N'-hydroxy-3-[(4-methylphenyl)sulfonyl-propan-2-ylamino]propanimidamide

C13H21N3O3S — CID 76911536

IUPACN'-hydroxy-3-[(4-methylphenyl)sulfonyl-propan-2-ylamino]propanimidamide
SMILESCc1ccc(S(=O)(=O)N(CCC(N)=NO)C(C)C)cc1
InChIInChI=1S/C13H21N3O3S/c1-10(2)16(9-8-13(14)15-17)20(18,19)12-6-4-11(3)5-7-12/h4-7,10,17H,8-9H2,1-3H3,(H2,14,15)
InChIKeyHIDYGYPMNQRFBC-UHFFFAOYSA-N
MW299.40 g/mol
LogP1.53
Rot. Bonds6

About N'-hydroxy-3-[(4-methylphenyl)sulfonyl-propan-2-ylamino]propanimidamide

N'-hydroxy-3-[(4-methylphenyl)sulfonyl-propan-2-ylamino]propanimidamide (PubChem CID 76911536) has the molecular formula C13H21N3O3S and a molecular weight of 299.40 g/mol. Its IUPAC name is N'-hydroxy-3-[(4-methylphenyl)sulfonyl-propan-2-ylamino]propanimidamide.

Molecular Properties

Compound NameN'-hydroxy-3-[(4-methylphenyl)sulfonyl-propan-2-ylamino]propanimidamide
PubChem CID76911536
Molecular FormulaC13H21N3O3S
Molecular Weight299.40 g/mol
Exact Mass299.13
IUPAC NameN'-hydroxy-3-[(4-methylphenyl)sulfonyl-propan-2-ylamino]propanimidamide
SMILESCc1ccc(S(=O)(=O)N(CCC(N)=NO)C(C)C)cc1
InChIInChI=1S/C13H21N3O3S/c1-10(2)16(9-8-13(14)15-17)20(18,19)12-6-4-11(3)5-7-12/h4-7,10,17H,8-9H2,1-3H3,(H2,14,15)
InChIKeyHIDYGYPMNQRFBC-UHFFFAOYSA-N
XLogP1.53
TPSA95.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 51.53
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

3-[(2,4-dimethylphenyl)sulfonyl-propan-2-ylamino]-N'-hydroxypropanimidamide
CID 76911591
N'-hydroxy-3-[(2-methylphenyl)sulfonyl-propan-2-ylamino]propanimidamide
CID 77077386
N'-hydroxy-3-[propan-2-yl(pyridin-3-ylsulfonyl)amino]propanimidamide
CID 54996530
N-(3-hydroxypropyl)-4-methyl-N-propan-2-ylbenzenesulfonamide
CID 54916389
3-[(5-fluoro-2-methylphenyl)sulfonyl-propan-2-ylamino]-N'-hydroxypropanimidamide
CID 76911520
N'-hydroxy-2-[(4-methoxyphenyl)sulfonyl-propan-2-ylamino]ethanimidamide
CID 77044628
3-[(5-bromothiophen-2-yl)sulfonyl-propan-2-ylamino]-N'-hydroxypropanimidamide
CID 54996481
3-[(2,5-difluorophenyl)sulfonyl-propan-2-ylamino]-N'-hydroxypropanimidamide
CID 76911538
N'-hydroxy-2-(4-methylphenyl)sulfonylethanimidamide
CID 2794668
N-butan-2-yl-N-(2-hydroxyethyl)-4-methylbenzenesulfonamide
CID 112517569
3-[butylsulfonyl(propan-2-yl)amino]-N'-hydroxypropanimidamide
CID 54996337
3-[propan-2-yl-(4-propan-2-ylphenyl)sulfonylamino]propanoic acid
CID 60830015

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-3-[(4-methylphenyl)sulfonyl-propan-2-ylamino]propanimidamide?
The IUPAC name of N'-hydroxy-3-[(4-methylphenyl)sulfonyl-propan-2-ylamino]propanimidamide (CID 76911536) is N'-hydroxy-3-[(4-methylphenyl)sulfonyl-propan-2-ylamino]propanimidamide.
What is the SMILES notation for N'-hydroxy-3-[(4-methylphenyl)sulfonyl-propan-2-ylamino]propanimidamide?
The canonical SMILES for N'-hydroxy-3-[(4-methylphenyl)sulfonyl-propan-2-ylamino]propanimidamide is Cc1ccc(S(=O)(=O)N(CCC(N)=NO)C(C)C)cc1.
What is the InChIKey of N'-hydroxy-3-[(4-methylphenyl)sulfonyl-propan-2-ylamino]propanimidamide?
The InChIKey is HIDYGYPMNQRFBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3S/c1-10(2)16(9-8-13(14)15-17)20(18,19)12-6-4-11(3)5-7-12/h4-7,10,17H,8-9H2,1-3H3,(H2,14,15).
What are the key properties of N'-hydroxy-3-[(4-methylphenyl)sulfonyl-propan-2-ylamino]propanimidamide?
N'-hydroxy-3-[(4-methylphenyl)sulfonyl-propan-2-ylamino]propanimidamide has a molecular weight of 299.40 g/mol, XLogP of 1.53, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-3-[(4-methylphenyl)sulfonyl-propan-2-ylamino]propanimidamide is sourced from PubChem (CID 76911536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).