N'-hydroxy-4-methyl-1-(2-propan-2-yloxyethylsulfonyl)piperidine-4-carboximidamide

C12H25N3O4S — CID 107162672

IUPACN'-hydroxy-4-methyl-1-(2-propan-2-yloxyethylsulfonyl)piperidine-4-carboximidamide
SMILESCC(C)OCCS(=O)(=O)N1CCC(C)(C(N)=NO)CC1
InChIInChI=1S/C12H25N3O4S/c1-10(2)19-8-9-20(17,18)15-6-4-12(3,5-7-15)11(13)14-16/h10,16H,4-9H2,1-3H3,(H2,13,14)
InChIKeyCOEYHPQJVQOVTE-UHFFFAOYSA-N
MW307.42 g/mol
LogP0.59
Rot. Bonds6

About N'-hydroxy-4-methyl-1-(2-propan-2-yloxyethylsulfonyl)piperidine-4-carboximidamide

N'-hydroxy-4-methyl-1-(2-propan-2-yloxyethylsulfonyl)piperidine-4-carboximidamide (PubChem CID 107162672) has the molecular formula C12H25N3O4S and a molecular weight of 307.42 g/mol. Its IUPAC name is N'-hydroxy-4-methyl-1-(2-propan-2-yloxyethylsulfonyl)piperidine-4-carboximidamide.

Molecular Properties

Compound NameN'-hydroxy-4-methyl-1-(2-propan-2-yloxyethylsulfonyl)piperidine-4-carboximidamide
PubChem CID107162672
Molecular FormulaC12H25N3O4S
Molecular Weight307.42 g/mol
Exact Mass307.16
IUPAC NameN'-hydroxy-4-methyl-1-(2-propan-2-yloxyethylsulfonyl)piperidine-4-carboximidamide
SMILESCC(C)OCCS(=O)(=O)N1CCC(C)(C(N)=NO)CC1
InChIInChI=1S/C12H25N3O4S/c1-10(2)19-8-9-20(17,18)15-6-4-12(3,5-7-15)11(13)14-16/h10,16H,4-9H2,1-3H3,(H2,13,14)
InChIKeyCOEYHPQJVQOVTE-UHFFFAOYSA-N
XLogP0.59
TPSA105.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

4-methyl-1-(2-propan-2-yloxyethylsulfonyl)piperidine-4-carbothioamide
CID 107161256
[4-methyl-1-(2-propan-2-yloxyethylsulfonyl)piperidin-4-yl]methanamine
CID 107160245
1-(2-propan-2-yloxyethylsulfonyl)azepane
CID 79229911
1-(difluoromethylsulfonyl)-N'-hydroxy-4-methylpiperidine-4-carboximidamide
CID 107162662
1-methyl-4-(2-propan-2-yloxyethylsulfonyl)piperazine
CID 79229270
2-[4-(2-propan-2-yloxyethylsulfonyl)piperazin-1-yl]ethanethioamide
CID 79594381
4-(1-chloroethyl)-1-(2-propan-2-yloxyethylsulfonyl)piperidine
CID 106839507
3-propan-2-yl-1-(2-propan-2-yloxyethylsulfonyl)pyrrolidine-3-carboxylic acid
CID 106982928
(2S)-2-amino-1-[4-(2-propan-2-yloxyethylsulfonyl)piperazin-1-yl]propan-1-one;hydrochloride
CID 119343269
(1-aminocyclohexyl)-[4-(2-propan-2-yloxyethylsulfonyl)piperazin-1-yl]methanone;hydrochloride
CID 119343297
3,3-dimethyl-1-(2-propan-2-yloxyethylsulfonyl)piperazine
CID 82994734
N'-hydroxy-1-(3-methoxypropylsulfonyl)-4-methylsulfanylpiperidine-4-carboximidamide
CID 77108913

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-4-methyl-1-(2-propan-2-yloxyethylsulfonyl)piperidine-4-carboximidamide?
The IUPAC name of N'-hydroxy-4-methyl-1-(2-propan-2-yloxyethylsulfonyl)piperidine-4-carboximidamide (CID 107162672) is N'-hydroxy-4-methyl-1-(2-propan-2-yloxyethylsulfonyl)piperidine-4-carboximidamide.
What is the SMILES notation for N'-hydroxy-4-methyl-1-(2-propan-2-yloxyethylsulfonyl)piperidine-4-carboximidamide?
The canonical SMILES for N'-hydroxy-4-methyl-1-(2-propan-2-yloxyethylsulfonyl)piperidine-4-carboximidamide is CC(C)OCCS(=O)(=O)N1CCC(C)(C(N)=NO)CC1.
What is the InChIKey of N'-hydroxy-4-methyl-1-(2-propan-2-yloxyethylsulfonyl)piperidine-4-carboximidamide?
The InChIKey is COEYHPQJVQOVTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3O4S/c1-10(2)19-8-9-20(17,18)15-6-4-12(3,5-7-15)11(13)14-16/h10,16H,4-9H2,1-3H3,(H2,13,14).
What are the key properties of N'-hydroxy-4-methyl-1-(2-propan-2-yloxyethylsulfonyl)piperidine-4-carboximidamide?
N'-hydroxy-4-methyl-1-(2-propan-2-yloxyethylsulfonyl)piperidine-4-carboximidamide has a molecular weight of 307.42 g/mol, XLogP of 0.59, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-4-methyl-1-(2-propan-2-yloxyethylsulfonyl)piperidine-4-carboximidamide is sourced from PubChem (CID 107162672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).