3-[N-(3-methylsulfonylpropyl)anilino]propanimidamide

C13H21N3O2S — CID 63191645

IUPAC3-[N-(3-methylsulfonylpropyl)anilino]propanimidamide
SMILES[H]/N=C(\N)CCN(CCCS(C)(=O)=O)c1ccccc1
InChIInChI=1S/C13H21N3O2S/c1-19(17,18)11-5-9-16(10-8-13(14)15)12-6-3-2-4-7-12/h2-4,6-7H,5,8-11H2,1H3,(H3,14,15)
InChIKeyHKUPTSZPFSVGTQ-UHFFFAOYSA-N
MW283.40 g/mol
LogP1.25
Rot. Bonds8

About 3-[N-(3-methylsulfonylpropyl)anilino]propanimidamide

3-[N-(3-methylsulfonylpropyl)anilino]propanimidamide (PubChem CID 63191645) has the molecular formula C13H21N3O2S and a molecular weight of 283.40 g/mol. Its IUPAC name is 3-[N-(3-methylsulfonylpropyl)anilino]propanimidamide.

Molecular Properties

Compound Name3-[N-(3-methylsulfonylpropyl)anilino]propanimidamide
PubChem CID63191645
Molecular FormulaC13H21N3O2S
Molecular Weight283.40 g/mol
Exact Mass283.14
IUPAC Name3-[N-(3-methylsulfonylpropyl)anilino]propanimidamide
SMILES[H]/N=C(\N)CCN(CCCS(C)(=O)=O)c1ccccc1
InChIInChI=1S/C13H21N3O2S/c1-19(17,18)11-5-9-16(10-8-13(14)15)12-6-3-2-4-7-12/h2-4,6-7H,5,8-11H2,1H3,(H3,14,15)
InChIKeyHKUPTSZPFSVGTQ-UHFFFAOYSA-N
XLogP1.25
TPSA87.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 51.25
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'}

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Related Compounds

4-(N-ethylanilino)butanimidamide
CID 24691564
4-methylsulfonylbutanimidamide
CID 63191598
3-[N-[2-(2-methylpyrazol-3-yl)ethyl]anilino]propanimidamide
CID 103003027
3-[N-[(6-methyl-2-pyridinyl)methyl]anilino]propanimidamide
CID 79267977
3-(N-butylanilino)propanamide
CID 63172183
1-(3-amino-3-iminopropyl)-3,3-diethyl-1-phenylurea
CID 79161303
3-[N-[(3-chloro-2-fluorophenyl)methyl]anilino]propanimidamide
CID 102856088
3-N-(3-methylsulfonylpropyl)-3-N-propylbenzene-1,3-diamine
CID 55175556
3-[N-[3-(dimethylamino)propyl]anilino]propanoic acid
CID 82319994
N'-hydroxy-3-[N-(2-propan-2-ylsulfonylethyl)anilino]propanimidamide
CID 106725316
3-(N-ethyl-3-methylanilino)propanimidamide;dihydrochloride
CID 42614728
5-(N-butylanilino)-2,2-dimethylpentanimidamide
CID 65258340

Frequently Asked Questions

What is the IUPAC name of 3-[N-(3-methylsulfonylpropyl)anilino]propanimidamide?
The IUPAC name of 3-[N-(3-methylsulfonylpropyl)anilino]propanimidamide (CID 63191645) is 3-[N-(3-methylsulfonylpropyl)anilino]propanimidamide.
What is the SMILES notation for 3-[N-(3-methylsulfonylpropyl)anilino]propanimidamide?
The canonical SMILES for 3-[N-(3-methylsulfonylpropyl)anilino]propanimidamide is [H]/N=C(\N)CCN(CCCS(C)(=O)=O)c1ccccc1.
What is the InChIKey of 3-[N-(3-methylsulfonylpropyl)anilino]propanimidamide?
The InChIKey is HKUPTSZPFSVGTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2S/c1-19(17,18)11-5-9-16(10-8-13(14)15)12-6-3-2-4-7-12/h2-4,6-7H,5,8-11H2,1H3,(H3,14,15).
What are the key properties of 3-[N-(3-methylsulfonylpropyl)anilino]propanimidamide?
3-[N-(3-methylsulfonylpropyl)anilino]propanimidamide has a molecular weight of 283.40 g/mol, XLogP of 1.25, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-(3-methylsulfonylpropyl)anilino]propanimidamide is sourced from PubChem (CID 63191645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).