N,N'-dihydroxy-2-(4-methylsulfinylphenyl)sulfinylpentanediamide

C12H16N2O6S2 — CID 54071585

IUPACN,N'-dihydroxy-2-(4-methylsulfinylphenyl)sulfinylpentanediamide
SMILESCS(=O)c1ccc(S(=O)C(CCC(=O)NO)C(=O)NO)cc1
InChIInChI=1S/C12H16N2O6S2/c1-21(19)8-2-4-9(5-3-8)22(20)10(12(16)14-18)6-7-11(15)13-17/h2-5,10,17-18H,6-7H2,1H3,(H,13,15)(H,14,16)
InChIKeyMGVAVXGWLUOGLG-UHFFFAOYSA-N
MW348.40 g/mol
LogP-0.31
Rot. Bonds7

About N,N'-dihydroxy-2-(4-methylsulfinylphenyl)sulfinylpentanediamide

N,N'-dihydroxy-2-(4-methylsulfinylphenyl)sulfinylpentanediamide (PubChem CID 54071585) has the molecular formula C12H16N2O6S2 and a molecular weight of 348.40 g/mol. Its IUPAC name is N,N'-dihydroxy-2-(4-methylsulfinylphenyl)sulfinylpentanediamide.

Molecular Properties

Compound NameN,N'-dihydroxy-2-(4-methylsulfinylphenyl)sulfinylpentanediamide
PubChem CID54071585
Molecular FormulaC12H16N2O6S2
Molecular Weight348.40 g/mol
Exact Mass348.04
IUPAC NameN,N'-dihydroxy-2-(4-methylsulfinylphenyl)sulfinylpentanediamide
SMILESCS(=O)c1ccc(S(=O)C(CCC(=O)NO)C(=O)NO)cc1
InChIInChI=1S/C12H16N2O6S2/c1-21(19)8-2-4-9(5-3-8)22(20)10(12(16)14-18)6-7-11(15)13-17/h2-5,10,17-18H,6-7H2,1H3,(H,13,15)(H,14,16)
InChIKeyMGVAVXGWLUOGLG-UHFFFAOYSA-N
XLogP-0.31
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 5-0.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', '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,N'-dihydroxy-2-(4-methylsulfinylphenyl)sulfinylpentanediamide?
The IUPAC name of N,N'-dihydroxy-2-(4-methylsulfinylphenyl)sulfinylpentanediamide (CID 54071585) is N,N'-dihydroxy-2-(4-methylsulfinylphenyl)sulfinylpentanediamide.
What is the SMILES notation for N,N'-dihydroxy-2-(4-methylsulfinylphenyl)sulfinylpentanediamide?
The canonical SMILES for N,N'-dihydroxy-2-(4-methylsulfinylphenyl)sulfinylpentanediamide is CS(=O)c1ccc(S(=O)C(CCC(=O)NO)C(=O)NO)cc1.
What is the InChIKey of N,N'-dihydroxy-2-(4-methylsulfinylphenyl)sulfinylpentanediamide?
The InChIKey is MGVAVXGWLUOGLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O6S2/c1-21(19)8-2-4-9(5-3-8)22(20)10(12(16)14-18)6-7-11(15)13-17/h2-5,10,17-18H,6-7H2,1H3,(H,13,15)(H,14,16).
What are the key properties of N,N'-dihydroxy-2-(4-methylsulfinylphenyl)sulfinylpentanediamide?
N,N'-dihydroxy-2-(4-methylsulfinylphenyl)sulfinylpentanediamide has a molecular weight of 348.40 g/mol, XLogP of -0.31, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-dihydroxy-2-(4-methylsulfinylphenyl)sulfinylpentanediamide is sourced from PubChem (CID 54071585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).