3-[ethyl(2-phenylpropylsulfonyl)amino]-N'-hydroxypropanimidamide

C14H23N3O3S — CID 80690726

IUPAC3-[ethyl(2-phenylpropylsulfonyl)amino]-N'-hydroxypropanimidamide
SMILESCCN(CC/C(N)=N/O)S(=O)(=O)CC(C)c1ccccc1
InChIInChI=1S/C14H23N3O3S/c1-3-17(10-9-14(15)16-18)21(19,20)11-12(2)13-7-5-4-6-8-13/h4-8,12,18H,3,9-11H2,1-2H3,(H2,15,16)
InChIKeyBBSRJDKEYDZDIY-UHFFFAOYSA-N
MW313.42 g/mol
LogP1.58
Rot. Bonds8

About 3-[ethyl(2-phenylpropylsulfonyl)amino]-N'-hydroxypropanimidamide

3-[ethyl(2-phenylpropylsulfonyl)amino]-N'-hydroxypropanimidamide (PubChem CID 80690726) has the molecular formula C14H23N3O3S and a molecular weight of 313.42 g/mol. Its IUPAC name is 3-[ethyl(2-phenylpropylsulfonyl)amino]-N'-hydroxypropanimidamide.

Molecular Properties

Compound Name3-[ethyl(2-phenylpropylsulfonyl)amino]-N'-hydroxypropanimidamide
PubChem CID80690726
Molecular FormulaC14H23N3O3S
Molecular Weight313.42 g/mol
Exact Mass313.15
IUPAC Name3-[ethyl(2-phenylpropylsulfonyl)amino]-N'-hydroxypropanimidamide
SMILESCCN(CC/C(N)=N/O)S(=O)(=O)CC(C)c1ccccc1
InChIInChI=1S/C14H23N3O3S/c1-3-17(10-9-14(15)16-18)21(19,20)11-12(2)13-7-5-4-6-8-13/h4-8,12,18H,3,9-11H2,1-2H3,(H2,15,16)
InChIKeyBBSRJDKEYDZDIY-UHFFFAOYSA-N
XLogP1.58
TPSA95.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 51.58
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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Frequently Asked Questions

What is the IUPAC name of 3-[ethyl(2-phenylpropylsulfonyl)amino]-N'-hydroxypropanimidamide?
The IUPAC name of 3-[ethyl(2-phenylpropylsulfonyl)amino]-N'-hydroxypropanimidamide (CID 80690726) is 3-[ethyl(2-phenylpropylsulfonyl)amino]-N'-hydroxypropanimidamide.
What is the SMILES notation for 3-[ethyl(2-phenylpropylsulfonyl)amino]-N'-hydroxypropanimidamide?
The canonical SMILES for 3-[ethyl(2-phenylpropylsulfonyl)amino]-N'-hydroxypropanimidamide is CCN(CC/C(N)=N/O)S(=O)(=O)CC(C)c1ccccc1.
What is the InChIKey of 3-[ethyl(2-phenylpropylsulfonyl)amino]-N'-hydroxypropanimidamide?
The InChIKey is BBSRJDKEYDZDIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O3S/c1-3-17(10-9-14(15)16-18)21(19,20)11-12(2)13-7-5-4-6-8-13/h4-8,12,18H,3,9-11H2,1-2H3,(H2,15,16).
What are the key properties of 3-[ethyl(2-phenylpropylsulfonyl)amino]-N'-hydroxypropanimidamide?
3-[ethyl(2-phenylpropylsulfonyl)amino]-N'-hydroxypropanimidamide has a molecular weight of 313.42 g/mol, XLogP of 1.58, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl(2-phenylpropylsulfonyl)amino]-N'-hydroxypropanimidamide is sourced from PubChem (CID 80690726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).