N'-hydroxy-1-(1-methylimidazol-4-yl)sulfonyl-4-methylsulfanylpiperidine-4-carboximidamide

C11H19N5O3S2 — CID 77108956

IUPACN'-hydroxy-1-(1-methylimidazol-4-yl)sulfonyl-4-methylsulfanylpiperidine-4-carboximidamide
SMILESCSC1(C(N)=NO)CCN(S(=O)(=O)c2cn(C)cn2)CC1
InChIInChI=1S/C11H19N5O3S2/c1-15-7-9(13-8-15)21(18,19)16-5-3-11(20-2,4-6-16)10(12)14-17/h7-8,17H,3-6H2,1-2H3,(H2,12,14)
InChIKeyXUARWOLJLUUMKW-UHFFFAOYSA-N
MW333.44 g/mol
LogP0.05
Rot. Bonds4

About N'-hydroxy-1-(1-methylimidazol-4-yl)sulfonyl-4-methylsulfanylpiperidine-4-carboximidamide

N'-hydroxy-1-(1-methylimidazol-4-yl)sulfonyl-4-methylsulfanylpiperidine-4-carboximidamide (PubChem CID 77108956) has the molecular formula C11H19N5O3S2 and a molecular weight of 333.44 g/mol. Its IUPAC name is N'-hydroxy-1-(1-methylimidazol-4-yl)sulfonyl-4-methylsulfanylpiperidine-4-carboximidamide.

Molecular Properties

Compound NameN'-hydroxy-1-(1-methylimidazol-4-yl)sulfonyl-4-methylsulfanylpiperidine-4-carboximidamide
PubChem CID77108956
Molecular FormulaC11H19N5O3S2
Molecular Weight333.44 g/mol
Exact Mass333.09
IUPAC NameN'-hydroxy-1-(1-methylimidazol-4-yl)sulfonyl-4-methylsulfanylpiperidine-4-carboximidamide
SMILESCSC1(C(N)=NO)CCN(S(=O)(=O)c2cn(C)cn2)CC1
InChIInChI=1S/C11H19N5O3S2/c1-15-7-9(13-8-15)21(18,19)16-5-3-11(20-2,4-6-16)10(12)14-17/h7-8,17H,3-6H2,1-2H3,(H2,12,14)
InChIKeyXUARWOLJLUUMKW-UHFFFAOYSA-N
XLogP0.05
TPSA113.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 50.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 N'-hydroxy-1-(1-methylimidazol-4-yl)sulfonyl-4-methylsulfanylpiperidine-4-carboximidamide?
The IUPAC name of N'-hydroxy-1-(1-methylimidazol-4-yl)sulfonyl-4-methylsulfanylpiperidine-4-carboximidamide (CID 77108956) is N'-hydroxy-1-(1-methylimidazol-4-yl)sulfonyl-4-methylsulfanylpiperidine-4-carboximidamide.
What is the SMILES notation for N'-hydroxy-1-(1-methylimidazol-4-yl)sulfonyl-4-methylsulfanylpiperidine-4-carboximidamide?
The canonical SMILES for N'-hydroxy-1-(1-methylimidazol-4-yl)sulfonyl-4-methylsulfanylpiperidine-4-carboximidamide is CSC1(C(N)=NO)CCN(S(=O)(=O)c2cn(C)cn2)CC1.
What is the InChIKey of N'-hydroxy-1-(1-methylimidazol-4-yl)sulfonyl-4-methylsulfanylpiperidine-4-carboximidamide?
The InChIKey is XUARWOLJLUUMKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N5O3S2/c1-15-7-9(13-8-15)21(18,19)16-5-3-11(20-2,4-6-16)10(12)14-17/h7-8,17H,3-6H2,1-2H3,(H2,12,14).
What are the key properties of N'-hydroxy-1-(1-methylimidazol-4-yl)sulfonyl-4-methylsulfanylpiperidine-4-carboximidamide?
N'-hydroxy-1-(1-methylimidazol-4-yl)sulfonyl-4-methylsulfanylpiperidine-4-carboximidamide has a molecular weight of 333.44 g/mol, XLogP of 0.05, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-1-(1-methylimidazol-4-yl)sulfonyl-4-methylsulfanylpiperidine-4-carboximidamide is sourced from PubChem (CID 77108956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).