N-(3-amino-3-hydroxyiminopropyl)-N-ethyl-2-methylsulfonylpropanamide

C9H19N3O4S — CID 104521764

IUPACN-(3-amino-3-hydroxyiminopropyl)-N-ethyl-2-methylsulfonylpropanamide
SMILESCCN(CCC(N)=NO)C(=O)C(C)S(C)(=O)=O
InChIInChI=1S/C9H19N3O4S/c1-4-12(6-5-8(10)11-14)9(13)7(2)17(3,15)16/h7,14H,4-6H2,1-3H3,(H2,10,11)
InChIKeyBWEIXTQRDJTEQE-UHFFFAOYSA-N
MW265.33 g/mol
LogP-0.60
Rot. Bonds6

About N-(3-amino-3-hydroxyiminopropyl)-N-ethyl-2-methylsulfonylpropanamide

N-(3-amino-3-hydroxyiminopropyl)-N-ethyl-2-methylsulfonylpropanamide (PubChem CID 104521764) has the molecular formula C9H19N3O4S and a molecular weight of 265.33 g/mol. Its IUPAC name is N-(3-amino-3-hydroxyiminopropyl)-N-ethyl-2-methylsulfonylpropanamide.

Molecular Properties

Compound NameN-(3-amino-3-hydroxyiminopropyl)-N-ethyl-2-methylsulfonylpropanamide
PubChem CID104521764
Molecular FormulaC9H19N3O4S
Molecular Weight265.33 g/mol
Exact Mass265.11
IUPAC NameN-(3-amino-3-hydroxyiminopropyl)-N-ethyl-2-methylsulfonylpropanamide
SMILESCCN(CCC(N)=NO)C(=O)C(C)S(C)(=O)=O
InChIInChI=1S/C9H19N3O4S/c1-4-12(6-5-8(10)11-14)9(13)7(2)17(3,15)16/h7,14H,4-6H2,1-3H3,(H2,10,11)
InChIKeyBWEIXTQRDJTEQE-UHFFFAOYSA-N
XLogP-0.60
TPSA113.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 5-0.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(3-amino-3-sulfanylidenepropyl)-N-ethyl-2-methylsulfonylpropanamide
CID 104519364
N-(3-amino-3-hydroxyiminopropyl)-N-ethyl-2,3-dimethylbutanamide
CID 77015678
N-(3-amino-3-hydroxyiminopropyl)-N-ethyl-2-methylsulfonylacetamide
CID 77015086
N-(2-amino-2-sulfanylideneethyl)-N-ethyl-2-methylsulfonylpropanamide
CID 104519374
N-(3-amino-3-hydroxyiminopropyl)-N-ethyl-3,3,3-trifluoro-2-(trifluoromethyl)propanamide
CID 103310813
N-(3-amino-3-hydroxyiminopropyl)-N-ethyl-3-methylpentanamide
CID 104982299
1-(3-amino-3-hydroxyiminopropyl)-1,3-diethyl-3-methylurea
CID 79162393
N-(3-amino-3-hydroxyiminopropyl)-N-ethyl-2-methoxy-2-phenylacetamide
CID 76935003
N-(3-amino-3-hydroxyiminopropyl)-N-(2-methylpropyl)-2-methylsulfonylacetamide
CID 77015110
N'-hydroxy-3-[2-methylpropyl(methylsulfonyl)amino]propanimidamide
CID 76917335
3-[ethyl(2-ethylsulfonylethyl)amino]-N'-hydroxypropanimidamide
CID 76910513
N-(3-amino-3-hydroxyiminopropyl)-2,3-dimethyl-N-(2-methylpropyl)butanamide
CID 77015683

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-3-hydroxyiminopropyl)-N-ethyl-2-methylsulfonylpropanamide?
The IUPAC name of N-(3-amino-3-hydroxyiminopropyl)-N-ethyl-2-methylsulfonylpropanamide (CID 104521764) is N-(3-amino-3-hydroxyiminopropyl)-N-ethyl-2-methylsulfonylpropanamide.
What is the SMILES notation for N-(3-amino-3-hydroxyiminopropyl)-N-ethyl-2-methylsulfonylpropanamide?
The canonical SMILES for N-(3-amino-3-hydroxyiminopropyl)-N-ethyl-2-methylsulfonylpropanamide is CCN(CCC(N)=NO)C(=O)C(C)S(C)(=O)=O.
What is the InChIKey of N-(3-amino-3-hydroxyiminopropyl)-N-ethyl-2-methylsulfonylpropanamide?
The InChIKey is BWEIXTQRDJTEQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N3O4S/c1-4-12(6-5-8(10)11-14)9(13)7(2)17(3,15)16/h7,14H,4-6H2,1-3H3,(H2,10,11).
What are the key properties of N-(3-amino-3-hydroxyiminopropyl)-N-ethyl-2-methylsulfonylpropanamide?
N-(3-amino-3-hydroxyiminopropyl)-N-ethyl-2-methylsulfonylpropanamide has a molecular weight of 265.33 g/mol, XLogP of -0.60, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-3-hydroxyiminopropyl)-N-ethyl-2-methylsulfonylpropanamide is sourced from PubChem (CID 104521764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).