1-(1-ethyl-2-methylimidazol-4-yl)sulfonyl-N'-hydroxypiperidine-3-carboximidamide

C12H21N5O3S — CID 77041861

IUPAC1-(1-ethyl-2-methylimidazol-4-yl)sulfonyl-N'-hydroxypiperidine-3-carboximidamide
SMILESCCn1cc(S(=O)(=O)N2CCCC(C(N)=NO)C2)nc1C
InChIInChI=1S/C12H21N5O3S/c1-3-16-8-11(14-9(16)2)21(19,20)17-6-4-5-10(7-17)12(13)15-18/h8,10,18H,3-7H2,1-2H3,(H2,13,15)
InChIKeyIACYJJQPDIIFJU-UHFFFAOYSA-N
MW315.40 g/mol
LogP0.36
Rot. Bonds4

About 1-(1-ethyl-2-methylimidazol-4-yl)sulfonyl-N'-hydroxypiperidine-3-carboximidamide

1-(1-ethyl-2-methylimidazol-4-yl)sulfonyl-N'-hydroxypiperidine-3-carboximidamide (PubChem CID 77041861) has the molecular formula C12H21N5O3S and a molecular weight of 315.40 g/mol. Its IUPAC name is 1-(1-ethyl-2-methylimidazol-4-yl)sulfonyl-N'-hydroxypiperidine-3-carboximidamide.

Molecular Properties

Compound Name1-(1-ethyl-2-methylimidazol-4-yl)sulfonyl-N'-hydroxypiperidine-3-carboximidamide
PubChem CID77041861
Molecular FormulaC12H21N5O3S
Molecular Weight315.40 g/mol
Exact Mass315.14
IUPAC Name1-(1-ethyl-2-methylimidazol-4-yl)sulfonyl-N'-hydroxypiperidine-3-carboximidamide
SMILESCCn1cc(S(=O)(=O)N2CCCC(C(N)=NO)C2)nc1C
InChIInChI=1S/C12H21N5O3S/c1-3-16-8-11(14-9(16)2)21(19,20)17-6-4-5-10(7-17)12(13)15-18/h8,10,18H,3-7H2,1-2H3,(H2,13,15)
InChIKeyIACYJJQPDIIFJU-UHFFFAOYSA-N
XLogP0.36
TPSA113.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 50.36
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

1-[1-(1-ethyl-2-methylimidazol-4-yl)sulfonylpiperidin-3-yl]ethanone
CID 63846427
methyl (3S)-1-(1-ethyl-2-methylimidazol-4-yl)sulfonylpiperidine-3-carboxylate
CID 115536277
[1-(1-ethyl-2-methylimidazol-4-yl)sulfonylpiperidin-3-yl]methanol
CID 62066251
1-(1-ethylimidazol-4-yl)sulfonyl-N'-hydroxypiperidine-3-carboximidamide
CID 79373841
2-[1-(1-ethyl-2-methylimidazol-4-yl)sulfonylpiperidin-3-yl]ethanol
CID 62357127
[1-(1-ethyl-2-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methanamine
CID 62064992
(3S,4R)-1-(1-ethyl-2-methylimidazol-4-yl)sulfonylpyrrolidine-3,4-diol
CID 79409931
1-(1-ethyl-2-methylimidazol-4-yl)sulfonyl-3-methylpiperidin-2-amine
CID 107070823
(3R)-1-(1-ethyl-2-methylimidazol-4-yl)sulfonyl-3-methylpiperazine
CID 104974999
1-(2-methyl-1-propylimidazol-4-yl)sulfonylpiperidin-3-amine
CID 62065706
1-ethylsulfonyl-N'-hydroxypiperidine-3-carboximidamide
CID 77041761
1-(1-ethyl-2-methylimidazol-4-yl)sulfonyl-3,5-dimethylpiperazine
CID 63873088

Frequently Asked Questions

What is the IUPAC name of 1-(1-ethyl-2-methylimidazol-4-yl)sulfonyl-N'-hydroxypiperidine-3-carboximidamide?
The IUPAC name of 1-(1-ethyl-2-methylimidazol-4-yl)sulfonyl-N'-hydroxypiperidine-3-carboximidamide (CID 77041861) is 1-(1-ethyl-2-methylimidazol-4-yl)sulfonyl-N'-hydroxypiperidine-3-carboximidamide.
What is the SMILES notation for 1-(1-ethyl-2-methylimidazol-4-yl)sulfonyl-N'-hydroxypiperidine-3-carboximidamide?
The canonical SMILES for 1-(1-ethyl-2-methylimidazol-4-yl)sulfonyl-N'-hydroxypiperidine-3-carboximidamide is CCn1cc(S(=O)(=O)N2CCCC(C(N)=NO)C2)nc1C.
What is the InChIKey of 1-(1-ethyl-2-methylimidazol-4-yl)sulfonyl-N'-hydroxypiperidine-3-carboximidamide?
The InChIKey is IACYJJQPDIIFJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O3S/c1-3-16-8-11(14-9(16)2)21(19,20)17-6-4-5-10(7-17)12(13)15-18/h8,10,18H,3-7H2,1-2H3,(H2,13,15).
What are the key properties of 1-(1-ethyl-2-methylimidazol-4-yl)sulfonyl-N'-hydroxypiperidine-3-carboximidamide?
1-(1-ethyl-2-methylimidazol-4-yl)sulfonyl-N'-hydroxypiperidine-3-carboximidamide has a molecular weight of 315.40 g/mol, XLogP of 0.36, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethyl-2-methylimidazol-4-yl)sulfonyl-N'-hydroxypiperidine-3-carboximidamide is sourced from PubChem (CID 77041861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).