2-(N-hydroxy-C-methylsulfonylcarbonimidoyl)-N,3,3-trimethylbutanamide

C9H18N2O4S — CID 152749693

IUPAC2-(N-hydroxy-C-methylsulfonylcarbonimidoyl)-N,3,3-trimethylbutanamide
SMILESCNC(=O)C(C(=NO)S(C)(=O)=O)C(C)(C)C
InChIInChI=1S/C9H18N2O4S/c1-9(2,3)6(7(12)10-4)8(11-13)16(5,14)15/h6,13H,1-5H3,(H,10,12)
InChIKeyCFKSOJCUYPOBQJ-UHFFFAOYSA-N
MW250.32 g/mol
LogP0.23
Rot. Bonds2

About 2-(N-hydroxy-C-methylsulfonylcarbonimidoyl)-N,3,3-trimethylbutanamide

2-(N-hydroxy-C-methylsulfonylcarbonimidoyl)-N,3,3-trimethylbutanamide (PubChem CID 152749693) has the molecular formula C9H18N2O4S and a molecular weight of 250.32 g/mol. Its IUPAC name is 2-(N-hydroxy-C-methylsulfonylcarbonimidoyl)-N,3,3-trimethylbutanamide.

Molecular Properties

Compound Name2-(N-hydroxy-C-methylsulfonylcarbonimidoyl)-N,3,3-trimethylbutanamide
PubChem CID152749693
Molecular FormulaC9H18N2O4S
Molecular Weight250.32 g/mol
Exact Mass250.10
IUPAC Name2-(N-hydroxy-C-methylsulfonylcarbonimidoyl)-N,3,3-trimethylbutanamide
SMILESCNC(=O)C(C(=NO)S(C)(=O)=O)C(C)(C)C
InChIInChI=1S/C9H18N2O4S/c1-9(2,3)6(7(12)10-4)8(11-13)16(5,14)15/h6,13H,1-5H3,(H,10,12)
InChIKeyCFKSOJCUYPOBQJ-UHFFFAOYSA-N
XLogP0.23
TPSA95.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 50.23
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

(1Z)-3-(difluoromethyl)-N-hydroxy-2,2-dimethyl-4-(methylamino)-4-oxobutanimidoyl fluoride
CID 22769396
N-methyl-2-methylsulfonylpropanamide
CID 54261132
[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]azanium chloride
CID 10654979
2-amino-N,3,3-trimethylbutanamide;hydrochloride
CID 22129480
2-acetyl-N,3,3,4-tetramethylpent-4-enamide
CID 11816443
2-[(1-amino-1-hydroxyiminopropan-2-yl)amino]-N-methylpropanamide
CID 77031758
4,4-dimethyl-3-(methylcarbamoyl)pentanoic acid
CID 147876224
3-methyl-2-[(2-methylpropan-2-yl)oxy]-N-methylsulfonylbutanamide
CID 59170374
4,4-dimethyl-3-(methylsulfonyloxymethyl)pentanoic acid
CID 166747011
2,3-dihydroxy-N,N'-dimethylbutanediamide
CID 5168238
methanesulfonic acid;stibane
CID 173129060
3-methyl-N-(2-methyl-2-methylsulfonylpropyl)-2-sulfanylbutanamide
CID 107032215

Frequently Asked Questions

What is the IUPAC name of 2-(N-hydroxy-C-methylsulfonylcarbonimidoyl)-N,3,3-trimethylbutanamide?
The IUPAC name of 2-(N-hydroxy-C-methylsulfonylcarbonimidoyl)-N,3,3-trimethylbutanamide (CID 152749693) is 2-(N-hydroxy-C-methylsulfonylcarbonimidoyl)-N,3,3-trimethylbutanamide.
What is the SMILES notation for 2-(N-hydroxy-C-methylsulfonylcarbonimidoyl)-N,3,3-trimethylbutanamide?
The canonical SMILES for 2-(N-hydroxy-C-methylsulfonylcarbonimidoyl)-N,3,3-trimethylbutanamide is CNC(=O)C(C(=NO)S(C)(=O)=O)C(C)(C)C.
What is the InChIKey of 2-(N-hydroxy-C-methylsulfonylcarbonimidoyl)-N,3,3-trimethylbutanamide?
The InChIKey is CFKSOJCUYPOBQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O4S/c1-9(2,3)6(7(12)10-4)8(11-13)16(5,14)15/h6,13H,1-5H3,(H,10,12).
What are the key properties of 2-(N-hydroxy-C-methylsulfonylcarbonimidoyl)-N,3,3-trimethylbutanamide?
2-(N-hydroxy-C-methylsulfonylcarbonimidoyl)-N,3,3-trimethylbutanamide has a molecular weight of 250.32 g/mol, XLogP of 0.23, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-hydroxy-C-methylsulfonylcarbonimidoyl)-N,3,3-trimethylbutanamide is sourced from PubChem (CID 152749693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).