1-(1-ethylimidazol-4-yl)sulfonyl-N'-hydroxypiperidine-3-carboximidamide

C11H19N5O3S — CID 79373841

IUPAC1-(1-ethylimidazol-4-yl)sulfonyl-N'-hydroxypiperidine-3-carboximidamide
SMILESCCn1cnc(S(=O)(=O)N2CCCC(C(N)=NO)C2)c1
InChIInChI=1S/C11H19N5O3S/c1-2-15-7-10(13-8-15)20(18,19)16-5-3-4-9(6-16)11(12)14-17/h7-9,17H,2-6H2,1H3,(H2,12,14)
InChIKeyDTGUOEMQRGYWPF-UHFFFAOYSA-N
MW301.37 g/mol
LogP0.05
Rot. Bonds4

About 1-(1-ethylimidazol-4-yl)sulfonyl-N'-hydroxypiperidine-3-carboximidamide

1-(1-ethylimidazol-4-yl)sulfonyl-N'-hydroxypiperidine-3-carboximidamide (PubChem CID 79373841) has the molecular formula C11H19N5O3S and a molecular weight of 301.37 g/mol. Its IUPAC name is 1-(1-ethylimidazol-4-yl)sulfonyl-N'-hydroxypiperidine-3-carboximidamide.

Molecular Properties

Compound Name1-(1-ethylimidazol-4-yl)sulfonyl-N'-hydroxypiperidine-3-carboximidamide
PubChem CID79373841
Molecular FormulaC11H19N5O3S
Molecular Weight301.37 g/mol
Exact Mass301.12
IUPAC Name1-(1-ethylimidazol-4-yl)sulfonyl-N'-hydroxypiperidine-3-carboximidamide
SMILESCCn1cnc(S(=O)(=O)N2CCCC(C(N)=NO)C2)c1
InChIInChI=1S/C11H19N5O3S/c1-2-15-7-10(13-8-15)20(18,19)16-5-3-4-9(6-16)11(12)14-17/h7-9,17H,2-6H2,1H3,(H2,12,14)
InChIKeyDTGUOEMQRGYWPF-UHFFFAOYSA-N
XLogP0.05
TPSA113.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 50.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

methyl (3S)-1-(1-ethylimidazol-4-yl)sulfonylpiperidine-3-carboxylate
CID 79476978
1-(1-ethylimidazol-4-yl)sulfonylpiperidin-3-amine;hydrochloride
CID 119959743
[1-(1-ethylimidazol-4-yl)sulfonylpiperidin-3-yl]-morpholin-4-ylmethanone
CID 53007837
1-(1-ethyl-2-methylimidazol-4-yl)sulfonyl-N'-hydroxypiperidine-3-carboximidamide
CID 77041861
[(3S)-1-(1-ethylimidazol-4-yl)sulfonylpiperidin-3-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone
CID 92750491
[(3S)-1-(1-ethylimidazol-4-yl)sulfonylpiperidin-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 93069029
(3R)-1-(1-ethylimidazol-4-yl)sulfonylpyrrolidin-3-amine
CID 97048201
1-(1-ethylimidazol-4-yl)sulfonylpyrrolidin-3-ol
CID 79373473
1-(1-ethylimidazol-4-yl)sulfonylpiperidine-3-carbonitrile
CID 79373816
(3S)-1-(1-ethylimidazol-4-yl)sulfonyl-N-(2-ethylphenyl)piperidine-3-carboxamide
CID 95073306
(3R)-1-(1-ethylimidazol-4-yl)sulfonyl-N-(2-phenylethyl)piperidine-3-carboxamide
CID 95073354
N-(3,4-dimethylphenyl)-1-(1-ethylimidazol-4-yl)sulfonylpiperidine-3-carboxamide
CID 53085666

Frequently Asked Questions

What is the IUPAC name of 1-(1-ethylimidazol-4-yl)sulfonyl-N'-hydroxypiperidine-3-carboximidamide?
The IUPAC name of 1-(1-ethylimidazol-4-yl)sulfonyl-N'-hydroxypiperidine-3-carboximidamide (CID 79373841) is 1-(1-ethylimidazol-4-yl)sulfonyl-N'-hydroxypiperidine-3-carboximidamide.
What is the SMILES notation for 1-(1-ethylimidazol-4-yl)sulfonyl-N'-hydroxypiperidine-3-carboximidamide?
The canonical SMILES for 1-(1-ethylimidazol-4-yl)sulfonyl-N'-hydroxypiperidine-3-carboximidamide is CCn1cnc(S(=O)(=O)N2CCCC(C(N)=NO)C2)c1.
What is the InChIKey of 1-(1-ethylimidazol-4-yl)sulfonyl-N'-hydroxypiperidine-3-carboximidamide?
The InChIKey is DTGUOEMQRGYWPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N5O3S/c1-2-15-7-10(13-8-15)20(18,19)16-5-3-4-9(6-16)11(12)14-17/h7-9,17H,2-6H2,1H3,(H2,12,14).
What are the key properties of 1-(1-ethylimidazol-4-yl)sulfonyl-N'-hydroxypiperidine-3-carboximidamide?
1-(1-ethylimidazol-4-yl)sulfonyl-N'-hydroxypiperidine-3-carboximidamide has a molecular weight of 301.37 g/mol, XLogP of 0.05, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethylimidazol-4-yl)sulfonyl-N'-hydroxypiperidine-3-carboximidamide is sourced from PubChem (CID 79373841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).