3-[(2,4-dimethylphenyl)sulfonyl-propan-2-ylamino]-N'-hydroxypropanimidamide

C14H23N3O3S — CID 76911591

IUPAC3-[(2,4-dimethylphenyl)sulfonyl-propan-2-ylamino]-N'-hydroxypropanimidamide
SMILESCc1ccc(S(=O)(=O)N(CCC(N)=NO)C(C)C)c(C)c1
InChIInChI=1S/C14H23N3O3S/c1-10(2)17(8-7-14(15)16-18)21(19,20)13-6-5-11(3)9-12(13)4/h5-6,9-10,18H,7-8H2,1-4H3,(H2,15,16)
InChIKeyRUDFFILLZRVMHE-UHFFFAOYSA-N
MW313.42 g/mol
LogP1.84
Rot. Bonds6

About 3-[(2,4-dimethylphenyl)sulfonyl-propan-2-ylamino]-N'-hydroxypropanimidamide

3-[(2,4-dimethylphenyl)sulfonyl-propan-2-ylamino]-N'-hydroxypropanimidamide (PubChem CID 76911591) has the molecular formula C14H23N3O3S and a molecular weight of 313.42 g/mol. Its IUPAC name is 3-[(2,4-dimethylphenyl)sulfonyl-propan-2-ylamino]-N'-hydroxypropanimidamide.

Molecular Properties

Compound Name3-[(2,4-dimethylphenyl)sulfonyl-propan-2-ylamino]-N'-hydroxypropanimidamide
PubChem CID76911591
Molecular FormulaC14H23N3O3S
Molecular Weight313.42 g/mol
Exact Mass313.15
IUPAC Name3-[(2,4-dimethylphenyl)sulfonyl-propan-2-ylamino]-N'-hydroxypropanimidamide
SMILESCc1ccc(S(=O)(=O)N(CCC(N)=NO)C(C)C)c(C)c1
InChIInChI=1S/C14H23N3O3S/c1-10(2)17(8-7-14(15)16-18)21(19,20)13-6-5-11(3)9-12(13)4/h5-6,9-10,18H,7-8H2,1-4H3,(H2,15,16)
InChIKeyRUDFFILLZRVMHE-UHFFFAOYSA-N
XLogP1.84
TPSA95.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 51.84
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-[(2-methylphenyl)sulfonyl-propan-2-ylamino]propanimidamide
CID 77077386
3-[(2,4-dimethylphenyl)sulfonyl-ethylamino]-N'-hydroxypropanimidamide
CID 76910468
N'-hydroxy-3-[(4-methylphenyl)sulfonyl-propan-2-ylamino]propanimidamide
CID 76911536
3-[(5-fluoro-2-methylphenyl)sulfonyl-propan-2-ylamino]-N'-hydroxypropanimidamide
CID 76911520
N-(2-bromoethyl)-2,4-dimethyl-N-propan-2-ylbenzenesulfonamide
CID 80670731
3-[(2,5-difluorophenyl)sulfonyl-propan-2-ylamino]-N'-hydroxypropanimidamide
CID 76911538
3-[(2,4-dimethylphenyl)sulfonylamino]-N'-hydroxybutanimidamide
CID 76934654
3-[(5-bromothiophen-2-yl)sulfonyl-propan-2-ylamino]-N'-hydroxypropanimidamide
CID 54996481
N'-hydroxy-3-[propan-2-yl(pyridin-3-ylsulfonyl)amino]propanimidamide
CID 54996530
3-[(2,4-dimethylphenyl)sulfonyl-ethylamino]butanoic acid
CID 62827784
N-(2-aminopropyl)-N,2,4-trimethylbenzenesulfonamide
CID 63766579
2-bromo-N-(2-hydroxyethyl)-4-methyl-N-propan-2-ylbenzenesulfonamide
CID 43574659

Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-dimethylphenyl)sulfonyl-propan-2-ylamino]-N'-hydroxypropanimidamide?
The IUPAC name of 3-[(2,4-dimethylphenyl)sulfonyl-propan-2-ylamino]-N'-hydroxypropanimidamide (CID 76911591) is 3-[(2,4-dimethylphenyl)sulfonyl-propan-2-ylamino]-N'-hydroxypropanimidamide.
What is the SMILES notation for 3-[(2,4-dimethylphenyl)sulfonyl-propan-2-ylamino]-N'-hydroxypropanimidamide?
The canonical SMILES for 3-[(2,4-dimethylphenyl)sulfonyl-propan-2-ylamino]-N'-hydroxypropanimidamide is Cc1ccc(S(=O)(=O)N(CCC(N)=NO)C(C)C)c(C)c1.
What is the InChIKey of 3-[(2,4-dimethylphenyl)sulfonyl-propan-2-ylamino]-N'-hydroxypropanimidamide?
The InChIKey is RUDFFILLZRVMHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O3S/c1-10(2)17(8-7-14(15)16-18)21(19,20)13-6-5-11(3)9-12(13)4/h5-6,9-10,18H,7-8H2,1-4H3,(H2,15,16).
What are the key properties of 3-[(2,4-dimethylphenyl)sulfonyl-propan-2-ylamino]-N'-hydroxypropanimidamide?
3-[(2,4-dimethylphenyl)sulfonyl-propan-2-ylamino]-N'-hydroxypropanimidamide has a molecular weight of 313.42 g/mol, XLogP of 1.84, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-dimethylphenyl)sulfonyl-propan-2-ylamino]-N'-hydroxypropanimidamide is sourced from PubChem (CID 76911591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).