfanylbutanamide
CID 66178120
(2S)-2-(ethylsulfonylamino)-N-(4-methylcyclohexyl)-4-methylsulfanylbutanamide
CID 92845467
2-(ethylsulfonylamino)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-4-methylsulfanylbutanamide
CID 103867126
(2S)-2-amino-N-cyano-4-methylsulfanylbutanamide
CID 79193616
2-(ethylsulfonylamino)-N-(4-hydroxy-2,2-dimethylbutyl)-4-methylsulfanylbutanamide
CID 103825245
N-[1-(azepan-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]ethanesulfonamide
CID 60717358
2-(ethylsulfonylamino)-N-(1H-imidazol-2-yl)-4-methylsulfanylbutanamide
CID 55213744
N-cyano-2-methyl-3-methylsulfanylpropanamide
CID 130485966
(2R)-2-(ethylsulfonylamino)-N-(5-fluoro-2-methylphenyl)-4-methylsulfanylbutanamide
CID 31759124
(2S)-2-(ethylsulfonylamino)-N-[(3-fluorophenyl)methyl]-4-methylsulfanylbutanamide
CID 94825011
N-[4-methylsulfanyl-1-oxo-1-(3-oxopiperazin-1-yl)butan-2-yl]ethanesulfonamide
CID 62849678

Frequently Asked Questions

What is the IUPAC name of N-cyano-2-(ethylsulfonylamino)-4-methylsulfanylbutanamide?
The IUPAC name of N-cyano-2-(ethylsulfonylamino)-4-methylsulfanylbutanamide (CID 79194141) is N-cyano-2-(ethylsulfonylamino)-4-methylsulfanylbutanamide.
What is the SMILES notation for N-cyano-2-(ethylsulfonylamino)-4-methylsulfanylbutanamide?
The canonical SMILES for N-cyano-2-(ethylsulfonylamino)-4-methylsulfanylbutanamide is CCS(=O)(=O)NC(CCSC)C(=O)NC#N.
What is the InChIKey of N-cyano-2-(ethylsulfonylamino)-4-methylsulfanylbutanamide?
The InChIKey is JKDISPYXJKCBTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N3O3S2/c1-3-16(13,14)11-7(4-5-15-2)8(12)10-6-9/h7,11H,3-5H2,1-2H3,(H,10,12).
What are the key properties of N-cyano-2-(ethylsulfonylamino)-4-methylsulfanylbutanamide?
N-cyano-2-(ethylsulfonylamino)-4-methylsulfanylbutanamide has a molecular weight of 265.36 g/mol, XLogP of -0.36, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyano-2-(ethylsulfonylamino)-4-methylsulfanylbutanamide is sourced from PubChem (CID 79194141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).