N'-hydroxy-3-[N-(2-methylpropylsulfonyl)anilino]propanimidamide

C13H21N3O3S — CID 77045007

IUPACN'-hydroxy-3-[N-(2-methylpropylsulfonyl)anilino]propanimidamide
SMILESCC(C)CS(=O)(=O)N(CCC(N)=NO)c1ccccc1
InChIInChI=1S/C13H21N3O3S/c1-11(2)10-20(18,19)16(9-8-13(14)15-17)12-6-4-3-5-7-12/h3-7,11,17H,8-10H2,1-2H3,(H2,14,15)
InChIKeyYSGTZSAKPIQGKP-UHFFFAOYSA-N
MW299.40 g/mol
LogP1.62
Rot. Bonds7

About N'-hydroxy-3-[N-(2-methylpropylsulfonyl)anilino]propanimidamide

N'-hydroxy-3-[N-(2-methylpropylsulfonyl)anilino]propanimidamide (PubChem CID 77045007) has the molecular formula C13H21N3O3S and a molecular weight of 299.40 g/mol. Its IUPAC name is N'-hydroxy-3-[N-(2-methylpropylsulfonyl)anilino]propanimidamide.

Molecular Properties

Compound NameN'-hydroxy-3-[N-(2-methylpropylsulfonyl)anilino]propanimidamide
PubChem CID77045007
Molecular FormulaC13H21N3O3S
Molecular Weight299.40 g/mol
Exact Mass299.13
IUPAC NameN'-hydroxy-3-[N-(2-methylpropylsulfonyl)anilino]propanimidamide
SMILESCC(C)CS(=O)(=O)N(CCC(N)=NO)c1ccccc1
InChIInChI=1S/C13H21N3O3S/c1-11(2)10-20(18,19)16(9-8-13(14)15-17)12-6-4-3-5-7-12/h3-7,11,17H,8-10H2,1-2H3,(H2,14,15)
InChIKeyYSGTZSAKPIQGKP-UHFFFAOYSA-N
XLogP1.62
TPSA95.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 51.62
H-Bond Donors ≤ 52
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

N'-hydroxy-3-[N-(2-propan-2-ylsulfonylethyl)anilino]propanimidamide
CID 106725316
methyl N-[[(3Z)-3-amino-3-hydroxyiminopropyl]-phenylsulfamoyl]carbamate
CID 114465885
3-[ethyl(2-phenylpropylsulfonyl)amino]-N'-hydroxypropanimidamide
CID 80690726
N'-hydroxy-3-[3-phenylpropyl(propan-2-yl)amino]propanimidamide
CID 54998197
N,2-dimethyl-N-phenylpropane-1-sulfonamide
CID 54465644
N'-hydroxy-3-[(2-methylphenyl)sulfonyl-propan-2-ylamino]propanimidamide
CID 77077386
N'-hydroxy-3-[(4-methylphenyl)sulfonyl-propan-2-ylamino]propanimidamide
CID 76911536
N'-hydroxy-3-(N-(3-methylpyrazin-2-yl)anilino)propanimidamide
CID 83064180
N'-hydroxy-3-[N-(2-methoxyethyl)anilino]propanimidamide
CID 24710523
N-(3-amino-3-hydroxyiminopropyl)-2-methoxy-2-phenyl-N-propan-2-ylacetamide
CID 76935034
N'-hydroxy-3-[2-methylpropyl(2-phenoxyethyl)amino]propanimidamide
CID 76914449
N-(3-amino-3-hydroxyiminopropyl)-2,2-dimethyl-N-phenylbutanamide
CID 76953544

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-3-[N-(2-methylpropylsulfonyl)anilino]propanimidamide?
The IUPAC name of N'-hydroxy-3-[N-(2-methylpropylsulfonyl)anilino]propanimidamide (CID 77045007) is N'-hydroxy-3-[N-(2-methylpropylsulfonyl)anilino]propanimidamide.
What is the SMILES notation for N'-hydroxy-3-[N-(2-methylpropylsulfonyl)anilino]propanimidamide?
The canonical SMILES for N'-hydroxy-3-[N-(2-methylpropylsulfonyl)anilino]propanimidamide is CC(C)CS(=O)(=O)N(CCC(N)=NO)c1ccccc1.
What is the InChIKey of N'-hydroxy-3-[N-(2-methylpropylsulfonyl)anilino]propanimidamide?
The InChIKey is YSGTZSAKPIQGKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3S/c1-11(2)10-20(18,19)16(9-8-13(14)15-17)12-6-4-3-5-7-12/h3-7,11,17H,8-10H2,1-2H3,(H2,14,15).
What are the key properties of N'-hydroxy-3-[N-(2-methylpropylsulfonyl)anilino]propanimidamide?
N'-hydroxy-3-[N-(2-methylpropylsulfonyl)anilino]propanimidamide has a molecular weight of 299.40 g/mol, XLogP of 1.62, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-3-[N-(2-methylpropylsulfonyl)anilino]propanimidamide is sourced from PubChem (CID 77045007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).