N'-hydroxy-2-(3-methoxypropylsulfonylamino)-3-methylbutanimidamide

C9H21N3O4S — CID 77038730

IUPACN'-hydroxy-2-(3-methoxypropylsulfonylamino)-3-methylbutanimidamide
SMILESCOCCCS(=O)(=O)NC(C(N)=NO)C(C)C
InChIInChI=1S/C9H21N3O4S/c1-7(2)8(9(10)11-13)12-17(14,15)6-4-5-16-3/h7-8,12-13H,4-6H2,1-3H3,(H2,10,11)
InChIKeyCFRHYKFKIZSNFD-UHFFFAOYSA-N
MW267.35 g/mol
LogP-0.29
Rot. Bonds8

About N'-hydroxy-2-(3-methoxypropylsulfonylamino)-3-methylbutanimidamide

N'-hydroxy-2-(3-methoxypropylsulfonylamino)-3-methylbutanimidamide (PubChem CID 77038730) has the molecular formula C9H21N3O4S and a molecular weight of 267.35 g/mol. Its IUPAC name is N'-hydroxy-2-(3-methoxypropylsulfonylamino)-3-methylbutanimidamide.

Molecular Properties

Compound NameN'-hydroxy-2-(3-methoxypropylsulfonylamino)-3-methylbutanimidamide
PubChem CID77038730
Molecular FormulaC9H21N3O4S
Molecular Weight267.35 g/mol
Exact Mass267.13
IUPAC NameN'-hydroxy-2-(3-methoxypropylsulfonylamino)-3-methylbutanimidamide
SMILESCOCCCS(=O)(=O)NC(C(N)=NO)C(C)C
InChIInChI=1S/C9H21N3O4S/c1-7(2)8(9(10)11-13)12-17(14,15)6-4-5-16-3/h7-8,12-13H,4-6H2,1-3H3,(H2,10,11)
InChIKeyCFRHYKFKIZSNFD-UHFFFAOYSA-N
XLogP-0.29
TPSA114.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 5-0.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-3-(3-methoxypropylsulfonylamino)butanimidamide
CID 76994145
2-cyclopropyl-N'-hydroxy-2-(3-methoxypropylsulfonylamino)ethanimidamide
CID 77038259
2-(4-methoxybutylsulfonylamino)-3-methylbutanoic acid
CID 122067962
N'-hydroxy-3-(2-methoxyethylsulfonylamino)-2-methylpropanimidamide
CID 76953299
N'-hydroxy-3-methyl-2-(propan-2-ylsulfamoylamino)butanimidamide
CID 104978521
N'-hydroxy-5-(3-methoxypropylsulfonylamino)pentanimidamide
CID 77036941
N'-hydroxy-2-[4-(3-methoxypropylsulfonyl)piperazin-1-yl]propanimidamide
CID 77012577
2-(diethylsulfamoylamino)-N'-hydroxy-3-methylbutanimidamide
CID 77038489
3-(3-methoxypropylsulfonylamino)pentanethioamide
CID 63290053
tert-butyl (2R)-2-(butylsulfonylamino)-3-methylbutanoate
CID 81002609
(2S)-5-amino-2-(3-methoxypropylsulfonylamino)-5-oxopentanoic acid
CID 55172494
N'-hydroxy-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanimidamide
CID 77038573

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-2-(3-methoxypropylsulfonylamino)-3-methylbutanimidamide?
The IUPAC name of N'-hydroxy-2-(3-methoxypropylsulfonylamino)-3-methylbutanimidamide (CID 77038730) is N'-hydroxy-2-(3-methoxypropylsulfonylamino)-3-methylbutanimidamide.
What is the SMILES notation for N'-hydroxy-2-(3-methoxypropylsulfonylamino)-3-methylbutanimidamide?
The canonical SMILES for N'-hydroxy-2-(3-methoxypropylsulfonylamino)-3-methylbutanimidamide is COCCCS(=O)(=O)NC(C(N)=NO)C(C)C.
What is the InChIKey of N'-hydroxy-2-(3-methoxypropylsulfonylamino)-3-methylbutanimidamide?
The InChIKey is CFRHYKFKIZSNFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21N3O4S/c1-7(2)8(9(10)11-13)12-17(14,15)6-4-5-16-3/h7-8,12-13H,4-6H2,1-3H3,(H2,10,11).
What are the key properties of N'-hydroxy-2-(3-methoxypropylsulfonylamino)-3-methylbutanimidamide?
N'-hydroxy-2-(3-methoxypropylsulfonylamino)-3-methylbutanimidamide has a molecular weight of 267.35 g/mol, XLogP of -0.29, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-2-(3-methoxypropylsulfonylamino)-3-methylbutanimidamide is sourced from PubChem (CID 77038730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).