2-(N'-hydroxycarbamimidoyl)-N-(2-methylsulfonylethyl)pentanamide

C9H19N3O4S — CID 76926405

IUPAC2-(N'-hydroxycarbamimidoyl)-N-(2-methylsulfonylethyl)pentanamide
SMILESCCCC(C(=O)NCCS(C)(=O)=O)C(N)=NO
InChIInChI=1S/C9H19N3O4S/c1-3-4-7(8(10)12-14)9(13)11-5-6-17(2,15)16/h7,14H,3-6H2,1-2H3,(H2,10,12)(H,11,13)
InChIKeyJDXSAMAECJKMTO-UHFFFAOYSA-N
MW265.33 g/mol
LogP-0.69
Rot. Bonds7

About 2-(N'-hydroxycarbamimidoyl)-N-(2-methylsulfonylethyl)pentanamide

2-(N'-hydroxycarbamimidoyl)-N-(2-methylsulfonylethyl)pentanamide (PubChem CID 76926405) has the molecular formula C9H19N3O4S and a molecular weight of 265.33 g/mol. Its IUPAC name is 2-(N'-hydroxycarbamimidoyl)-N-(2-methylsulfonylethyl)pentanamide.

Molecular Properties

Compound Name2-(N'-hydroxycarbamimidoyl)-N-(2-methylsulfonylethyl)pentanamide
PubChem CID76926405
Molecular FormulaC9H19N3O4S
Molecular Weight265.33 g/mol
Exact Mass265.11
IUPAC Name2-(N'-hydroxycarbamimidoyl)-N-(2-methylsulfonylethyl)pentanamide
SMILESCCCC(C(=O)NCCS(C)(=O)=O)C(N)=NO
InChIInChI=1S/C9H19N3O4S/c1-3-4-7(8(10)12-14)9(13)11-5-6-17(2,15)16/h7,14H,3-6H2,1-2H3,(H2,10,12)(H,11,13)
InChIKeyJDXSAMAECJKMTO-UHFFFAOYSA-N
XLogP-0.69
TPSA121.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 5-0.69
H-Bond Donors ≤ 53
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

N-[3-(diethylamino)propyl]-2-(N'-hydroxycarbamimidoyl)pentanamide
CID 76926351
2-(N'-hydroxycarbamimidoyl)-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]pentanamide
CID 79350952
2-(N'-hydroxycarbamimidoyl)-N-(2-piperidin-1-ylethyl)pentanamide
CID 76925702
N-(2-ethylhexyl)-2-(N'-hydroxycarbamimidoyl)pentanamide
CID 107817673
2-(N'-hydroxycarbamimidoyl)-N-(3-morpholin-4-ylpropyl)pentanamide
CID 76925048
2-(N'-hydroxycarbamimidoyl)-N-(3-phenylpropyl)pentanamide
CID 76925665
N-(2-ethoxy-2-methylpropyl)-2-(N'-hydroxycarbamimidoyl)pentanamide
CID 104985210
N-[2-(2-fluorophenyl)ethyl]-2-(N'-hydroxycarbamimidoyl)pentanamide
CID 76926629
2-(N'-hydroxycarbamimidoyl)-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]pentanamide
CID 106421839
2-(N'-hydroxycarbamimidoyl)-N-[2-(oxolan-2-yl)ethyl]pentanamide
CID 76924102
N-cyclopentyl-2-(N'-hydroxycarbamimidoyl)pentanamide
CID 76926462
2-(N'-hydroxycarbamimidoyl)-N-[(2-methylphenyl)methyl]pentanamide
CID 76925362

Frequently Asked Questions

What is the IUPAC name of 2-(N'-hydroxycarbamimidoyl)-N-(2-methylsulfonylethyl)pentanamide?
The IUPAC name of 2-(N'-hydroxycarbamimidoyl)-N-(2-methylsulfonylethyl)pentanamide (CID 76926405) is 2-(N'-hydroxycarbamimidoyl)-N-(2-methylsulfonylethyl)pentanamide.
What is the SMILES notation for 2-(N'-hydroxycarbamimidoyl)-N-(2-methylsulfonylethyl)pentanamide?
The canonical SMILES for 2-(N'-hydroxycarbamimidoyl)-N-(2-methylsulfonylethyl)pentanamide is CCCC(C(=O)NCCS(C)(=O)=O)C(N)=NO.
What is the InChIKey of 2-(N'-hydroxycarbamimidoyl)-N-(2-methylsulfonylethyl)pentanamide?
The InChIKey is JDXSAMAECJKMTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N3O4S/c1-3-4-7(8(10)12-14)9(13)11-5-6-17(2,15)16/h7,14H,3-6H2,1-2H3,(H2,10,12)(H,11,13).
What are the key properties of 2-(N'-hydroxycarbamimidoyl)-N-(2-methylsulfonylethyl)pentanamide?
2-(N'-hydroxycarbamimidoyl)-N-(2-methylsulfonylethyl)pentanamide has a molecular weight of 265.33 g/mol, XLogP of -0.69, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N'-hydroxycarbamimidoyl)-N-(2-methylsulfonylethyl)pentanamide is sourced from PubChem (CID 76926405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).