N'-hydroxy-2-methyl-2-(2-phenylpropylsulfonylamino)propanimidamide

C13H21N3O3S — CID 80686938

IUPACN'-hydroxy-2-methyl-2-(2-phenylpropylsulfonylamino)propanimidamide
SMILESCC(CS(=O)(=O)NC(C)(C)/C(N)=N/O)c1ccccc1
InChIInChI=1S/C13H21N3O3S/c1-10(11-7-5-4-6-8-11)9-20(18,19)16-13(2,3)12(14)15-17/h4-8,10,16-17H,9H2,1-3H3,(H2,14,15)
InChIKeyZWXOTQFCHBSDAY-UHFFFAOYSA-N
MW299.40 g/mol
LogP1.23
Rot. Bonds6

About N'-hydroxy-2-methyl-2-(2-phenylpropylsulfonylamino)propanimidamide

N'-hydroxy-2-methyl-2-(2-phenylpropylsulfonylamino)propanimidamide (PubChem CID 80686938) has the molecular formula C13H21N3O3S and a molecular weight of 299.40 g/mol. Its IUPAC name is N'-hydroxy-2-methyl-2-(2-phenylpropylsulfonylamino)propanimidamide.

Molecular Properties

Compound NameN'-hydroxy-2-methyl-2-(2-phenylpropylsulfonylamino)propanimidamide
PubChem CID80686938
Molecular FormulaC13H21N3O3S
Molecular Weight299.40 g/mol
Exact Mass299.13
IUPAC NameN'-hydroxy-2-methyl-2-(2-phenylpropylsulfonylamino)propanimidamide
SMILESCC(CS(=O)(=O)NC(C)(C)/C(N)=N/O)c1ccccc1
InChIInChI=1S/C13H21N3O3S/c1-10(11-7-5-4-6-8-11)9-20(18,19)16-13(2,3)12(14)15-17/h4-8,10,16-17H,9H2,1-3H3,(H2,14,15)
InChIKeyZWXOTQFCHBSDAY-UHFFFAOYSA-N
XLogP1.23
TPSA104.78 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

2-methyl-2-(2-phenylpropylsulfonylamino)propanoic acid
CID 80686315
N-(1-hydroxy-2-methylpropan-2-yl)-2-phenylpropane-1-sulfonamide
CID 80686473
N-(1-amino-2-methylbutan-2-yl)-2-phenylpropane-1-sulfonamide
CID 80686091
2-methyl-2-(2-phenylpropylsulfonylamino)butanimidamide
CID 80688313
N-(2-amino-2-methylpropyl)-2-phenylpropane-1-sulfonamide
CID 113282766
2-[(2R)-2-phenylpropyl]sulfonylpropan-2-amine
CID 68807261
N-(2-oxopropyl)-2-phenylpropane-1-sulfonamide
CID 80686698
N-(1,3-dihydroxypropan-2-yl)-2-phenylpropane-1-sulfonamide
CID 80686550
(2S)-4-amino-4-oxo-2-(2-phenylpropylsulfonylamino)butanoic acid
CID 80690279
N-(3-cyanopentan-3-yl)-2-phenylpropane-1-sulfonamide
CID 80686247
N-(2-bromo-4,4-dimethylpentyl)-2-phenylpropane-1-sulfonamide
CID 107158108
2-phenylpropane-1-sulfonic acid
CID 18989058

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-2-methyl-2-(2-phenylpropylsulfonylamino)propanimidamide?
The IUPAC name of N'-hydroxy-2-methyl-2-(2-phenylpropylsulfonylamino)propanimidamide (CID 80686938) is N'-hydroxy-2-methyl-2-(2-phenylpropylsulfonylamino)propanimidamide.
What is the SMILES notation for N'-hydroxy-2-methyl-2-(2-phenylpropylsulfonylamino)propanimidamide?
The canonical SMILES for N'-hydroxy-2-methyl-2-(2-phenylpropylsulfonylamino)propanimidamide is CC(CS(=O)(=O)NC(C)(C)/C(N)=N/O)c1ccccc1.
What is the InChIKey of N'-hydroxy-2-methyl-2-(2-phenylpropylsulfonylamino)propanimidamide?
The InChIKey is ZWXOTQFCHBSDAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3S/c1-10(11-7-5-4-6-8-11)9-20(18,19)16-13(2,3)12(14)15-17/h4-8,10,16-17H,9H2,1-3H3,(H2,14,15).
What are the key properties of N'-hydroxy-2-methyl-2-(2-phenylpropylsulfonylamino)propanimidamide?
N'-hydroxy-2-methyl-2-(2-phenylpropylsulfonylamino)propanimidamide has a molecular weight of 299.40 g/mol, XLogP of 1.23, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-2-methyl-2-(2-phenylpropylsulfonylamino)propanimidamide is sourced from PubChem (CID 80686938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).