2-[benzylsulfonyl(propyl)amino]-N'-hydroxyethanimidamide

C12H19N3O3S — CID 76927546

IUPAC2-[benzylsulfonyl(propyl)amino]-N'-hydroxyethanimidamide
SMILESCCCN(CC(N)=NO)S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C12H19N3O3S/c1-2-8-15(9-12(13)14-16)19(17,18)10-11-6-4-3-5-7-11/h3-7,16H,2,8-10H2,1H3,(H2,13,14)
InChIKeyJKOMAXRYTRERRL-UHFFFAOYSA-N
MW285.37 g/mol
LogP0.97
Rot. Bonds7

About 2-[benzylsulfonyl(propyl)amino]-N'-hydroxyethanimidamide

2-[benzylsulfonyl(propyl)amino]-N'-hydroxyethanimidamide (PubChem CID 76927546) has the molecular formula C12H19N3O3S and a molecular weight of 285.37 g/mol. Its IUPAC name is 2-[benzylsulfonyl(propyl)amino]-N'-hydroxyethanimidamide.

Molecular Properties

Compound Name2-[benzylsulfonyl(propyl)amino]-N'-hydroxyethanimidamide
PubChem CID76927546
Molecular FormulaC12H19N3O3S
Molecular Weight285.37 g/mol
Exact Mass285.11
IUPAC Name2-[benzylsulfonyl(propyl)amino]-N'-hydroxyethanimidamide
SMILESCCCN(CC(N)=NO)S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C12H19N3O3S/c1-2-8-15(9-12(13)14-16)19(17,18)10-11-6-4-3-5-7-11/h3-7,16H,2,8-10H2,1H3,(H2,13,14)
InChIKeyJKOMAXRYTRERRL-UHFFFAOYSA-N
XLogP0.97
TPSA95.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-[benzenesulfonyl(propyl)amino]-N'-hydroxyethanimidamide
CID 76927437
N-(3-aminopropyl)-1-phenyl-N-propylmethanesulfonamide
CID 43136946
2-[2,2-dimethylpropylsulfonyl(propyl)amino]-N'-hydroxyethanimidamide
CID 77045063
N-(2-aminoethyl)-N-butyl-1-phenylmethanesulfonamide
CID 63766951
2-[cyclopropylmethylsulfonyl(propyl)amino]-N'-hydroxyethanimidamide
CID 77052461
2-[(4-fluorophenyl)sulfonyl-propylamino]-N'-hydroxyethanimidamide
CID 76927441
2-[2-ethoxyethylsulfonyl(propyl)amino]-N'-hydroxyethanimidamide
CID 76988819
N'-hydroxy-2-[propyl(pyridin-3-ylsulfonyl)amino]ethanimidamide
CID 76927443
N-(2-bromoethyl)-N-butyl-1-phenylmethanesulfonamide
CID 80669812
2-[(5-ethylthiophen-2-yl)sulfonyl-propylamino]-N'-hydroxyethanimidamide
CID 76927493
2-[2-cyclobutylethylsulfonyl(propyl)amino]-N'-hydroxyethanimidamide
CID 112747021
methyl 2-[(3-aminophenyl)methylsulfonyl-propylamino]acetate
CID 61107386

Frequently Asked Questions

What is the IUPAC name of 2-[benzylsulfonyl(propyl)amino]-N'-hydroxyethanimidamide?
The IUPAC name of 2-[benzylsulfonyl(propyl)amino]-N'-hydroxyethanimidamide (CID 76927546) is 2-[benzylsulfonyl(propyl)amino]-N'-hydroxyethanimidamide.
What is the SMILES notation for 2-[benzylsulfonyl(propyl)amino]-N'-hydroxyethanimidamide?
The canonical SMILES for 2-[benzylsulfonyl(propyl)amino]-N'-hydroxyethanimidamide is CCCN(CC(N)=NO)S(=O)(=O)Cc1ccccc1.
What is the InChIKey of 2-[benzylsulfonyl(propyl)amino]-N'-hydroxyethanimidamide?
The InChIKey is JKOMAXRYTRERRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3S/c1-2-8-15(9-12(13)14-16)19(17,18)10-11-6-4-3-5-7-11/h3-7,16H,2,8-10H2,1H3,(H2,13,14).
What are the key properties of 2-[benzylsulfonyl(propyl)amino]-N'-hydroxyethanimidamide?
2-[benzylsulfonyl(propyl)amino]-N'-hydroxyethanimidamide has a molecular weight of 285.37 g/mol, XLogP of 0.97, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzylsulfonyl(propyl)amino]-N'-hydroxyethanimidamide is sourced from PubChem (CID 76927546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).