N-(4-amino-4-hydroxyiminobutan-2-yl)-N-methyl-2-methylsulfonylacetamide

C8H17N3O4S — CID 77015069

IUPACN-(4-amino-4-hydroxyiminobutan-2-yl)-N-methyl-2-methylsulfonylacetamide
SMILESCC(CC(N)=NO)N(C)C(=O)CS(C)(=O)=O
InChIInChI=1S/C8H17N3O4S/c1-6(4-7(9)10-13)11(2)8(12)5-16(3,14)15/h6,13H,4-5H2,1-3H3,(H2,9,10)
InChIKeyPULQQRUKFJXNEA-UHFFFAOYSA-N
MW251.31 g/mol
LogP-0.99
Rot. Bonds5

About N-(4-amino-4-hydroxyiminobutan-2-yl)-N-methyl-2-methylsulfonylacetamide

N-(4-amino-4-hydroxyiminobutan-2-yl)-N-methyl-2-methylsulfonylacetamide (PubChem CID 77015069) has the molecular formula C8H17N3O4S and a molecular weight of 251.31 g/mol. Its IUPAC name is N-(4-amino-4-hydroxyiminobutan-2-yl)-N-methyl-2-methylsulfonylacetamide.

Molecular Properties

Compound NameN-(4-amino-4-hydroxyiminobutan-2-yl)-N-methyl-2-methylsulfonylacetamide
PubChem CID77015069
Molecular FormulaC8H17N3O4S
Molecular Weight251.31 g/mol
Exact Mass251.09
IUPAC NameN-(4-amino-4-hydroxyiminobutan-2-yl)-N-methyl-2-methylsulfonylacetamide
SMILESCC(CC(N)=NO)N(C)C(=O)CS(C)(=O)=O
InChIInChI=1S/C8H17N3O4S/c1-6(4-7(9)10-13)11(2)8(12)5-16(3,14)15/h6,13H,4-5H2,1-3H3,(H2,9,10)
InChIKeyPULQQRUKFJXNEA-UHFFFAOYSA-N
XLogP-0.99
TPSA113.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 5-0.99
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-(1-amino-1-hydroxyiminopropan-2-yl)-N-methyl-2-methylsulfonylacetamide
CID 77015123
N-(4-amino-4-hydroxyiminobutan-2-yl)-2-cyclopropyl-N-methylacetamide
CID 76987659
N-(4-amino-4-hydroxyiminobutan-2-yl)-N,2-dimethylpropanamide
CID 76987705
N-(1-cyanopropan-2-yl)-N-methyl-2-methylsulfonylacetamide
CID 63297028
N-(4-amino-4-hydroxyiminobutan-2-yl)-3-methoxy-N,3-dimethylbutanamide
CID 103022109
1-(4-amino-4-hydroxyiminobutan-2-yl)-1-methyl-3-propan-2-ylurea
CID 76987840
N-(4-amino-4-hydroxyiminobutan-2-yl)-3-cyclopentyl-N-methylpropanamide
CID 76987836
N-(4-amino-4-hydroxyiminobutan-2-yl)-N-methyl-2-(2,2,2-trifluoroethoxy)acetamide
CID 103211595
N-(3-amino-3-hydroxyiminopropyl)-N-ethyl-2-methylsulfonylacetamide
CID 77015086
N-(3-amino-3-hydroxyiminopropyl)-N-(2-methylpropyl)-2-methylsulfonylacetamide
CID 77015110
3-[difluoromethylsulfonyl(methyl)amino]-N'-hydroxybutanimidamide
CID 76987880
N'-hydroxy-3-[methyl(methylsulfamoyl)amino]butanimidamide
CID 104978448

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-4-hydroxyiminobutan-2-yl)-N-methyl-2-methylsulfonylacetamide?
The IUPAC name of N-(4-amino-4-hydroxyiminobutan-2-yl)-N-methyl-2-methylsulfonylacetamide (CID 77015069) is N-(4-amino-4-hydroxyiminobutan-2-yl)-N-methyl-2-methylsulfonylacetamide.
What is the SMILES notation for N-(4-amino-4-hydroxyiminobutan-2-yl)-N-methyl-2-methylsulfonylacetamide?
The canonical SMILES for N-(4-amino-4-hydroxyiminobutan-2-yl)-N-methyl-2-methylsulfonylacetamide is CC(CC(N)=NO)N(C)C(=O)CS(C)(=O)=O.
What is the InChIKey of N-(4-amino-4-hydroxyiminobutan-2-yl)-N-methyl-2-methylsulfonylacetamide?
The InChIKey is PULQQRUKFJXNEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N3O4S/c1-6(4-7(9)10-13)11(2)8(12)5-16(3,14)15/h6,13H,4-5H2,1-3H3,(H2,9,10).
What are the key properties of N-(4-amino-4-hydroxyiminobutan-2-yl)-N-methyl-2-methylsulfonylacetamide?
N-(4-amino-4-hydroxyiminobutan-2-yl)-N-methyl-2-methylsulfonylacetamide has a molecular weight of 251.31 g/mol, XLogP of -0.99, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-4-hydroxyiminobutan-2-yl)-N-methyl-2-methylsulfonylacetamide is sourced from PubChem (CID 77015069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).