3-[(5-fluoro-2-methylphenyl)sulfonyl-propan-2-ylamino]-N'-hydroxypropanimidamide

C13H20FN3O3S — CID 76911520

IUPAC3-[(5-fluoro-2-methylphenyl)sulfonyl-propan-2-ylamino]-N'-hydroxypropanimidamide
SMILESCc1ccc(F)cc1S(=O)(=O)N(CCC(N)=NO)C(C)C
InChIInChI=1S/C13H20FN3O3S/c1-9(2)17(7-6-13(15)16-18)21(19,20)12-8-11(14)5-4-10(12)3/h4-5,8-9,18H,6-7H2,1-3H3,(H2,15,16)
InChIKeyCELDVQANARAHMH-UHFFFAOYSA-N
MW317.39 g/mol
LogP1.67
Rot. Bonds6

About 3-[(5-fluoro-2-methylphenyl)sulfonyl-propan-2-ylamino]-N'-hydroxypropanimidamide

3-[(5-fluoro-2-methylphenyl)sulfonyl-propan-2-ylamino]-N'-hydroxypropanimidamide (PubChem CID 76911520) has the molecular formula C13H20FN3O3S and a molecular weight of 317.39 g/mol. Its IUPAC name is 3-[(5-fluoro-2-methylphenyl)sulfonyl-propan-2-ylamino]-N'-hydroxypropanimidamide.

Molecular Properties

Compound Name3-[(5-fluoro-2-methylphenyl)sulfonyl-propan-2-ylamino]-N'-hydroxypropanimidamide
PubChem CID76911520
Molecular FormulaC13H20FN3O3S
Molecular Weight317.39 g/mol
Exact Mass317.12
IUPAC Name3-[(5-fluoro-2-methylphenyl)sulfonyl-propan-2-ylamino]-N'-hydroxypropanimidamide
SMILESCc1ccc(F)cc1S(=O)(=O)N(CCC(N)=NO)C(C)C
InChIInChI=1S/C13H20FN3O3S/c1-9(2)17(7-6-13(15)16-18)21(19,20)12-8-11(14)5-4-10(12)3/h4-5,8-9,18H,6-7H2,1-3H3,(H2,15,16)
InChIKeyCELDVQANARAHMH-UHFFFAOYSA-N
XLogP1.67
TPSA95.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 51.67
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'}

Analyze 3-[(5-fluoro-2-methylphenyl)sulfonyl-propan-2-ylamino]-N'-hydroxypropanimidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(2,5-difluorophenyl)sulfonyl-propan-2-ylamino]-N'-hydroxypropanimidamide
CID 76911538
N'-hydroxy-3-[(2-methylphenyl)sulfonyl-propan-2-ylamino]propanimidamide
CID 77077386
3-[(2,4-dimethylphenyl)sulfonyl-propan-2-ylamino]-N'-hydroxypropanimidamide
CID 76911591
3-[(5-fluoro-2-methylphenyl)methyl-propan-2-ylamino]-N'-hydroxypropanimidamide
CID 105371839
N'-hydroxy-3-[(4-methylphenyl)sulfonyl-propan-2-ylamino]propanimidamide
CID 76911536
4-[(5-fluoro-2-methylphenyl)sulfonylamino]-N'-hydroxybutanimidamide
CID 76953333
3-[(2-chloro-5-fluorophenyl)sulfonyl-propan-2-ylamino]propanethioamide
CID 105400146
3-[ethyl-(5-fluoro-2-methylphenyl)sulfonylamino]-N'-hydroxy-2-methylpropanimidamide
CID 76910673
3-[(4-fluoro-2,6-dimethylphenyl)sulfonyl-methylamino]-N'-hydroxypropanimidamide
CID 107328384
4-[(4-fluoro-2-methylphenyl)sulfonylamino]-N'-hydroxybutanimidamide
CID 55102606
3-[(3-fluorophenyl)sulfonyl-(2-methylpropyl)amino]-N'-hydroxypropanimidamide
CID 76917370
3-[(5-bromothiophen-2-yl)sulfonyl-propan-2-ylamino]-N'-hydroxypropanimidamide
CID 54996481

Frequently Asked Questions

What is the IUPAC name of 3-[(5-fluoro-2-methylphenyl)sulfonyl-propan-2-ylamino]-N'-hydroxypropanimidamide?
The IUPAC name of 3-[(5-fluoro-2-methylphenyl)sulfonyl-propan-2-ylamino]-N'-hydroxypropanimidamide (CID 76911520) is 3-[(5-fluoro-2-methylphenyl)sulfonyl-propan-2-ylamino]-N'-hydroxypropanimidamide.
What is the SMILES notation for 3-[(5-fluoro-2-methylphenyl)sulfonyl-propan-2-ylamino]-N'-hydroxypropanimidamide?
The canonical SMILES for 3-[(5-fluoro-2-methylphenyl)sulfonyl-propan-2-ylamino]-N'-hydroxypropanimidamide is Cc1ccc(F)cc1S(=O)(=O)N(CCC(N)=NO)C(C)C.
What is the InChIKey of 3-[(5-fluoro-2-methylphenyl)sulfonyl-propan-2-ylamino]-N'-hydroxypropanimidamide?
The InChIKey is CELDVQANARAHMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FN3O3S/c1-9(2)17(7-6-13(15)16-18)21(19,20)12-8-11(14)5-4-10(12)3/h4-5,8-9,18H,6-7H2,1-3H3,(H2,15,16).
What are the key properties of 3-[(5-fluoro-2-methylphenyl)sulfonyl-propan-2-ylamino]-N'-hydroxypropanimidamide?
3-[(5-fluoro-2-methylphenyl)sulfonyl-propan-2-ylamino]-N'-hydroxypropanimidamide has a molecular weight of 317.39 g/mol, XLogP of 1.67, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-fluoro-2-methylphenyl)sulfonyl-propan-2-ylamino]-N'-hydroxypropanimidamide is sourced from PubChem (CID 76911520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).