N'-hydroxy-1-(3-methoxypropylsulfonyl)-4-methylsulfanylpiperidine-4-carboximidamide

C11H23N3O4S2 — CID 77108913

IUPACN'-hydroxy-1-(3-methoxypropylsulfonyl)-4-methylsulfanylpiperidine-4-carboximidamide
SMILESCOCCCS(=O)(=O)N1CCC(SC)(C(N)=NO)CC1
InChIInChI=1S/C11H23N3O4S2/c1-18-8-3-9-20(16,17)14-6-4-11(19-2,5-7-14)10(12)13-15/h15H,3-9H2,1-2H3,(H2,12,13)
InChIKeyPLSLZODPOSZTBA-UHFFFAOYSA-N
MW325.46 g/mol
LogP0.30
Rot. Bonds7

About N'-hydroxy-1-(3-methoxypropylsulfonyl)-4-methylsulfanylpiperidine-4-carboximidamide

N'-hydroxy-1-(3-methoxypropylsulfonyl)-4-methylsulfanylpiperidine-4-carboximidamide (PubChem CID 77108913) has the molecular formula C11H23N3O4S2 and a molecular weight of 325.46 g/mol. Its IUPAC name is N'-hydroxy-1-(3-methoxypropylsulfonyl)-4-methylsulfanylpiperidine-4-carboximidamide.

Molecular Properties

Compound NameN'-hydroxy-1-(3-methoxypropylsulfonyl)-4-methylsulfanylpiperidine-4-carboximidamide
PubChem CID77108913
Molecular FormulaC11H23N3O4S2
Molecular Weight325.46 g/mol
Exact Mass325.11
IUPAC NameN'-hydroxy-1-(3-methoxypropylsulfonyl)-4-methylsulfanylpiperidine-4-carboximidamide
SMILESCOCCCS(=O)(=O)N1CCC(SC)(C(N)=NO)CC1
InChIInChI=1S/C11H23N3O4S2/c1-18-8-3-9-20(16,17)14-6-4-11(19-2,5-7-14)10(12)13-15/h15H,3-9H2,1-2H3,(H2,12,13)
InChIKeyPLSLZODPOSZTBA-UHFFFAOYSA-N
XLogP0.30
TPSA105.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.46
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

N'-hydroxy-1-(4-methoxybutyl)-4-methylsulfanylpiperidine-4-carboximidamide
CID 104647780
N'-hydroxy-1-(2-methoxyacetyl)-4-methylsulfanylpiperidine-4-carboximidamide
CID 77108950
N'-hydroxy-2-[4-(3-methoxypropylsulfonyl)piperazin-1-yl]propanimidamide
CID 77012577
1-(3-methoxypropylsulfonyl)-4-methylpiperidine-4-carbonitrile
CID 113362560
2-[4-(3-methoxypropylsulfonyl)piperazin-1-yl]-2-methylpropanethioamide
CID 63342038
N'-hydroxy-4-methylsulfanyl-1-[3-(2,2,2-trifluoroethoxy)propyl]piperidine-4-carboximidamide
CID 77108666
N'-hydroxy-4-methyl-1-(2-propan-2-yloxyethylsulfonyl)piperidine-4-carboximidamide
CID 107162672
1-(3-methoxypropylsulfonyl)piperazine;hydrochloride
CID 71756651
[1-(3-methoxypropylsulfonyl)piperidin-4-yl]methanamine
CID 63288293
N'-hydroxy-4-methylsulfanyl-1-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]piperidine-4-carboximidamide
CID 103415739
4-(N'-hydroxycarbamimidoyl)-N,N-dimethyl-4-methylsulfanylpiperidine-1-carboxamide
CID 79153764
2-[4-(3-methoxypropylsulfonyl)piperazin-1-yl]acetic acid
CID 63290308

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-1-(3-methoxypropylsulfonyl)-4-methylsulfanylpiperidine-4-carboximidamide?
The IUPAC name of N'-hydroxy-1-(3-methoxypropylsulfonyl)-4-methylsulfanylpiperidine-4-carboximidamide (CID 77108913) is N'-hydroxy-1-(3-methoxypropylsulfonyl)-4-methylsulfanylpiperidine-4-carboximidamide.
What is the SMILES notation for N'-hydroxy-1-(3-methoxypropylsulfonyl)-4-methylsulfanylpiperidine-4-carboximidamide?
The canonical SMILES for N'-hydroxy-1-(3-methoxypropylsulfonyl)-4-methylsulfanylpiperidine-4-carboximidamide is COCCCS(=O)(=O)N1CCC(SC)(C(N)=NO)CC1.
What is the InChIKey of N'-hydroxy-1-(3-methoxypropylsulfonyl)-4-methylsulfanylpiperidine-4-carboximidamide?
The InChIKey is PLSLZODPOSZTBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23N3O4S2/c1-18-8-3-9-20(16,17)14-6-4-11(19-2,5-7-14)10(12)13-15/h15H,3-9H2,1-2H3,(H2,12,13).
What are the key properties of N'-hydroxy-1-(3-methoxypropylsulfonyl)-4-methylsulfanylpiperidine-4-carboximidamide?
N'-hydroxy-1-(3-methoxypropylsulfonyl)-4-methylsulfanylpiperidine-4-carboximidamide has a molecular weight of 325.46 g/mol, XLogP of 0.30, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-1-(3-methoxypropylsulfonyl)-4-methylsulfanylpiperidine-4-carboximidamide is sourced from PubChem (CID 77108913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).