N'-hydroxy-3-[(1-methylsulfonylpiperidin-4-yl)amino]propanimidamide

C9H20N4O3S — CID 77027354

IUPACN'-hydroxy-3-[(1-methylsulfonylpiperidin-4-yl)amino]propanimidamide
SMILESCS(=O)(=O)N1CCC(NCCC(N)=NO)CC1
InChIInChI=1S/C9H20N4O3S/c1-17(15,16)13-6-3-8(4-7-13)11-5-2-9(10)12-14/h8,11,14H,2-7H2,1H3,(H2,10,12)
InChIKeySKJWZUOFOCFUSL-UHFFFAOYSA-N
MW264.35 g/mol
LogP-0.86
Rot. Bonds5

About N'-hydroxy-3-[(1-methylsulfonylpiperidin-4-yl)amino]propanimidamide

N'-hydroxy-3-[(1-methylsulfonylpiperidin-4-yl)amino]propanimidamide (PubChem CID 77027354) has the molecular formula C9H20N4O3S and a molecular weight of 264.35 g/mol. Its IUPAC name is N'-hydroxy-3-[(1-methylsulfonylpiperidin-4-yl)amino]propanimidamide.

Molecular Properties

Compound NameN'-hydroxy-3-[(1-methylsulfonylpiperidin-4-yl)amino]propanimidamide
PubChem CID77027354
Molecular FormulaC9H20N4O3S
Molecular Weight264.35 g/mol
Exact Mass264.13
IUPAC NameN'-hydroxy-3-[(1-methylsulfonylpiperidin-4-yl)amino]propanimidamide
SMILESCS(=O)(=O)N1CCC(NCCC(N)=NO)CC1
InChIInChI=1S/C9H20N4O3S/c1-17(15,16)13-6-3-8(4-7-13)11-5-2-9(10)12-14/h8,11,14H,2-7H2,1H3,(H2,10,12)
InChIKeySKJWZUOFOCFUSL-UHFFFAOYSA-N
XLogP-0.86
TPSA108.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 5-0.86
H-Bond Donors ≤ 53
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-[(1-methylsulfonylpiperidin-4-yl)amino]propanimidamide?
The IUPAC name of N'-hydroxy-3-[(1-methylsulfonylpiperidin-4-yl)amino]propanimidamide (CID 77027354) is N'-hydroxy-3-[(1-methylsulfonylpiperidin-4-yl)amino]propanimidamide.
What is the SMILES notation for N'-hydroxy-3-[(1-methylsulfonylpiperidin-4-yl)amino]propanimidamide?
The canonical SMILES for N'-hydroxy-3-[(1-methylsulfonylpiperidin-4-yl)amino]propanimidamide is CS(=O)(=O)N1CCC(NCCC(N)=NO)CC1.
What is the InChIKey of N'-hydroxy-3-[(1-methylsulfonylpiperidin-4-yl)amino]propanimidamide?
The InChIKey is SKJWZUOFOCFUSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N4O3S/c1-17(15,16)13-6-3-8(4-7-13)11-5-2-9(10)12-14/h8,11,14H,2-7H2,1H3,(H2,10,12).
What are the key properties of N'-hydroxy-3-[(1-methylsulfonylpiperidin-4-yl)amino]propanimidamide?
N'-hydroxy-3-[(1-methylsulfonylpiperidin-4-yl)amino]propanimidamide has a molecular weight of 264.35 g/mol, XLogP of -0.86, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-3-[(1-methylsulfonylpiperidin-4-yl)amino]propanimidamide is sourced from PubChem (CID 77027354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).