N'-hydroxy-4-[2-(4-hydroxybutylamino)ethylsulfonyl]benzenecarboximidamide

C13H21N3O4S — CID 106842322

IUPACN'-hydroxy-4-[2-(4-hydroxybutylamino)ethylsulfonyl]benzenecarboximidamide
SMILESN/C(=N/O)c1ccc(S(=O)(=O)CCNCCCCO)cc1
InChIInChI=1S/C13H21N3O4S/c14-13(16-18)11-3-5-12(6-4-11)21(19,20)10-8-15-7-1-2-9-17/h3-6,15,17-18H,1-2,7-10H2,(H2,14,16)
InChIKeyOJBVNJMUYIBYQH-UHFFFAOYSA-N
MW315.40 g/mol
LogP-0.08
Rot. Bonds9

About N'-hydroxy-4-[2-(4-hydroxybutylamino)ethylsulfonyl]benzenecarboximidamide

N'-hydroxy-4-[2-(4-hydroxybutylamino)ethylsulfonyl]benzenecarboximidamide (PubChem CID 106842322) has the molecular formula C13H21N3O4S and a molecular weight of 315.40 g/mol. Its IUPAC name is N'-hydroxy-4-[2-(4-hydroxybutylamino)ethylsulfonyl]benzenecarboximidamide.

Molecular Properties

Compound NameN'-hydroxy-4-[2-(4-hydroxybutylamino)ethylsulfonyl]benzenecarboximidamide
PubChem CID106842322
Molecular FormulaC13H21N3O4S
Molecular Weight315.40 g/mol
Exact Mass315.13
IUPAC NameN'-hydroxy-4-[2-(4-hydroxybutylamino)ethylsulfonyl]benzenecarboximidamide
SMILESN/C(=N/O)c1ccc(S(=O)(=O)CCNCCCCO)cc1
InChIInChI=1S/C13H21N3O4S/c14-13(16-18)11-3-5-12(6-4-11)21(19,20)10-8-15-7-1-2-9-17/h3-6,15,17-18H,1-2,7-10H2,(H2,14,16)
InChIKeyOJBVNJMUYIBYQH-UHFFFAOYSA-N
XLogP-0.08
TPSA125.01 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 5-0.08
H-Bond Donors ≤ 54
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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Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-4-[2-(4-hydroxybutylamino)ethylsulfonyl]benzenecarboximidamide?
The IUPAC name of N'-hydroxy-4-[2-(4-hydroxybutylamino)ethylsulfonyl]benzenecarboximidamide (CID 106842322) is N'-hydroxy-4-[2-(4-hydroxybutylamino)ethylsulfonyl]benzenecarboximidamide.
What is the SMILES notation for N'-hydroxy-4-[2-(4-hydroxybutylamino)ethylsulfonyl]benzenecarboximidamide?
The canonical SMILES for N'-hydroxy-4-[2-(4-hydroxybutylamino)ethylsulfonyl]benzenecarboximidamide is N/C(=N/O)c1ccc(S(=O)(=O)CCNCCCCO)cc1.
What is the InChIKey of N'-hydroxy-4-[2-(4-hydroxybutylamino)ethylsulfonyl]benzenecarboximidamide?
The InChIKey is OJBVNJMUYIBYQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O4S/c14-13(16-18)11-3-5-12(6-4-11)21(19,20)10-8-15-7-1-2-9-17/h3-6,15,17-18H,1-2,7-10H2,(H2,14,16).
What are the key properties of N'-hydroxy-4-[2-(4-hydroxybutylamino)ethylsulfonyl]benzenecarboximidamide?
N'-hydroxy-4-[2-(4-hydroxybutylamino)ethylsulfonyl]benzenecarboximidamide has a molecular weight of 315.40 g/mol, XLogP of -0.08, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-4-[2-(4-hydroxybutylamino)ethylsulfonyl]benzenecarboximidamide is sourced from PubChem (CID 106842322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).