3-[cyclopropyl(2-phenylethylsulfonyl)amino]-N'-hydroxypropanimidamide

C14H21N3O3S — CID 80690874

IUPAC3-[cyclopropyl(2-phenylethylsulfonyl)amino]-N'-hydroxypropanimidamide
SMILESN/C(CCN(C1CC1)S(=O)(=O)CCc1ccccc1)=N/O
InChIInChI=1S/C14H21N3O3S/c15-14(16-18)8-10-17(13-6-7-13)21(19,20)11-9-12-4-2-1-3-5-12/h1-5,13,18H,6-11H2,(H2,15,16)
InChIKeyAQRNHNAIWJDLIS-UHFFFAOYSA-N
MW311.41 g/mol
LogP1.16
Rot. Bonds8

About 3-[cyclopropyl(2-phenylethylsulfonyl)amino]-N'-hydroxypropanimidamide

3-[cyclopropyl(2-phenylethylsulfonyl)amino]-N'-hydroxypropanimidamide (PubChem CID 80690874) has the molecular formula C14H21N3O3S and a molecular weight of 311.41 g/mol. Its IUPAC name is 3-[cyclopropyl(2-phenylethylsulfonyl)amino]-N'-hydroxypropanimidamide.

Molecular Properties

Compound Name3-[cyclopropyl(2-phenylethylsulfonyl)amino]-N'-hydroxypropanimidamide
PubChem CID80690874
Molecular FormulaC14H21N3O3S
Molecular Weight311.41 g/mol
Exact Mass311.13
IUPAC Name3-[cyclopropyl(2-phenylethylsulfonyl)amino]-N'-hydroxypropanimidamide
SMILESN/C(CCN(C1CC1)S(=O)(=O)CCc1ccccc1)=N/O
InChIInChI=1S/C14H21N3O3S/c15-14(16-18)8-10-17(13-6-7-13)21(19,20)11-9-12-4-2-1-3-5-12/h1-5,13,18H,6-11H2,(H2,15,16)
InChIKeyAQRNHNAIWJDLIS-UHFFFAOYSA-N
XLogP1.16
TPSA95.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 51.16
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-[cyclopropyl(2-pyridin-4-ylethylsulfonyl)amino]-N'-hydroxypropanimidamide
CID 76911647
3-[cyclopropyl(2-phenylethyl)amino]-N'-hydroxypropanimidamide
CID 54997431
N-(2-bromoethyl)-N-cyclopentyl-2-phenylethanesulfonamide
CID 80687108
3-[cyclopropyl-(2-fluorophenyl)sulfonylamino]-N'-hydroxypropanimidamide
CID 76911739
N-(cyanomethyl)-N-cyclopropyl-2-phenylethanesulfonamide
CID 94694271
3-[benzyl(cyclopropyl)sulfamoyl]propanoic acid
CID 43578537
N'-hydroxy-3-[N-(2-phenylethyl)anilino]propanimidamide
CID 43185342
N'-hydroxy-2-(2-phenylethylsulfonylamino)ethanimidamide
CID 80687011
N'-hydroxy-3-[3-phenylpropyl(propan-2-yl)amino]propanimidamide
CID 54998197
3-[cyclopropyl-[methyl(propan-2-yl)sulfamoyl]amino]-N'-hydroxypropanimidamide
CID 54997208
N-cyclopropyl-2-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]ethanesulfonamide
CID 166242216
N-(2-bromoethyl)-N-cyclohexyl-2-pyridin-4-ylethanesulfonamide
CID 80668910

Frequently Asked Questions

What is the IUPAC name of 3-[cyclopropyl(2-phenylethylsulfonyl)amino]-N'-hydroxypropanimidamide?
The IUPAC name of 3-[cyclopropyl(2-phenylethylsulfonyl)amino]-N'-hydroxypropanimidamide (CID 80690874) is 3-[cyclopropyl(2-phenylethylsulfonyl)amino]-N'-hydroxypropanimidamide.
What is the SMILES notation for 3-[cyclopropyl(2-phenylethylsulfonyl)amino]-N'-hydroxypropanimidamide?
The canonical SMILES for 3-[cyclopropyl(2-phenylethylsulfonyl)amino]-N'-hydroxypropanimidamide is N/C(CCN(C1CC1)S(=O)(=O)CCc1ccccc1)=N/O.
What is the InChIKey of 3-[cyclopropyl(2-phenylethylsulfonyl)amino]-N'-hydroxypropanimidamide?
The InChIKey is AQRNHNAIWJDLIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3S/c15-14(16-18)8-10-17(13-6-7-13)21(19,20)11-9-12-4-2-1-3-5-12/h1-5,13,18H,6-11H2,(H2,15,16).
What are the key properties of 3-[cyclopropyl(2-phenylethylsulfonyl)amino]-N'-hydroxypropanimidamide?
3-[cyclopropyl(2-phenylethylsulfonyl)amino]-N'-hydroxypropanimidamide has a molecular weight of 311.41 g/mol, XLogP of 1.16, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclopropyl(2-phenylethylsulfonyl)amino]-N'-hydroxypropanimidamide is sourced from PubChem (CID 80690874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).