N'-hydroxy-3-[2-methylsulfonylethyl(propan-2-yl)amino]propanimidamide

C9H21N3O3S — CID 76911364

IUPACN'-hydroxy-3-[2-methylsulfonylethyl(propan-2-yl)amino]propanimidamide
SMILESCC(C)N(CCC(N)=NO)CCS(C)(=O)=O
InChIInChI=1S/C9H21N3O3S/c1-8(2)12(5-4-9(10)11-13)6-7-16(3,14)15/h8,13H,4-7H2,1-3H3,(H2,10,11)
InChIKeyWIUYPSUTJXUNCE-UHFFFAOYSA-N
MW251.35 g/mol
LogP-0.12
Rot. Bonds7

About N'-hydroxy-3-[2-methylsulfonylethyl(propan-2-yl)amino]propanimidamide

N'-hydroxy-3-[2-methylsulfonylethyl(propan-2-yl)amino]propanimidamide (PubChem CID 76911364) has the molecular formula C9H21N3O3S and a molecular weight of 251.35 g/mol. Its IUPAC name is N'-hydroxy-3-[2-methylsulfonylethyl(propan-2-yl)amino]propanimidamide.

Molecular Properties

Compound NameN'-hydroxy-3-[2-methylsulfonylethyl(propan-2-yl)amino]propanimidamide
PubChem CID76911364
Molecular FormulaC9H21N3O3S
Molecular Weight251.35 g/mol
Exact Mass251.13
IUPAC NameN'-hydroxy-3-[2-methylsulfonylethyl(propan-2-yl)amino]propanimidamide
SMILESCC(C)N(CCC(N)=NO)CCS(C)(=O)=O
InChIInChI=1S/C9H21N3O3S/c1-8(2)12(5-4-9(10)11-13)6-7-16(3,14)15/h8,13H,4-7H2,1-3H3,(H2,10,11)
InChIKeyWIUYPSUTJXUNCE-UHFFFAOYSA-N
XLogP-0.12
TPSA95.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 5-0.12
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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Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-3-[2-methylsulfonylethyl(propan-2-yl)amino]propanimidamide?
The IUPAC name of N'-hydroxy-3-[2-methylsulfonylethyl(propan-2-yl)amino]propanimidamide (CID 76911364) is N'-hydroxy-3-[2-methylsulfonylethyl(propan-2-yl)amino]propanimidamide.
What is the SMILES notation for N'-hydroxy-3-[2-methylsulfonylethyl(propan-2-yl)amino]propanimidamide?
The canonical SMILES for N'-hydroxy-3-[2-methylsulfonylethyl(propan-2-yl)amino]propanimidamide is CC(C)N(CCC(N)=NO)CCS(C)(=O)=O.
What is the InChIKey of N'-hydroxy-3-[2-methylsulfonylethyl(propan-2-yl)amino]propanimidamide?
The InChIKey is WIUYPSUTJXUNCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21N3O3S/c1-8(2)12(5-4-9(10)11-13)6-7-16(3,14)15/h8,13H,4-7H2,1-3H3,(H2,10,11).
What are the key properties of N'-hydroxy-3-[2-methylsulfonylethyl(propan-2-yl)amino]propanimidamide?
N'-hydroxy-3-[2-methylsulfonylethyl(propan-2-yl)amino]propanimidamide has a molecular weight of 251.35 g/mol, XLogP of -0.12, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-3-[2-methylsulfonylethyl(propan-2-yl)amino]propanimidamide is sourced from PubChem (CID 76911364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).