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

C13H21N3O3S — CID 77077386

IUPACN'-hydroxy-3-[(2-methylphenyl)sulfonyl-propan-2-ylamino]propanimidamide
SMILESCc1ccccc1S(=O)(=O)N(CCC(N)=NO)C(C)C
InChIInChI=1S/C13H21N3O3S/c1-10(2)16(9-8-13(14)15-17)20(18,19)12-7-5-4-6-11(12)3/h4-7,10,17H,8-9H2,1-3H3,(H2,14,15)
InChIKeyCMDWQUUZQMHCJM-UHFFFAOYSA-N
MW299.40 g/mol
LogP1.53
Rot. Bonds6

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

N'-hydroxy-3-[(2-methylphenyl)sulfonyl-propan-2-ylamino]propanimidamide (PubChem CID 77077386) has the molecular formula C13H21N3O3S and a molecular weight of 299.40 g/mol. Its IUPAC name is N'-hydroxy-3-[(2-methylphenyl)sulfonyl-propan-2-ylamino]propanimidamide.

Molecular Properties

Compound NameN'-hydroxy-3-[(2-methylphenyl)sulfonyl-propan-2-ylamino]propanimidamide
PubChem CID77077386
Molecular FormulaC13H21N3O3S
Molecular Weight299.40 g/mol
Exact Mass299.13
IUPAC NameN'-hydroxy-3-[(2-methylphenyl)sulfonyl-propan-2-ylamino]propanimidamide
SMILESCc1ccccc1S(=O)(=O)N(CCC(N)=NO)C(C)C
InChIInChI=1S/C13H21N3O3S/c1-10(2)16(9-8-13(14)15-17)20(18,19)12-7-5-4-6-11(12)3/h4-7,10,17H,8-9H2,1-3H3,(H2,14,15)
InChIKeyCMDWQUUZQMHCJM-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
3-[(5-fluoro-2-methylphenyl)sulfonyl-propan-2-ylamino]-N'-hydroxypropanimidamide
CID 76911520
N'-hydroxy-3-[(4-methylphenyl)sulfonyl-propan-2-ylamino]propanimidamide
CID 76911536
3-[(2,5-difluorophenyl)sulfonyl-propan-2-ylamino]-N'-hydroxypropanimidamide
CID 76911538
N'-hydroxy-3-[propan-2-yl(pyridin-3-ylsulfonyl)amino]propanimidamide
CID 54996530
N'-hydroxy-3-[(2-methylphenyl)sulfonylamino]butanimidamide
CID 77077329
3-[(5-bromothiophen-2-yl)sulfonyl-propan-2-ylamino]-N'-hydroxypropanimidamide
CID 54996481
N'-hydroxy-3-[methyl(naphthalen-1-ylsulfonyl)amino]propanimidamide
CID 114795590
3-[(2-bromophenyl)sulfonyl-ethylamino]-N'-hydroxypropanimidamide
CID 54992954
3-[(2,4-dimethylphenyl)sulfonyl-ethylamino]-N'-hydroxypropanimidamide
CID 76910468
3-[(2-fluorophenyl)sulfonyl-propan-2-ylamino]propanoic acid
CID 60829140
N-[(3Z)-3-amino-3-hydroxyiminopropyl]-N-ethyl-2-(2-methylphenyl)acetamide
CID 54992509

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-3-[(2-methylphenyl)sulfonyl-propan-2-ylamino]propanimidamide?
The IUPAC name of N'-hydroxy-3-[(2-methylphenyl)sulfonyl-propan-2-ylamino]propanimidamide (CID 77077386) is N'-hydroxy-3-[(2-methylphenyl)sulfonyl-propan-2-ylamino]propanimidamide.
What is the SMILES notation for N'-hydroxy-3-[(2-methylphenyl)sulfonyl-propan-2-ylamino]propanimidamide?
The canonical SMILES for N'-hydroxy-3-[(2-methylphenyl)sulfonyl-propan-2-ylamino]propanimidamide is Cc1ccccc1S(=O)(=O)N(CCC(N)=NO)C(C)C.
What is the InChIKey of N'-hydroxy-3-[(2-methylphenyl)sulfonyl-propan-2-ylamino]propanimidamide?
The InChIKey is CMDWQUUZQMHCJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3S/c1-10(2)16(9-8-13(14)15-17)20(18,19)12-7-5-4-6-11(12)3/h4-7,10,17H,8-9H2,1-3H3,(H2,14,15).
What are the key properties of N'-hydroxy-3-[(2-methylphenyl)sulfonyl-propan-2-ylamino]propanimidamide?
N'-hydroxy-3-[(2-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-[(2-methylphenyl)sulfonyl-propan-2-ylamino]propanimidamide is sourced from PubChem (CID 77077386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).