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

C8H17N3O4S — CID 77015086

IUPACN-(3-amino-3-hydroxyiminopropyl)-N-ethyl-2-methylsulfonylacetamide
SMILESCCN(CCC(N)=NO)C(=O)CS(C)(=O)=O
InChIInChI=1S/C8H17N3O4S/c1-3-11(5-4-7(9)10-13)8(12)6-16(2,14)15/h13H,3-6H2,1-2H3,(H2,9,10)
InChIKeyXPZSRQSCMIRUEE-UHFFFAOYSA-N
MW251.31 g/mol
LogP-0.98
Rot. Bonds6

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

N-(3-amino-3-hydroxyiminopropyl)-N-ethyl-2-methylsulfonylacetamide (PubChem CID 77015086) has the molecular formula C8H17N3O4S and a molecular weight of 251.31 g/mol. Its IUPAC name is N-(3-amino-3-hydroxyiminopropyl)-N-ethyl-2-methylsulfonylacetamide.

Molecular Properties

Compound NameN-(3-amino-3-hydroxyiminopropyl)-N-ethyl-2-methylsulfonylacetamide
PubChem CID77015086
Molecular FormulaC8H17N3O4S
Molecular Weight251.31 g/mol
Exact Mass251.09
IUPAC NameN-(3-amino-3-hydroxyiminopropyl)-N-ethyl-2-methylsulfonylacetamide
SMILESCCN(CCC(N)=NO)C(=O)CS(C)(=O)=O
InChIInChI=1S/C8H17N3O4S/c1-3-11(5-4-7(9)10-13)8(12)6-16(2,14)15/h13H,3-6H2,1-2H3,(H2,9,10)
InChIKeyXPZSRQSCMIRUEE-UHFFFAOYSA-N
XLogP-0.98
TPSA113.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 5-0.98
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-hydroxyiminopropyl)-N-(2-methylpropyl)-2-methylsulfonylacetamide
CID 77015110
N-(3-amino-3-hydroxyiminopropyl)-N-ethyl-2-methylsulfonylpropanamide
CID 104521764
N-(3-amino-3-hydroxyiminopropyl)-N-ethyl-3-methylpentanamide
CID 104982299
N-(3-amino-3-hydroxyiminopropyl)-3-ethoxy-N-ethylpropanamide
CID 76946924
N-[(3Z)-3-amino-3-hydroxyiminopropyl]-N-ethyloctanamide
CID 54992414
N-(3-amino-3-hydroxyiminopropyl)-2-cyclopropyl-N-ethylacetamide
CID 76910488
N-(3-amino-3-hydroxyimino-2-methylpropyl)-N-ethyl-2-methylsulfonylacetamide
CID 77015078
1-(3-amino-3-hydroxyiminopropyl)-1,3-diethyl-3-methylurea
CID 79162393
N-(3-amino-3-hydroxyiminopropyl)-N-ethyl-2,3-dimethylbutanamide
CID 77015678
N-[(3Z)-3-amino-3-hydroxyiminopropyl]-N-ethyl-2-(2-methylphenyl)acetamide
CID 54992509
N-(4-amino-4-hydroxyiminobutan-2-yl)-N-methyl-2-methylsulfonylacetamide
CID 77015069
N-(3-amino-3-hydroxyiminopropyl)-N-ethyl-3,3,3-trifluoro-2-(trifluoromethyl)propanamide
CID 103310813

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-3-hydroxyiminopropyl)-N-ethyl-2-methylsulfonylacetamide?
The IUPAC name of N-(3-amino-3-hydroxyiminopropyl)-N-ethyl-2-methylsulfonylacetamide (CID 77015086) is N-(3-amino-3-hydroxyiminopropyl)-N-ethyl-2-methylsulfonylacetamide.
What is the SMILES notation for N-(3-amino-3-hydroxyiminopropyl)-N-ethyl-2-methylsulfonylacetamide?
The canonical SMILES for N-(3-amino-3-hydroxyiminopropyl)-N-ethyl-2-methylsulfonylacetamide is CCN(CCC(N)=NO)C(=O)CS(C)(=O)=O.
What is the InChIKey of N-(3-amino-3-hydroxyiminopropyl)-N-ethyl-2-methylsulfonylacetamide?
The InChIKey is XPZSRQSCMIRUEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N3O4S/c1-3-11(5-4-7(9)10-13)8(12)6-16(2,14)15/h13H,3-6H2,1-2H3,(H2,9,10).
What are the key properties of N-(3-amino-3-hydroxyiminopropyl)-N-ethyl-2-methylsulfonylacetamide?
N-(3-amino-3-hydroxyiminopropyl)-N-ethyl-2-methylsulfonylacetamide has a molecular weight of 251.31 g/mol, XLogP of -0.98, 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-methylsulfonylacetamide is sourced from PubChem (CID 77015086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).