N'-hydroxy-3-[(4-methylsulfonylphenyl)methylamino]propanimidamide

C11H17N3O3S — CID 77032046

IUPACN'-hydroxy-3-[(4-methylsulfonylphenyl)methylamino]propanimidamide
SMILESCS(=O)(=O)c1ccc(CNCCC(N)=NO)cc1
InChIInChI=1S/C11H17N3O3S/c1-18(16,17)10-4-2-9(3-5-10)8-13-7-6-11(12)14-15/h2-5,13,15H,6-8H2,1H3,(H2,12,14)
InChIKeyRGSGBBRIEKNQBK-UHFFFAOYSA-N
MW271.34 g/mol
LogP0.32
Rot. Bonds6

About N'-hydroxy-3-[(4-methylsulfonylphenyl)methylamino]propanimidamide

N'-hydroxy-3-[(4-methylsulfonylphenyl)methylamino]propanimidamide (PubChem CID 77032046) has the molecular formula C11H17N3O3S and a molecular weight of 271.34 g/mol. Its IUPAC name is N'-hydroxy-3-[(4-methylsulfonylphenyl)methylamino]propanimidamide.

Molecular Properties

Compound NameN'-hydroxy-3-[(4-methylsulfonylphenyl)methylamino]propanimidamide
PubChem CID77032046
Molecular FormulaC11H17N3O3S
Molecular Weight271.34 g/mol
Exact Mass271.10
IUPAC NameN'-hydroxy-3-[(4-methylsulfonylphenyl)methylamino]propanimidamide
SMILESCS(=O)(=O)c1ccc(CNCCC(N)=NO)cc1
InChIInChI=1S/C11H17N3O3S/c1-18(16,17)10-4-2-9(3-5-10)8-13-7-6-11(12)14-15/h2-5,13,15H,6-8H2,1H3,(H2,12,14)
InChIKeyRGSGBBRIEKNQBK-UHFFFAOYSA-N
XLogP0.32
TPSA104.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 50.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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,N'-bis[3-[(4-methylsulfonylphenyl)methylamino]propyl]heptane-1,7-diamine;tetrahydrochloride
CID 14791342
3-[(3-fluorophenyl)methylamino]-N'-hydroxypropanimidamide
CID 77029790
N-[(4-methylsulfonylphenyl)methyl]formamide
CID 64992052
2-[2-(4-methylsulfonylphenyl)ethylamino]acetamide
CID 115260140
N-[(4-methylsulfonylphenyl)methyl]-2-phenylsulfanylethanamine
CID 112732606
N-[1-(4-methylsulfonylphenyl)propan-2-ylidene]hydroxylamine
CID 175084201
4-(4-methylsulfonylphenyl)butanamide
CID 66848825
2-ethyl-2-[[(4-methylsulfonylphenyl)methylamino]methyl]butan-1-ol
CID 81419238
3-amino-3-methyl-N-[(4-methylsulfonylphenyl)methyl]butanamide
CID 64679667
1-(diaminomethylidene)-2-[(4-methylsulfonylphenyl)methyl]guanidine
CID 83035929
N-[(3,4-dichlorophenyl)methyl]-1-(4-methylsulfonylphenyl)methanamine
CID 48563474
2-(4-methylsulfonylphenyl)ethanethioamide
CID 83969581

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-3-[(4-methylsulfonylphenyl)methylamino]propanimidamide?
The IUPAC name of N'-hydroxy-3-[(4-methylsulfonylphenyl)methylamino]propanimidamide (CID 77032046) is N'-hydroxy-3-[(4-methylsulfonylphenyl)methylamino]propanimidamide.
What is the SMILES notation for N'-hydroxy-3-[(4-methylsulfonylphenyl)methylamino]propanimidamide?
The canonical SMILES for N'-hydroxy-3-[(4-methylsulfonylphenyl)methylamino]propanimidamide is CS(=O)(=O)c1ccc(CNCCC(N)=NO)cc1.
What is the InChIKey of N'-hydroxy-3-[(4-methylsulfonylphenyl)methylamino]propanimidamide?
The InChIKey is RGSGBBRIEKNQBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O3S/c1-18(16,17)10-4-2-9(3-5-10)8-13-7-6-11(12)14-15/h2-5,13,15H,6-8H2,1H3,(H2,12,14).
What are the key properties of N'-hydroxy-3-[(4-methylsulfonylphenyl)methylamino]propanimidamide?
N'-hydroxy-3-[(4-methylsulfonylphenyl)methylamino]propanimidamide has a molecular weight of 271.34 g/mol, XLogP of 0.32, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-3-[(4-methylsulfonylphenyl)methylamino]propanimidamide is sourced from PubChem (CID 77032046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).